[CP2K-user] cp2k v8.1: wrong regtests with mpiranks=4
fa...@gmail.com
fabia... at gmail.com
Thu Jan 14 10:58:07 UTC 2021
The file did not attach, here it is.
On Thursday, 14 January 2021 at 11:56:06 UTC+1 fa... at gmail.com wrote:
> Hi,
>
> I've compile cp2k 8.1 on my local machine using the toolchain to provide
> the libraries. The computer runs CentOS 7.6 and I used gcc 9.2 for the
> compilation. Cuda is disabled.
>
> Running the regtests with the default mpiranks = 2 sucessfully completes
> the tests. However, when I increase mpiranks to 4 some of the tests are
> wrong (the tests that are wrong are enables both with mpiranks = 2 and
> mpiranks =4). I have attached the output of make test below.
>
> What could cause the increase of the number of mpiranks to result in wrong
> tests?
>
> Cheers,
> Fabian
>
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cd /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp; /usr/zupo/local/ntcad/cp2k-8.1/tools/regtesting/do_regtest -quick -arch local-tortin -version psmp -cp2kdir ../../../
*************************** testing started ******************************
started on Thu Jan 14 09:25:16 CET 2021
configuration: local-tortin-psmp
regtesting location summary file: /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/summary.txt
regtesting location error_summary file: /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/error_summary
regtesting location memory_summary file: /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/memory_summary
regtesting location output dir: /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16
regtesting location last dir: /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/LAST-local-tortin-psmp
---------------------------- Settings ------------------------------------
maxtasks = 128
numprocs = 4
OMP_NUM_THREADS = 2
cp2k_run_prefix = mpiexec --bind-to none -np 4
cp2k_run_postfix =
cp2k_prefix = mpiexec --bind-to none -np 4 /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/../../..//exe/local-tortin/cp2k.psmp
cp2k_postfix =
cp2k_version = psmp
dir_triplet = local-tortin
job_max_time = 400
leakcheck = NO
doretest = no
nobuild = build
quick = quick
shard = 1 / 1
skiptest = noskiptest
do_unit_test = yes
farming = no
maxbuildtasks = 128
mem_limit = unlimited
--------------------------- GIT ------------------------------------------
CommitSHA: 0bfbd41a7402152da7b86a103d5d95a4184367d9
Commmit SHA of submodule in exts/dbcsr/modules/tools/build_utils/fypp: 7895a7efb7d2f07dc284cece6cc9474297b8dc55
Commmit SHA of submodule in exts/dbcsr: 46cd0928465ee6bf21d82e5aac0a1970dcb54501
Commmit SHA of submodule in tools/prettify/fprettify: 2b2801bf91dd651c417c232bb891d407bf81085c
CommitTime: 2020-12-30 17:15:46 +0100
CommitAuthor: Ole Schütt
CommitAuthorEmail: ole.s... at cp2k.org
CommitSubject: Store the revision number of the release branch
--------------------------- Resource limits ------------------------------
RESOURCE DESCRIPTION SOFT HARD UNITS
AS address space limit unlimited unlimited bytes
CORE max core file size 0 unlimited blocks
CPU CPU time unlimited unlimited seconds
DATA max data size unlimited unlimited bytes
FSIZE max file size unlimited unlimited blocks
LOCKS max number of file locks held unlimited unlimited
MEMLOCK max locked-in-memory address space 65536 65536 bytes
MSGQUEUE max bytes in POSIX mqueues 819200 819200 bytes
NICE max nice prio allowed to raise 0 0
NOFILE max number of open files 1024 4096
NPROC max number of processes 4096 2062533
RSS max resident set size unlimited unlimited pages
RTPRIO max real-time priority 0 0
RTTIME timeout for real-time tasks unlimited unlimited microsecs
SIGPENDING max number of pending signals 2062533 2062533
STACK max stack size unlimited unlimited bytes
--------------------------- SELinux --------------------------------------
SELinux is installed and is Disabled
--------------------------- Preparations ---------------------------------
Quick testing, no realclean
--------------------------- ARCH-file ------------------------------------
CC = gcc
CXX = g++
AR = ar -r
FC = mpif90
LD = mpif90
#
DFLAGS = -D__LIBXSMM -D__parallel -D__FFTW3 -D__LIBINT -D__LIBXC -D__SCALAPACK -D__COSMA -D__ELPA -D__GSL -D__HDF5 -D__LIBVDWXC -D__SPGLIB -D__LIBVORI -D__SPFFT -D__SIRIUS
#
WFLAGS = -Werror=aliasing -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs -Werror=target-lifetime -Werror=underflow -Werror=unused-but-set-variable -Werror=unused-variable -Werror=unused-dummy-argument -Werror=conversion -Werror=zerotrip -Wno-maybe-uninitialized -Wuninitialized -Wuse-without-only
#
FCDEBFLAGS = -fbacktrace -ffree-form -fimplicit-none -std=f2008
CFLAGS = -march=native -mtune=native -fno-omit-frame-pointer -g -O3 -funroll-loops $(PROFOPT) -fopenmp -I'/usr/zupo/local/ntcad/cp2k-8.1/libs/local-tortin/install/openblas-0.3.10/include' -I'/usr/zupo/local/ntcad/cp2k-8.1/libs/local-tortin/install/fftw-3.3.8/include' -I'/usr/zupo/local/ntcad/cp2k-8.1/libs/local-tortin/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/usr/zupo/local/ntcad/cp2k-8.1/libs/local-tortin/install/libxc-4.3.4/include' -I'/usr/zupo/local/ntcad/cp2k-8.1/libs/local-tortin/install/libxsmm-1.16.1/include' -I'/usr/zupo/local/ntcad/cp2k-8.1/libs/local-tortin/install/cosma-2.2.0/include' -I'/usr/zupo/local/ntcad/cp2k-8.1/libs/local-tortin/install/elpa-2020.05.001/include/elpa_openmp-2020.05.001/modules' -I'/usr/zupo/local/ntcad/cp2k-8.1/libs/local-tortin/install/elpa-2020.05.001/include/elpa_openmp-2020.05.001/elpa' -I'/usr/zupo/local/ntcad/cp2k-8.1/libs/local-tortin/install/gsl-2.6/include' -I/usr/zupo/local/ntcad/cp2k-8.1/libs/local-tortin/install/hdf5-1.12.0/include -I/usr/zupo/local/ntcad/cp2k-8.1/libs/local-tortin/install/libvdwxc-0.4.0/include -I/usr/zupo/local/ntcad/cp2k-8.1/libs/local-tortin/install/spglib-1.16.0/include -I'/usr/zupo/local/ntcad/cp2k-8.1/libs/local-tortin/install/SpFFT-0.9.13/include' -I/usr/zupo/local/ntcad/cp2k-8.1/libs/local-tortin/install/sirius-7.0.0/include -std=c99 -Wall -Wextra -Werror $(DFLAGS)
FCFLAGS = -march=native -mtune=native -fno-omit-frame-pointer -g -O3 -funroll-loops $(PROFOPT) -fopenmp -I'/usr/zupo/local/ntcad/cp2k-8.1/libs/local-tortin/install/openblas-0.3.10/include' -I'/usr/zupo/local/ntcad/cp2k-8.1/libs/local-tortin/install/fftw-3.3.8/include' -I'/usr/zupo/local/ntcad/cp2k-8.1/libs/local-tortin/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/usr/zupo/local/ntcad/cp2k-8.1/libs/local-tortin/install/libxc-4.3.4/include' -I'/usr/zupo/local/ntcad/cp2k-8.1/libs/local-tortin/install/libxsmm-1.16.1/include' -I'/usr/zupo/local/ntcad/cp2k-8.1/libs/local-tortin/install/cosma-2.2.0/include' -I'/usr/zupo/local/ntcad/cp2k-8.1/libs/local-tortin/install/elpa-2020.05.001/include/elpa_openmp-2020.05.001/modules' -I'/usr/zupo/local/ntcad/cp2k-8.1/libs/local-tortin/install/elpa-2020.05.001/include/elpa_openmp-2020.05.001/elpa' -I'/usr/zupo/local/ntcad/cp2k-8.1/libs/local-tortin/install/gsl-2.6/include' -I/usr/zupo/local/ntcad/cp2k-8.1/libs/local-tortin/install/hdf5-1.12.0/include -I/usr/zupo/local/ntcad/cp2k-8.1/libs/local-tortin/install/libvdwxc-0.4.0/include -I/usr/zupo/local/ntcad/cp2k-8.1/libs/local-tortin/install/spglib-1.16.0/include -I'/usr/zupo/local/ntcad/cp2k-8.1/libs/local-tortin/install/SpFFT-0.9.13/include' -I/usr/zupo/local/ntcad/cp2k-8.1/libs/local-tortin/install/sirius-7.0.0/include $(FCDEBFLAGS) $(WFLAGS) $(DFLAGS)
#
LDFLAGS = $(FCFLAGS) -Wl,--enable-new-dtags -L'/usr/zupo/local/linux-local/mpich-3.3.2/gcc/lib' -Wl,-rpath='/usr/zupo/local/linux-local/mpich-3.3.2/gcc/lib' -L'/usr/zupo/local/ntcad/cp2k-8.1/libs/local-tortin/install/openblas-0.3.10/lib' -Wl,-rpath='/usr/zupo/local/ntcad/cp2k-8.1/libs/local-tortin/install/openblas-0.3.10/lib' -L'/usr/zupo/local/ntcad/cp2k-8.1/libs/local-tortin/install/fftw-3.3.8/lib' -Wl,-rpath='/usr/zupo/local/ntcad/cp2k-8.1/libs/local-tortin/install/fftw-3.3.8/lib' -L'/usr/zupo/local/ntcad/cp2k-8.1/libs/local-tortin/install/libint-v2.6.0-cp2k-lmax-5/lib' -L'/usr/zupo/local/ntcad/cp2k-8.1/libs/local-tortin/install/libxc-4.3.4/lib' -Wl,-rpath='/usr/zupo/local/ntcad/cp2k-8.1/libs/local-tortin/install/libxc-4.3.4/lib' -L'/usr/zupo/local/ntcad/cp2k-8.1/libs/local-tortin/install/libxsmm-1.16.1/lib' -Wl,-rpath='/usr/zupo/local/ntcad/cp2k-8.1/libs/local-tortin/install/libxsmm-1.16.1/lib' -L'/usr/zupo/local/ntcad/cp2k-8.1/libs/local-tortin/install/scalapack-2.1.0/lib' -Wl,-rpath='/usr/zupo/local/ntcad/cp2k-8.1/libs/local-tortin/install/scalapack-2.1.0/lib' -L'/usr/zupo/local/ntcad/cp2k-8.1/libs/local-tortin/install/cosma-2.2.0/lib' -Wl,-rpath='/usr/zupo/local/ntcad/cp2k-8.1/libs/local-tortin/install/cosma-2.2.0/lib' -L'/usr/zupo/local/ntcad/cp2k-8.1/libs/local-tortin/install/elpa-2020.05.001/lib' -Wl,-rpath='/usr/zupo/local/ntcad/cp2k-8.1/libs/local-tortin/install/elpa-2020.05.001/lib' -L'/usr/zupo/local/ntcad/cp2k-8.1/libs/local-tortin/install/gsl-2.6/lib' -Wl,-rpath='/usr/zupo/local/ntcad/cp2k-8.1/libs/local-tortin/install/gsl-2.6/lib' -L'/usr/zupo/local/ntcad/cp2k-8.1/libs/local-tortin/install/hdf5-1.12.0/lib' -Wl,-rpath='/usr/zupo/local/ntcad/cp2k-8.1/libs/local-tortin/install/hdf5-1.12.0/lib' -L'/usr/zupo/local/ntcad/cp2k-8.1/libs/local-tortin/install/libvdwxc-0.4.0/lib' -Wl,-rpath='/usr/zupo/local/ntcad/cp2k-8.1/libs/local-tortin/install/libvdwxc-0.4.0/lib' -L'/usr/zupo/local/ntcad/cp2k-8.1/libs/local-tortin/install/spglib-1.16.0/lib' -Wl,-rpath='/usr/zupo/local/ntcad/cp2k-8.1/libs/local-tortin/install/spglib-1.16.0/lib' -L'/usr/zupo/local/ntcad/cp2k-8.1/libs/local-tortin/install/libvori-201229/lib' -Wl,-rpath='/usr/zupo/local/ntcad/cp2k-8.1/libs/local-tortin/install/libvori-201229/lib' -L'/usr/zupo/local/ntcad/cp2k-8.1/libs/local-tortin/install/SpFFT-0.9.13/lib' -Wl,-rpath='/usr/zupo/local/ntcad/cp2k-8.1/libs/local-tortin/install/SpFFT-0.9.13/lib' -L'/usr/zupo/local/ntcad/cp2k-8.1/libs/local-tortin/install/sirius-7.0.0/lib' -Wl,-rpath='/usr/zupo/local/ntcad/cp2k-8.1/libs/local-tortin/install/sirius-7.0.0/lib'
LIBS = -lsirius -lspfft -lsymspg -lvdwxc -lhdf5 -lhdf5_hl -lgsl -lgslcblas -lelpa_openmp -lcosma_pxgemm -lcosma -lgrid2grid -lscalapack -lxsmmf -lxsmm -ldl -lpthread -lxcf03 -lxc -lint2 -lfftw3_mpi -lfftw3 -lfftw3_omp -lmpi -lmpicxx -lopenblas -lvori -lstdc++ -lstdc++
#
FYPPFLAGS = -n --line-marker-format=gfortran5
-------------------------- Build-Tools -----------------------------------
=========== FC (psmp) ===========
mpif90 --version
GNU Fortran (GCC) 9.2.0
Copyright (C) 2019 Free Software Foundation, Inc.
This is free software; see the source for copying conditions. There is NO
warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
=========== CC (psmp) ===========
gcc --version
gcc (GCC) 9.2.0
Copyright (C) 2019 Free Software Foundation, Inc.
This is free software; see the source for copying conditions. There is NO
warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
=========== AR (psmp) ===========
ar V
GNU ar (GNU Binutils) 2.35
Copyright (C) 2020 Free Software Foundation, Inc.
This program is free software; you may redistribute it under the terms of
the GNU General Public License version 3 or (at your option) any later version.
This program has absolutely no warranty.
========== Make (psmp) ==========
make --version
GNU Make 4.3
Built for x86_64-pc-linux-gnu
Copyright (C) 1988-2020 Free Software Foundation, Inc.
License GPLv3+: GNU GPL version 3 or later <http://gnu.org/licenses/gpl.html>
This is free software: you are free to change and redistribute it.
There is NO WARRANTY, to the extent permitted by law.
========= Python (psmp) =========
/usr/bin/env python3 --version
Python 3.7.4
----------------------- External Modules ---------------------------------
DBCSR Version: 2.1.0 (2020-12-09)
---------------------------- Modules -------------------------------------
Module system not installed.
------------------------ compiling cp2k ----------------------------------
make -j 128 ARCH=local-tortin VERSION=psmp
(make output is written to /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/make.out)
make -j 128 ARCH=local-tortin VERSION=psmp went fine (3 warnings)
------------------------ regtesting cp2k ---------------------------------
------------------------- dynamic libraries linked -----------------------
ldd /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/../../..//exe/local-tortin/cp2k.psmp :
linux-vdso.so.1 => (0x00002b3c90988000)
libspfft.so.0 => /usr/zupo/local/ntcad/cp2k-8.1/libs/local-tortin/install/SpFFT-0.9.13/lib/libspfft.so.0 (0x00002b3c90b8a000)
libsymspg.so.1 => /usr/zupo/local/ntcad/cp2k-8.1/libs/local-tortin/install/spglib-1.16.0/lib/libsymspg.so.1 (0x00002b3c9098d000)
libhdf5.so.200 => /usr/zupo/local/ntcad/cp2k-8.1/libs/local-tortin/install/hdf5-1.12.0/lib/libhdf5.so.200 (0x00002b3c922b8000)
libhdf5_hl.so.200 => /usr/zupo/local/ntcad/cp2k-8.1/libs/local-tortin/install/hdf5-1.12.0/lib/libhdf5_hl.so.200 (0x00002b3c909dd000)
libgsl.so.25 => /usr/zupo/local/ntcad/cp2k-8.1/libs/local-tortin/install/gsl-2.6/lib/libgsl.so.25 (0x00002b3c927c7000)
libgslcblas.so.0 => /usr/zupo/local/ntcad/cp2k-8.1/libs/local-tortin/install/gsl-2.6/lib/libgslcblas.so.0 (0x00002b3c90a03000)
libdl.so.2 => /lib64/libdl.so.2 (0x00002b3c92a91000)
libpthread.so.0 => /lib64/libpthread.so.0 (0x00002b3c92c95000)
libfftw3_mpi.so.3 => /usr/zupo/local/ntcad/cp2k-8.1/libs/local-tortin/install/fftw-3.3.8/lib/libfftw3_mpi.so.3 (0x00002b3c90a7a000)
libfftw3.so.3 => /usr/zupo/local/ntcad/cp2k-8.1/libs/local-tortin/install/fftw-3.3.8/lib/libfftw3.so.3 (0x00002b3c92eb1000)
libfftw3_omp.so.3 => /usr/zupo/local/ntcad/cp2k-8.1/libs/local-tortin/install/fftw-3.3.8/lib/libfftw3_omp.so.3 (0x00002b3c90a91000)
libmpi.so.12 => /usr/local/mpich-3.3.2/gcc/lib/libmpi.so.12 (0x00002b3c930da000)
libmpicxx.so.12 => /usr/local/mpich-3.3.2/gcc/lib/libmpicxx.so.12 (0x00002b3c9361a000)
libopenblas.so.0 => /usr/zupo/local/ntcad/cp2k-8.1/libs/local-tortin/install/openblas-0.3.10/lib/libopenblas.so.0 (0x00002b3c9383b000)
libstdc++.so.6 => /usr/pack/gcc-9.2.0-af/linux-x64/lib64/libstdc++.so.6 (0x00002b3c943d6000)
libmpifort.so.12 => /usr/local/mpich-3.3.2/gcc/lib/libmpifort.so.12 (0x00002b3c947af000)
libgfortran.so.5 => /usr/pack/gcc-9.2.0-af/linux-x64/lib64/libgfortran.so.5 (0x00002b3c94a29000)
libm.so.6 => /lib64/libm.so.6 (0x00002b3c94eb7000)
libgomp.so.1 => /usr/pack/gcc-9.2.0-af/linux-x64/lib64/libgomp.so.1 (0x00002b3c951b9000)
libgcc_s.so.1 => /usr/pack/gcc-9.2.0-af/linux-x64/lib64/libgcc_s.so.1 (0x00002b3c953ef000)
libquadmath.so.0 => /usr/pack/gcc-9.2.0-af/linux-x64/lib64/libquadmath.so.0 (0x00002b3c95607000)
libc.so.6 => /lib64/libc.so.6 (0x00002b3c9584e000)
/lib64/ld-linux-x86-64.so.2 (0x00002b3c90966000)
libz.so.1 => /lib64/libz.so.1 (0x00002b3c95c1c000)
libudev.so.1 => /lib64/libudev.so.1 (0x00002b3c95e32000)
libxml2.so.2 => /lib64/libxml2.so.2 (0x00002b3c96048000)
librt.so.1 => /lib64/librt.so.1 (0x00002b3c963b2000)
libcap.so.2 => /lib64/libcap.so.2 (0x00002b3c965ba000)
libdw.so.1 => /lib64/libdw.so.1 (0x00002b3c967bf000)
liblzma.so.5 => /lib64/liblzma.so.5 (0x00002b3c96a10000)
libattr.so.1 => /lib64/libattr.so.1 (0x00002b3c96c36000)
libelf.so.1 => /lib64/libelf.so.1 (0x00002b3c96e3b000)
libbz2.so.1 => /lib64/libbz2.so.1 (0x00002b3c97053000)
--------------------------------------------------------------------------
Copying tests into working directory ... done!
CP2K supports: cp2kflags: omp libint fftw3 libxc elpa parallel mpi3 scalapack xsmm spglib sirius libvori libbqb
Skipping QS/regtest-pexsi : missing required feature : pexsi
Skipping QS/regtest-rma-3D : missing required feature : mpiranks==8
Skipping Fist/regtest-quip : missing required feature : quip
Skipping Fist/regtest-plumed2 : missing required feature : plumed2
Starting unit test in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/test/UNIT/parallel_rng_types_unittest (1 of 270)
Starting unit test in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/test/UNIT/memory_utilities_unittest (2 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/UNIT/memory_utilities_unittest
memory_utilities_unittest - OK ( 1.00 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/UNIT/memory_utilities_unittest (2 of 270) done in 1.00 sec
Starting unit test in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/test/UNIT/libcp2k_unittest (3 of 270)
Starting unit test in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/test/UNIT/grid_unittest (4 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/UNIT/parallel_rng_types_unittest
parallel_rng_types_unittest - OK ( 1.00 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/UNIT/parallel_rng_types_unittest (1 of 270) done in 1.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-corr_dipm (5 of 270)
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-admm-gapw (6 of 270)
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-rs-dhft (7 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/UNIT/grid_unittest
grid_unittest - OK ( 1.00 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/UNIT/grid_unittest (4 of 270) done in 1.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-sos-mp2-lr (8 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/UNIT/libcp2k_unittest
libcp2k_unittest - OK ( 1.00 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/UNIT/libcp2k_unittest (3 of 270) done in 1.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-rpa-lr (9 of 270)
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-mp2-lr (10 of 270)
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-xastdp (11 of 270)
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-gw2x (12 of 270)
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-negf (13 of 270)
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-negf-fft (14 of 270)
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-ri-rpa-axk (15 of 270)
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-ri-rpa-rse (16 of 270)
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-cdft-hirshfeld-2 (17 of 270)
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-cdft-hirshfeld (18 of 270)
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/SIRIUS/regtest-1 (19 of 270)
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-embed (20 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-rs-dhft
CH3-rsLDAlrMP2.inp -6.235769997143995 OK ( 2.59 sec)
H2O-srLDAlrMP2.inp -14.953293495369458 OK ( 2.19 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-rs-dhft (7 of 270) done in 9.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-pod (21 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-corr_dipm
run-corr_dipm-RKS.inp 0.0002025426 OK ( 1.04 sec)
run-corr_dipm-UKS.inp 0.0002023505 OK ( 3.90 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-corr_dipm (5 of 270) done in 10.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-debug-1 (22 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-ri-rpa-rse
RI_RPA_RSE_H2_minus.inp -1.006685757753308 OK ( 3.48 sec)
Cubic_RPA_RSE_H2.inp -1.174785704100757 OK ( 1.05 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-ri-rpa-rse (16 of 270) done in 11.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-debug-2 (23 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-sos-mp2-lr
H2O-sos-mp2-cubic-lr.inp -16.861102330661836 OK ( 3.09 sec)
H2O-sos-mp2-lr.inp -16.861066997407910 OK ( 3.43 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-sos-mp2-lr (8 of 270) done in 12.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-debug-3 (24 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-cdft-hirshfeld
HeH-noconstraint.inp -3.01067446615106 OK ( 0.70 sec)
He+-noconstraint.inp -2.05007934458407 OK ( 0.27 sec)
H-noconstraint.inp -0.45734465780303 OK ( 0.30 sec)
HeH-cdft-1.inp 1.135281643193 OK ( 0.19 sec)
HeH-cdft-2.inp 1.681172869381 OK ( 0.19 sec)
HeH-cdft-3.inp 1.197176182531 OK ( 0.23 sec)
HeH-cdft-4.inp 1.567706385507 OK ( 0.28 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-cdft-hirshfeld (18 of 270) done in 14.00 sec
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-negf
li_chain.inp - OK ( 9.37 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-negf (13 of 270) done in 14.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-cdft-diag (25 of 270)
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/xTB/regtest-1 (26 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-cdft-hirshfeld-2
HeH-noconstraint.inp -3.01067446615106 OK ( 0.62 sec)
HeH-cdft-state-1.inp 0.161058337229 OK ( 0.40 sec)
HeH-cdft-state-2.inp 1.849710969739 OK ( 0.92 sec)
HeH-mixed-cdft-1.inp 204.357138289267 OK ( 0.34 sec)
HeH-mixed-cdft-2.inp 154.149819064070 OK ( 0.31 sec)
HeH-mixed-cdft-3.inp -2.80477609770157 OK ( 0.28 sec)
HeH-mixed-cdft-8.inp 204.357138289267 OK ( 0.23 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-cdft-hirshfeld-2 (17 of 270) done in 14.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/xTB/regtest-2 (27 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-negf-fft
li_chain_kp.inp - OK ( 11.24 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-negf-fft (14 of 270) done in 16.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/xTB/regtest-3 (28 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-ri-rpa-axk
RPA_AXK_H2O.inp -17.230507405789723 OK ( 5.93 sec)
RPA_AXK_H2O_svd.inp -17.230359322887228 OK ( 5.38 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-ri-rpa-axk (15 of 270) done in 17.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/xTB/regtest-4 (29 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-mp2-lr
H2O-mp2-direct-lr.inp -76.049579373260542 OK ( 2.95 sec)
H2O-mp2-gpw-lr.inp -16.964157811106002 WRONG RESULT TEST 11
H2O-ri-mp2-lr.inp -16.861821881789183 OK ( 1.96 sec)
H2O-ri-mp2-lr-mme.inp -16.856185385709388 OK ( 4.43 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-mp2-lr (10 of 270) done in 19.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/xTB/regtest-5 (30 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-rpa-lr
H2O-ri-rpa-lr.inp -16.847828958556732 OK ( 2.31 sec)
H2O-ri-rpa-lr-mme.inp -16.851027583173391 OK ( 1.84 sec)
H2O-rpa-axk-lr.inp -16.840956522829448 OK ( 5.07 sec)
H2O-rpa-cubic-lr.inp -16.867724875646356 OK ( 2.12 sec)
H2O-rpa-cubic-lr-mme.inp -16.857667482756533 OK ( 1.21 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-rpa-lr (9 of 270) done in 21.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/xTB/regtest-debug (31 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-debug-3
h2o_pbe0.inp 0.157066941183E+02 OK ( 12.24 sec)
h2o_pbe0_admm.inp 0.159060491448E+02 OK ( 11.75 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-debug-3 (24 of 270) done in 27.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-almo-strong (32 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/xTB/regtest-4
H2O-32-xtb-ls-1.inp -46.141216327501141 OK ( 0.83 sec)
H2O-32-xtb-ls-2.inp -46.150675466617486 OK ( 0.29 sec)
H2O-32-xtb-ls-3.inp -92.315985244652197 OK ( 0.33 sec)
H2O-32-xtb-ls-4.inp -92.315984055047451 OK ( 0.35 sec)
H2O-32-xtb-ls-5.inp -92.315984900840050 OK ( 0.38 sec)
H2O-32-xtb-ls-6.inp -92.315984055047451 OK ( 0.33 sec)
H2O-32-xtb-ls-7.inp -92.315984880279302 OK ( 0.29 sec)
H2O-32-xtb-ls-8.inp -92.315984903564370 OK ( 0.40 sec)
H2O-xtb-tc2-1.inp -92.315984177510828 OK ( 0.38 sec)
H2O-xtb-tc2-2.inp -92.315984177511339 OK ( 0.32 sec)
H2O-32-xtb-trs4.inp -46.150675498649136 OK ( 0.22 sec)
H2O-32-xtb-trs4-dyn.inp -46.150675498649136 OK ( 0.24 sec)
h2o_vib.inp 1465.672454 OK ( 1.12 sec)
tmol.inp -41.908538858132438 OK ( 0.35 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/xTB/regtest-4 (29 of 270) done in 23.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-elpa-2 (33 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-elpa-2
H2O-elpa-redistribute.inp -16.973327966484167 OK ( 0.21 sec)
H2O-elpa-redistribute-forced.inp -16.973327966484163 OK ( 0.21 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-elpa-2 (33 of 270) done in 3.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-cdft-5 (34 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/xTB/regtest-debug
ch2o_t01.inp 0.108915750509E+01 OK ( 0.29 sec)
ch2o_t02.inp 0.108915750509E+01 OK ( 0.32 sec)
ch2o_t03.inp 0.114591982142E+01 OK ( 0.62 sec)
ch2o_t04.inp 0.109829662200E+01 OK ( 1.40 sec)
ch2o_t05.inp 0.226843652140E+02 OK ( 0.34 sec)
ch2o_t06.inp 0.230117849452E+02 OK ( 0.65 sec)
ch3br_nonbond_2.inp -11.78062819229340 OK ( 0.81 sec)
ch3br_nonbond.inp -11.78062802267188 OK ( 0.17 sec)
ch3br_atprop_nonbond.inp -11.78101985876920 OK ( 6.06 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/xTB/regtest-debug (31 of 270) done in 22.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/Pimd/regtest-1 (35 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-gw2x
H2O-B3LYP-pseudo_cano.inp 538.170258 OK ( 3.26 sec)
H2O-B3LYP-GW2Xs.inp 537.831758 OK ( 2.85 sec)
HCN-PBE0-SCS_GW2X.inp 404.819361 OK ( 2.61 sec)
O2-HF-uks.inp 524.866496 OK ( 1.50 sec)
CH3F-PBEh-admm-pseudo.inp 679.556996 OK ( 7.03 sec)
Ne-pbc-shortrange.inp 905.355502 OK ( 1.28 sec)
Ne-pbc-truncated.inp 919.922795 OK ( 1.89 sec)
SiH4-HF-xps_only.inp 106.675736 OK ( 4.15 sec)
SiH4-BHandHLYP-xps_only.inp 106.089668 OK ( 4.74 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-gw2x (12 of 270) done in 44.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/Pimd/regtest-2 (36 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-pod
hellium-pbe-3A.inp -5.07324596212946 OK ( 3.67 sec)
hellium-pbe-4A.inp -4.96152027219929 OK ( 6.05 sec)
hellium-pbe-5A.inp -4.96149931110055 OK ( 5.18 sec)
ethylene-pbe-4A.inp -26.56120428945649 OK ( 3.85 sec)
furane-pbe-4A.inp -80.83277823390674 OK ( 11.46 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-pod (21 of 270) done in 39.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-mp2-grad (37 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/xTB/regtest-2
H2O-field-gopt.inp -5.76900010501961 OK ( 0.96 sec)
H2O-field-gopt-lsd.inp -5.76960970095198 OK ( 1.04 sec)
H2O-field.inp - OK ( 5.65 sec)
H2O-field-lsd.inp -5.76948986131183 OK ( 0.39 sec)
HF-field.inp -5.62817044142138 OK ( 0.50 sec)
HF-field-gopt.inp -5.66007154590925 OK ( 0.68 sec)
HF-field-debug.inp - OK ( 3.13 sec)
HF-dfilter-debug.inp - OK ( 1.77 sec)
HF-dfield-gopt.inp -5.66113975500034 OK ( 0.65 sec)
HF-dfield.inp -5.66099020966660 OK ( 0.30 sec)
HF-dfield-debug.inp - OK ( 1.36 sec)
HF-loc-field.inp -5.65286303322644 OK ( 0.19 sec)
HF-loc-field-gopt.inp -5.66976248344238 OK ( 0.84 sec)
HF-loc-field-debug.inp - OK ( 0.95 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/xTB/regtest-2 (27 of 270) done in 36.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-kp-2 (38 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-admm-gapw
CH3-BP-MO_DIAG.inp -7.34857884918452 OK ( 2.32 sec)
CH3-BP-MO_NO_DIAG.inp -7.34857884918452 OK ( 3.16 sec)
CH3-BP-CAUCHY.inp -7.34857884918448 OK ( 2.79 sec)
CH4-BP-CAUCHY_SUBSPACE.inp -8.05244367959364 OK ( 1.96 sec)
H2+-BLOCKED-PURIFY-FULL.inp -0.50560527586207 OK ( 3.00 sec)
H2O-ADMMP-OPTX.inp -16.84585714177491 OK ( 1.34 sec)
O2-triplet-ADMMS.inp -31.32005439247709 OK ( 8.07 sec)
MD-1.inp -8.05212222523753 OK ( 5.54 sec)
H2-geo-ALL.inp -1.15560300364691 OK ( 4.55 sec)
MD-2-ALL.inp -8.05318571872182 OK ( 4.95 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-admm-gapw (6 of 270) done in 51.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-pao-2 (39 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/xTB/regtest-3
NdF3.inp -16.30904020314352 OK ( 0.19 sec)
h2o_rtp.inp -5.76549019124211 OK ( 1.68 sec)
h2o_emd.inp -5.76683221354592 OK ( 1.68 sec)
si8_wan.inp -14.36403406802526 OK ( 0.53 sec)
si_kp.inp -14.75266668155261 OK ( 1.06 sec)
tmol.inp -41.90853885813242 OK ( 0.41 sec)
ch2o.inp -7.84456570305607 OK ( 0.22 sec)
ch2o_print.inp -7.84456570305607 OK ( 0.40 sec)
ch2o_cube.inp -7.84456570305607 OK ( 0.47 sec)
ch2o_dens.inp -7.84456570305607 OK ( 0.58 sec)
ch2o_loc.inp -13.55045387785770 OK ( 0.95 sec)
ch2o_mos.inp -7.84456570305607 OK ( 0.71 sec)
si_print.inp -14.75266668154357 OK ( 1.29 sec)
si_band.inp -14.75266668154361 OK ( 0.91 sec)
H2O-geo-pdos.inp -5.76984102056604 OK ( 0.30 sec)
graphite-stm.inp -7.91352193418841 OK ( 1.27 sec)
si_dos.inp -14.75266668154361 OK ( 0.89 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/xTB/regtest-3 (28 of 270) done in 35.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-tddfpt-2 (40 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-debug-1
h2o_dipole.inp 0.908927636671E+00 OK ( 3.58 sec)
h2o_polar.inp 0.164538039002E+02 OK ( 5.19 sec)
h2o_pdip.inp 0.961018561811E+00 OK ( 3.08 sec)
h2o_periodic.inp 0.139741440658E+02 OK ( 3.64 sec)
h2o_gga.inp 0.163373158130E+02 OK ( 8.98 sec)
h2o_gapw.inp 0.163123128994E+02 OK ( 9.61 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-debug-1 (22 of 270) done in 42.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-tddfpt-3 (41 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-almo-strong
atomic-water.inp -33.939454720715972 OK ( 3.56 sec)
bn.inp -50.599959228811912 OK ( 2.39 sec)
BNH2-sheet.inp -13.641848377424100 OK ( 2.25 sec)
FH-chain.strong.inp -98.638850796748457 OK ( 0.90 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-almo-strong (32 of 270) done in 15.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-p-efield (42 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/xTB/regtest-1
ch2o.inp -7.84456570296343 OK ( 0.87 sec)
ch2o_geo.inp -7.84652942485171 OK ( 0.24 sec)
ch2o_lsd.inp -7.19650182424155 OK ( 1.78 sec)
ch2o_smear.inp -7.19650182424154 OK ( 1.35 sec)
tmol.inp -41.90853885813242 OK ( 0.32 sec)
h2.inp -1.03458111733093 OK ( 0.27 sec)
h2_kab.inp -0.99816595710836 OK ( 0.48 sec)
h2o-md.inp -185.14802701162768 OK ( 2.90 sec)
h2o_str.inp -5.76547341028038 OK ( 1.53 sec)
h2o-atprop.inp -185.16704903779507 OK ( 2.67 sec)
h2o-atprop0.inp -187.45499307088991 OK ( 0.45 sec)
si_geo.inp -14.55678348978414 OK ( 0.70 sec)
si_kp.inp -14.75431646565682 OK ( 10.33 sec)
h2o_dimer.inp -11.54506384130837 OK ( 0.81 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/xTB/regtest-1 (26 of 270) done in 42.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-mp2-stress (43 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-xastdp
He-LDA-extRI_XAS.inp 25.875010 OK ( 0.55 sec)
Ne-LDA-e_range.inp 829.640328 OK ( 0.51 sec)
H2O-B3LYP-full.inp 519.822873 OK ( 2.69 sec)
H2O-B3LYP-full-restart.inp - OK ( 0.46 sec)
CO-PBE0.inp 519.471902 OK ( 2.42 sec)
C2H2-PBE-ri_region.inp 269.849841 OK ( 2.66 sec)
H2O-32-ot_solver.inp 500.422869 OK ( 4.23 sec)
Ne-pbc-truncated.inp 890.773794 OK ( 1.59 sec)
Ne-pbc-truncated-tc_metric.inp 890.780820 OK ( 2.20 sec)
Ne-pbc-shortrange.inp 890.494623 OK ( 1.14 sec)
Ne-pbc-shortrange-sr_metric.inp 890.495800 OK ( 1.31 sec)
Ne-pbc-shortrange-ovlp_metric.inp 890.501870 OK ( 1.22 sec)
SiH4-PBE0-admm-pseudo.inp 146.185955 OK ( 6.68 sec)
CH3-PBE-uks.inp 265.243341 OK ( 4.23 sec)
Ar-HF-2p-SOC-rcs.inp 261.349222 OK ( 1.40 sec)
Ar-HF-2p-SOC-os.inp 261.347682 OK ( 1.47 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-xastdp (11 of 270) done in 57.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-ri-rpa (44 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-debug-2
h2o_lri.inp 0.216331292884E+02 OK ( 10.02 sec)
h2o_pade_fd.inp 0.164539007391E+02 OK ( 11.49 sec)
h2o_hfx.inp 0.155040875038E+02 OK ( 6.91 sec)
h2o_hfx_admm.inp 0.151709407272E+02 OK ( 13.38 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-debug-2 (23 of 270) done in 47.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-kg (45 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-cdft-5
He2H-noconstraint.inp -5.88335521102558 OK ( 0.31 sec)
He2H-cdft-state-1a.inp 1.594524947123 OK ( 0.72 sec)
He2H-cdft-state-1b.inp 0.515235783265 OK ( 1.41 sec)
He2H-cdft-state-2a.inp 1.994632273707 OK ( 1.25 sec)
He2H-cdft-state-2b.inp 1.852668458855 OK ( 0.59 sec)
He2H-mixed-cdft-1.inp -6.84813719560526 OK ( 0.88 sec)
He2H-mixed-cdft-2.inp -7.90368523811049 OK ( 0.54 sec)
He2H-mixed-cdft-3.inp -5.78009324693641 OK ( 0.47 sec)
He2H-mixed-cdft-4.inp -6.73674733722614 OK ( 2.33 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-cdft-5 (34 of 270) done in 18.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-ec (46 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/xTB/regtest-5
AdeThyvdW.inp -58.89501875071197 OK ( 16.80 sec)
ice.inp -46.31849039724638 OK ( 3.43 sec)
ice2.inp -46.30633640910415 OK ( 7.63 sec)
Ru_geo.inp -7.01246011343758 OK ( 6.73 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/xTB/regtest-5 (30 of 270) done in 42.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-gpw-4 (47 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/SIRIUS/regtest-1
Au.inp -147.225566682697405 OK ( 8.05 sec)
Fe.inp -253.637351900904036 OK ( 4.29 sec)
Fe_dos.inp -253.637351900904036 OK ( 3.91 sec)
He-full-potential.inp -2.834735468046623 OK ( 25.43 sec)
SrVO.inp -156.376729565156069 OK ( 6.57 sec)
LiF.inp -36.658529533900392 OK ( 1.61 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/SIRIUS/regtest-1 (19 of 270) done in 60.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-gpw-8 (48 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-tddfpt-3
ch2o_t1.inp 0.182932E+00 OK ( 2.94 sec)
ch2o_t2.inp 0.241502E+00 OK ( 4.10 sec)
ch2o_t3.inp 0.182932E+00 OK ( 2.17 sec)
ch2o_t4.inp 0.241502E+00 OK ( 1.52 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-tddfpt-3 (41 of 270) done in 15.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-gpw-2-3 (49 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-cdft-diag
He2-energy-diag.inp -4.892580810846676 OK ( 0.86 sec)
He2-cdft-diag-1.inp -4.526329437291667 OK ( 1.17 sec)
He2-cdft-diag-2.inp -4.526329530761014 OK ( 0.92 sec)
He2-mixed-cdft-diag-1.inp 444.493157682013 OK ( 0.80 sec)
He2-mixed-cdft-diag-2.inp 0.120864933551 OK ( 0.73 sec)
He2-mixed-cdft-diag-3.inp 444.493471275991 OK ( 0.71 sec)
He2-mixed-cdft-diag-5.inp 444.493471275991 OK ( 0.78 sec)
He2-mixed-cdft-diag-6.inp 34.273313989933 OK ( 0.80 sec)
He2-mixed-cdft-diag-7.inp 535.869873289157 OK ( 0.76 sec)
He2-cdft-alphabeta-diag-1.inp -3.044689112246672 OK ( 0.90 sec)
He2-cdft-alphabeta-diag-2.inp -3.044689417396799 OK ( 0.96 sec)
He2-mixed-cdft-alphabeta-diag-1.inp 5.100790152896 OK ( 0.83 sec)
He2-cdft-alphabeta-diag-md-1.inp -4.092821224520016 OK ( 5.33 sec)
He2-cdft-alphabeta-diag-md-2.inp -4.332289335492831 OK ( 5.31 sec)
He2-cdft-alphabeta-diag-md-3.inp -3.818257075430524 OK ( 6.65 sec)
He2-cdft-alphabeta-diag-md-4.inp -4.044764550177700 OK ( 5.93 sec)
He2-cdft-alphabeta-diag-3.inp -4.416814537401261 OK ( 3.86 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-cdft-diag (25 of 270) done in 59.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-sccs-3 (50 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-sccs-3
H2O_sccs_td_cd5.inp -17.22665380048855 OK ( 2.52 sec)
H2O_sccs_td_cd5_geo_opt.inp -17.22667239110296 OK ( 3.99 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-sccs-3 (50 of 270) done in 10.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-gpw-5 (51 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-mp2-stress
H2O_stress_an.inp -5.25550170968E-01 OK ( 2.32 sec)
H2O_stress_numdiag_mme.inp 7.69448728194E-02 OK ( 4.04 sec)
H2_stress_num.inp -3.92969742983E+00 OK ( 8.36 sec)
H2_stress_num_mme.inp -1.10026731253E+00 OK ( 5.01 sec)
CH3_stress_an.inp 1.66383000307E+01 OK ( 4.49 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-mp2-stress (43 of 270) done in 31.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-hfx (52 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-embed
H2O_H2_pbe.inp -18.321636385554690 OK ( 4.37 sec)
H2O_H2_pbe_mp2.inp -18.317851247004505 OK ( 7.19 sec)
H2O_H2_pbe_rpa_restart.inp -18.361085682814885 OK ( 4.30 sec)
H4_H8_pbe_pbe0_const_pot.inp -3.975521805931779 OK ( 18.15 sec)
H_H_pbe_pbe0_triplet.inp -0.940297234711911 OK ( 3.00 sec)
H_H_pbe_pbe0_triplet_restart.inp -0.940297234558172 OK ( 3.46 sec)
H_H_pbe_pbe0_singlet_roks.inp -1.050607185244854 OK ( 4.92 sec)
H2O_H2_pbe_grid.inp -18.324624975505461 OK ( 3.89 sec)
H_H_pbe_pbe0_triplet_grid.inp -0.940288265387282 OK ( 2.99 sec)
H_H_pbe_pbe0_triplet_grid_restart_cube.inp -0.940288265378198 OK ( 2.85 sec)
H_H_given_embed.inp -0.490806789474797 OK ( 1.09 sec)
H2O_H2_pbe_baerends_uks.inp -18.324676016765569 OK ( 6.39 sec)
H2O_H2_pbe_FAB.inp -18.382658543410297 OK ( 5.61 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-embed (20 of 270) done in 88.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-hfx-2 (53 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-mp2-grad
H2O_grad_mme.inp -16.766973179926271 WRONG RESULT TEST 11
H2O_grad_gpw.inp -16.990049684942278 OK ( 4.18 sec)
H2_H2_no_freeHFX.inp -2.307711033963851 OK ( 2.18 sec)
O2_dyn.inp -31.519148246527710 OK ( 3.24 sec)
O2_dyn_mme.inp 0.50585576 OK ( 5.21 sec)
CH_dyn_screen.inp -5.700371369567153 OK ( 4.88 sec)
MOM_MP2_geoopt.inp -13.969020219147644 OK ( 4.36 sec)
H2O_MD_mme.inp -17.056807611801176 OK ( 5.94 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-mp2-grad (37 of 270) done in 47.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/Fist/regtest-7-1 (54 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-ri-rpa
RI_RPA_H2O.inp -17.145691221375809 OK ( 2.42 sec)
RI_RPA_H2O_overlap_metric.inp -17.145538849244009 OK ( 1.84 sec)
RI_RPA_CH3.inp -7.415612316029152 OK ( 2.74 sec)
RI_RPA_H2O_SYRK.inp -17.145691221375809 OK ( 2.33 sec)
RI_RPA_minimax_H_atom.inp -0.510122901484671 OK ( 1.06 sec)
RI_RPA_H2O_minimax.inp -17.145691263471004 OK ( 2.32 sec)
RI_RPA_H2O_PBE0.inp -17.122863632433322 OK ( 2.71 sec)
RI_RPA_H2O_PBE0_ADMM1.inp -17.125217824055330 OK ( 3.81 sec)
RI_RPA_H2O_Obara_Saika.inp -17.160204463747313 OK ( 1.35 sec)
RI_RPA_H2O_svd.inp -17.145632690184613 OK ( 2.19 sec)
RI_RPA_H2O_overlap_metric_svd.inp -17.145498315845010 OK ( 2.45 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-ri-rpa (44 of 270) done in 41.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-mom-2 (55 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-tddfpt-2
ch2o_pbe_rks_s_tddfpt.inp 3.85329 OK ( 4.26 sec)
ch2o_pbe_rks_t_tddfpt.inp 3.21230 OK ( 4.16 sec)
ch2o_pbe0_rks_s_tddfpt.inp 3.90427 OK ( 7.72 sec)
ch2o_pbe0_rks_t_tddfpt.inp 3.18878 OK ( 5.82 sec)
ch2o_pbe0_rks_s_tddfpt_admm.inp 3.87145 OK ( 7.60 sec)
ch2o_pbe0_rks_s_tddfpt_admm2.inp 3.87063 OK ( 6.66 sec)
no_pbe_uks_d_tddfpt.inp 0.26787 OK ( 4.00 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-tddfpt-2 (40 of 270) done in 49.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-gw (56 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-ec
H2_H2O-xcLLP_ec.inp -18.132381008153626 OK ( 0.57 sec)
H2_H2O_ec.inp -18.464108628179204 OK ( 1.21 sec)
H2_H2O_ecprim.inp -18.407102543305893 OK ( 0.93 sec)
2H2O_ecmao.inp -34.083890171069783 OK ( 3.28 sec)
2H2O_ecmao2.inp -34.502439004094391 OK ( 18.76 sec)
H2O_ec.inp -17.262953794247284 OK ( 0.63 sec)
HF_ec_dipole.inp -24.891706036834915 OK ( 2.08 sec)
HF_ec_field.inp -24.890870603139042 OK ( 1.41 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-ec (46 of 270) done in 41.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-rel (57 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-hfx-2
H2O-c.inp -16.68704759379976 OK ( 0.50 sec)
H2O-sl.inp -16.68704759379969 OK ( 1.05 sec)
H2O-lsd-c.inp -16.68704759379975 OK ( 1.00 sec)
H2O-lsd-sl.inp -16.68704759379969 OK ( 0.96 sec)
H2O-lsd-c_ic.inp -16.68704759379976 OK ( 0.64 sec)
H2O-lsd-sl_ic.inp -16.68704759379970 OK ( 1.07 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-hfx-2 (53 of 270) done in 15.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-admm-qps (58 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-kg
H2_MD.inp -3.154884319298224 OK ( 3.21 sec)
H2_MD-2.inp -3.154887172359884 OK ( 3.12 sec)
H2_MD-3.inp -2.128219406164594 OK ( 2.09 sec)
H2-libxc.inp -3.045353063882914 OK ( 0.28 sec)
H2-libxc-ot.inp -3.045353063674073 OK ( 0.87 sec)
H2-libxc-diag.inp -3.045353063886821 OK ( 0.65 sec)
geo-phase-1.inp -2.229629395160347 OK ( 4.56 sec)
geo-phase-2.inp - OK ( 0.06 sec)
H2_KG-1.inp -3.085715087444309 OK ( 0.29 sec)
H2_KG-2.inp -3.226997977082448 OK ( 1.11 sec)
H2_H2O-xcLC.inp -18.143825548681086 OK ( 0.73 sec)
H2_H2O-xcLLP.inp -18.143534965542166 OK ( 0.47 sec)
H2_H2O-xcPW86.inp -18.143043341041931 OK ( 0.44 sec)
H2_H2O-xcPW91.inp -18.142668217740308 OK ( 0.54 sec)
H2_H2O-xcT92.inp -18.143724635395198 OK ( 0.46 sec)
H2_H2O_ks.inp -18.130229623675483 OK ( 0.86 sec)
H2_H2O_lsks.inp -18.130225855669281 OK ( 0.73 sec)
H2-none.inp -3.359680076149090 OK ( 1.03 sec)
H2_H2O-vdW.inp -18.149003391709474 OK ( 0.57 sec)
H2_H2O-lri.inp 0.00011458 OK ( 1.71 sec)
H2_H2O-kglri.inp -18.315742968228626 OK ( 1.90 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-kg (45 of 270) done in 53.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-sccs-1 (59 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-sccs-1
H2O_sccs_td_fft.inp -17.22606913408372 OK ( 2.91 sec)
H2O_sccs_td_cd5_fg.inp -17.23638536606791 OK ( 3.15 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-sccs-1 (59 of 270) done in 10.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-kp-1 (60 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-gpw-8
bug_ai_moments.inp 0.28412117 OK ( 0.19 sec)
si8_broy_stm.inp -30.92831595126385 OK ( 1.17 sec)
si8_broy_wc.inp 1902.3464110234 OK ( 1.02 sec)
si8_broy_wc_crazy.inp 149.4749285591 OK ( 1.60 sec)
si8_broy_wc_crazy_ene.inp 154.1072048800 OK ( 1.68 sec)
si8_broy_dav_t300.inp -30.97124289409806 OK ( 0.95 sec)
si8_broy_dav_t300_r.inp -31.06536104796939 OK ( 1.29 sec)
si8_broy_dav_t5000_r.inp -31.15851464179276 OK ( 0.97 sec)
si8_broy_dav_t300_lsd.inp -30.97300207097238 OK ( 1.80 sec)
si8_broy_std_md.inp -31.06548770703447 OK ( 1.93 sec)
si8_broy_dav_md.inp -31.07283550686775 OK ( 2.26 sec)
si8_broy_davsparse_md.inp -31.06607603273991 OK ( 1.86 sec)
si8_broy_ch.inp -30.95911274385507 OK ( 1.62 sec)
mao_1.inp -34.30168601758683 OK ( 2.77 sec)
mao_2.inp -34.30168601758682 OK ( 2.78 sec)
mao_3.inp -34.30168601758683 OK ( 3.21 sec)
mao_4.inp -16.76483187199729 OK ( 3.43 sec)
mao_5.inp -17.15424637321073 OK ( 0.96 sec)
local_energy.inp -34.30165995965526 OK ( 1.26 sec)
local_stress.inp -31.06560242697199 OK ( 2.64 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-gpw-8 (48 of 270) done in 60.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-kp-3 (61 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-p-efield
H2O-field-gopt.inp -16.82099420861261 OK ( 0.86 sec)
H2O-field-gopt-lsd.inp -16.84348812829871 OK ( 1.70 sec)
H2O-field.inp -15.90320150373296 OK ( 0.28 sec)
H2O-field-lsd.inp -15.92914916395194 OK ( 0.41 sec)
HF-field.inp -24.70767796237133 OK ( 2.17 sec)
HF-field-gopt.inp -24.70292863029051 OK ( 5.53 sec)
HF-field-debug.inp - OK ( 11.35 sec)
HF-dfilter-debug.inp - OK ( 6.53 sec)
HF-dfield-gopt.inp -24.70417205608729 OK ( 4.54 sec)
HF-dfield.inp -24.70404339826444 OK ( 2.26 sec)
HF-dfield-debug.inp - OK ( 8.74 sec)
HF-loc-field.inp -24.70412191165767 OK ( 2.09 sec)
HF-loc-field-gopt.inp -24.72100063320945 OK ( 6.18 sec)
HF-loc-field-debug.inp - OK ( 5.47 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-p-efield (42 of 270) done in 76.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-slab (62 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-kp-3
cc1.inp -45.38964266770508 OK ( 6.21 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-kp-3 (61 of 270) done in 8.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/ATOM/regtest-pseudo (63 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-gpw-5
si8_pmix.inp -31.29234300650711 OK ( 0.94 sec)
si8_kerker.inp -31.15224294859113 OK ( 0.92 sec)
si8_pulay.inp -31.16058546019612 OK ( 1.11 sec)
si8_broy.inp -31.14863007620930 OK ( 0.75 sec)
si8_pulay_md.inp -31.16148751713594 OK ( 2.92 sec)
si8_pulay_skip.inp -31.16145405092685 OK ( 1.44 sec)
si8_pulay_reduce.inp -31.16058546019611 OK ( 0.73 sec)
si8_pulay_restore.inp -31.16058546019617 OK ( 0.74 sec)
si8_pulay_inverse.inp -31.16058546019609 OK ( 0.77 sec)
si8_pulay_inv_dbcsr.inp -31.16058546019437 OK ( 0.76 sec)
si8_pulay_off.inp -33.01431207828474 OK ( 0.80 sec)
si8_pmix_nosmear_mocubes.inp -31.18760296986715 OK ( 0.80 sec)
si8_pulay_mocubes.inp -31.16058546019626 OK ( 1.02 sec)
si7c_kerker_test4.inp -32.89092890929136 OK ( 1.04 sec)
si7c_kerker_test4_nopmix.inp -32.96309487122826 OK ( 1.09 sec)
si7c_pulay_gapw.inp -32.83710556026503 OK ( 1.70 sec)
si7c_broy_gapw.inp -32.76991775845794 OK ( 1.90 sec)
si7c_broy_gapw_a04_atomic.inp -32.83664474208415 OK ( 1.96 sec)
si7c_broy_gapw_a04_restart.inp -32.70494373738999 OK ( 0.66 sec)
si7c_broy_gapw_a04_nopmix.inp -32.84202168873951 OK ( 1.92 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-gpw-5 (51 of 270) done in 50.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/DFTB/regtest-scc (64 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-kp-2
Ar_1.inp - OK ( 15.14 sec)
Ar_2.inp -1055.79170847234354 OK ( 1.49 sec)
Ar_3.inp -1055.30526447111311 OK ( 1.21 sec)
Al_1_4.inp -8.27931596226246 OK ( 8.76 sec)
H_sym.inp - OK ( 0.60 sec)
cc1.inp -45.64761389790374 OK ( 6.28 sec)
cc2.inp -46.03625569798415 OK ( 6.79 sec)
C_bs.inp -11.26359819446581 OK ( 0.61 sec)
C_band1.inp -45.08915810850814 OK ( 2.63 sec)
C_band2.inp -45.08915810850814 OK ( 2.37 sec)
C_band3.inp -45.08903830921224 OK ( 2.69 sec)
ccn1.inp 12.8455 OK ( 1.73 sec)
ccn2.inp 12.8456 OK ( 3.94 sec)
ccn3.inp 3.7586 OK ( 1.01 sec)
ccn4.inp 3.7586 OK ( 1.99 sec)
cc2_lri.inp -55.63725191936980 OK ( 3.08 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-kp-2 (38 of 270) done in 83.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/DFTB/regtest-scc-2 (65 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-mom-2
h2o_pbe0_admm-none_gs.inp -17.24953726499797 OK ( 5.05 sec)
h2o_pbe0_admm-none_mom_s1.inp -16.94460291505702 OK ( 4.81 sec)
h2o_pbe0_admm-none_mom_s2.inp -16.85700206146388 OK ( 5.97 sec)
h2o_pbe0_admm-none_t1.inp -16.95601021349956 OK ( 8.05 sec)
h2o_pbe0_admm-none_mom_t2.inp -16.87732775153639 OK ( 7.00 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-mom-2 (55 of 270) done in 38.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/DFTB/regtest-debug (66 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-gpw-2-3
hcn_ts.inp -0.5846764183 OK ( 1.80 sec)
hcn_ts_r.inp 0.0841824083 OK ( 1.96 sec)
hcn_ts_kdimer.inp -0.0006648450 OK ( 1.76 sec)
hcn_ts_fix_e.inp -0.0641023925 OK ( 4.82 sec)
hcn_ts_fix_x.inp 1.2200000000 OK ( 3.71 sec)
hcn_ts_fix_y.inp -0.0003000000 OK ( 5.23 sec)
hcn_ts_fix_z.inp 0.0000000000 OK ( 4.60 sec)
hcn_md.inp -16.50121471895415 OK ( 3.03 sec)
hcn_meta_coord.inp -16.65113632013784 OK ( 3.28 sec)
hcn_meta_chaincoord.inp -16.64019903493745 OK ( 3.54 sec)
hcn_meta_chaincoord_kind.inp -16.64019903493762 OK ( 3.33 sec)
H2O_meta_pop.inp -17.15519747671323 OK ( 2.45 sec)
H2O_meta_langevin.inp -17.16840566073316 OK ( 3.53 sec)
Au13ico_mtd.inp -433.32355790139127 OK ( 3.60 sec)
Au12_rmsd_AB_mtd.inp -397.79481882165669 OK ( 3.15 sec)
Au12_rmsd_A_mtd.inp -397.77606915976082 OK ( 2.29 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-gpw-2-3 (49 of 270) done in 72.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-gpw-3 (67 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-rel
h2o-1.inp -75.93975427734628 OK ( 1.58 sec)
h2o-2.inp -75.93978939363384 OK ( 1.57 sec)
h2o-3.inp -75.94409355552995 OK ( 5.57 sec)
h2o-4.inp -75.95928404003796 OK ( 5.24 sec)
h2o-5.inp -75.51398967186407 OK ( 5.15 sec)
Hg_rel.inp -19596.66535614728491 OK ( 9.47 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-rel (57 of 270) done in 39.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-ot (68 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-gw
G0W0_H2O_PBE0.inp -17.092199812564004 OK ( 1.45 sec)
G0W0_H2O_PBE0_ADMM.inp -17.094819020855226 OK ( 2.09 sec)
evGW_H2O_PBE.inp -17.052437673778588 OK ( 1.53 sec)
evGW_H2O_PBE_Fermi_level_offset.inp -17.102203859177823 OK ( 3.08 sec)
evGW_OH_PBE.inp -16.414920515676950 OK ( 2.22 sec)
evGW_H2O_PBE_RI_HFX.inp -13.112474185077133 OK ( 1.25 sec)
G0W0_H2O_PBE_periodic.inp -17.144843116448385 OK ( 4.70 sec)
G0W0_H2O_PBE_pade.inp 16.22 OK ( 1.00 sec)
evGW_OH_PBE_svd.inp -16.452864482273171 OK ( 2.05 sec)
evGW_H2O_PBE_RI_HFX_svd.inp -13.176028670982735 OK ( 1.11 sec)
scGW0_H2O_PBE.inp -17.118441200805208 OK ( 1.45 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-gw (56 of 270) done in 39.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-gpw-1 (69 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/DFTB/regtest-debug
ch2o_t01.inp 0.712276774819E+00 OK ( 0.24 sec)
ch2o_t02.inp 0.712276774819E+00 OK ( 0.22 sec)
ch2o_t03.inp 0.755534217819E+00 OK ( 0.38 sec)
ch2o_t04.inp 0.718756134707E+00 OK ( 0.59 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/DFTB/regtest-debug (66 of 270) done in 9.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-ps-implicit-2-1 (70 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-slab
hbn3_1h2o_ff.inp 7.74956799 OK ( 3.67 sec)
hbn3_1h2o_ff_pyz.inp 29.86872919 OK ( 3.78 sec)
hbn3_1h2o_dipcor_ff.inp 13.98684707 OK ( 3.56 sec)
hbn3_1h2o_dipcor_ff_pyz.inp 31.32520255 OK ( 3.76 sec)
hbn3_1h2o_ff_pyz_2dps.inp 30.03289242 OK ( 3.16 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-slab (62 of 270) done in 28.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-rtp-3 (71 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-admm-qps
CH4-ADMMS-stress-tensor-analytical.inp -7.51798083291671 OK ( 2.94 sec)
CH4-ADMMS-stress-tensor-numerical.inp -7.51798083382074 OK ( 7.94 sec)
H2O-ADMMP-OPTX.inp -16.85527517093382 OK ( 1.32 sec)
H2O-ADMMS.inp -16.85334183947310 OK ( 1.69 sec)
H2O-ADMMQ_debug_forces.inp -16.86300163905324 OK ( 11.79 sec)
O2-triplett-ADMMP-debug_forces.inp -28.66538183257239 OK ( 17.47 sec)
O2-triplett-ADMMS.inp -31.21968910688526 OK ( 3.43 sec)
H2O-ADMMS-OPTX.inp -16.85655784132825 OK ( 1.67 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-admm-qps (58 of 270) done in 61.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-dft-vdw-corr-3 (72 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-ps-implicit-2-1
H2O_periodic.inp -17.23756105672481 OK ( 7.38 sec)
H2plus2_implicit_md.inp -0.480570779548553 OK ( 5.33 sec)
Hplus_dbl_cstr_md.inp -0.240556884153796 OK ( 2.74 sec)
H2O_dbl_cstr_otcg.inp -17.21985837788871 OK ( 2.67 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-ps-implicit-2-1 (70 of 270) done in 25.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/Fist/regtest-opt (73 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-kp-1
c_1.inp -45.10384660417699 OK ( 2.64 sec)
c_2.inp -45.68042106170515 OK ( 4.61 sec)
c_3.inp -45.66762356227653 OK ( 2.71 sec)
c_4.inp -45.66762356227653 OK ( 2.72 sec)
c_5.inp -46.02680478899985 OK ( 1.93 sec)
c_6.inp -45.65758013574232 OK ( 1.79 sec)
c_gapw.inp -302.06260708591242 OK ( 2.67 sec)
c_gapwxc.inp -45.66746891470724 OK ( 2.83 sec)
cn_1.inp -49.27303752712967 OK ( 3.99 sec)
c_dos.inp -45.65699752126599 OK ( 10.86 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-kp-1 (60 of 270) done in 52.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-hfx-block (74 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/DFTB/regtest-scc-2
base1.inp -4.08611632954555 OK ( 0.48 sec)
base2.inp -4.08611630192435 OK ( 2.85 sec)
base3.inp -4.08519715577319 OK ( 4.12 sec)
str1.inp -4.08612900850098 OK ( 1.65 sec)
str2.inp -32.67544573650540 OK ( 9.37 sec)
str3.inp -4.08521550626912 OK ( 10.61 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/DFTB/regtest-scc-2 (65 of 270) done in 40.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-ls-rtp (75 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-pao-2
H2O_ref.inp -17.202700812328597 OK ( 0.50 sec)
H2O_pao_exp.inp -17.202700832967732 OK ( 5.60 sec)
H2O_pao_fock.inp -17.202700809208128 OK ( 12.09 sec)
H2O_pao_rotinv.inp -17.202692125262338 OK ( 24.69 sec)
H2O_pao_eq_prim.inp -17.202700829854226 OK ( 0.28 sec)
H2O_pao_gth.inp -17.202684748190237 OK ( 10.96 sec)
H2O_pao_exp_cluster.inp -17.202700830166606 OK ( 0.45 sec)
H2O_pao_exp_cluster_sp.inp -17.202700920516548 OK ( 0.25 sec)
H2O_pao_exp_sp.inp -17.202701361289378 OK ( 0.29 sec)
H2O_pao_exp_cluster_MD.inp -0.172025787384E+02 OK ( 9.44 sec)
H2O_pao_exp_hybrid.inp -17.202700830086538 OK ( 2.06 sec)
H2O_pao_fock_hybrid.inp -17.202700806800962 OK ( 3.50 sec)
H2O_pao_rotinv_hybrid.inp -17.202694070674369 OK ( 8.63 sec)
H2O_pao_gth_hybrid.inp -17.202681595947027 OK ( 1.15 sec)
H2O_ref2.inp -17.202822380855970 OK ( 0.46 sec)
H2O_pao_rotinv_restart.inp -17.202811345553194 OK ( 0.75 sec)
H2O_pao_check_grad.inp - OK ( 5.25 sec)
H2O_pao_mixing.inp -17.204697953018211 OK ( 4.27 sec)
H2O_pao_minimal.inp -17.140031230471109 OK ( 0.54 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-pao-2 (39 of 270) done in 122.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QMMM/SE/regtest-force-mixing (76 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-hfx
H2O-hfx-1.inp -75.88215405089186 OK ( 0.98 sec)
H2O-hfx-2.inp -75.88215405089184 OK ( 0.84 sec)
H2O-hfx-3.inp -75.90339016479416 OK ( 0.81 sec)
CH-hfx-md.inp -0.382647034594E+02 OK ( 3.39 sec)
CH-hfx-md-2.inp -0.382647034596E+02 OK ( 2.65 sec)
H2O_pw.inp -3.7204188635 OK ( 1.02 sec)
H2O_pw_a.inp -3.7270114713 OK ( 1.38 sec)
H2O_pw_b.inp -1.9046706475 OK ( 1.04 sec)
4H2O-disk.inp -301.75610704462622 OK ( 2.85 sec)
4H2O-mix-disk-ram.inp -301.75610704462696 OK ( 2.85 sec)
4H2O-mix-disk-ram-on-the-fly.inp -301.75610704462702 OK ( 3.44 sec)
H2O-hfx-emd.inp -0.168759280408E+02 OK ( 7.88 sec)
H2O-hfx-emd-restart.inp -0.168759280409E+02 OK ( 4.75 sec)
H2O-hfx-emd-ngs.inp -0.154149025813E+02 OK ( 4.70 sec)
H2O-hfx-atprop.inp -16.95511512921457 OK ( 0.95 sec)
H2O-hfx-ls-emd.inp -0.168398027926E+02 OK ( 5.50 sec)
H2O-hfx-ls-rtp.inp -16.83980778496802 OK ( 3.27 sec)
H2O-hfx-ls-rtp-bch.inp -16.83980778496802 OK ( 2.91 sec)
H2O-hfx-ls-emd-bch.inp -0.168398023991E+02 OK ( 4.55 sec)
H2O-hfx-ls-emd-ngs.inp -0.167496522883E+02 OK ( 5.84 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-hfx (52 of 270) done in 88.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-xc (77 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-gpw-4
H2O-5.inp -17.14546535886801 OK ( 0.39 sec)
H2O-6.inp -17.14603641519600 OK ( 0.18 sec)
H2-geo-1.inp -0.58531808518334 OK ( 0.33 sec)
H2-geo-2.inp -1.12365243716356 OK ( 1.57 sec)
H2-geo-3.inp -1.12364549811055 OK ( 1.34 sec)
H2-geo-4.inp -1.09108573600816 OK ( 2.95 sec)
H2-geo-5.inp -1.15154865139499 OK ( 5.81 sec)
Cu.inp -64.51883502594879 OK ( 0.32 sec)
H2O-debug-1.inp -8.12084591824403 OK ( 1.49 sec)
H2O-debug-2.inp -16.00183627257294 OK ( 2.21 sec)
H2O-debug-3.inp -15.74262975093199 OK ( 1.23 sec)
H2O-debug-4.inp -15.74262975093200 OK ( 0.96 sec)
H2O-debug-5.inp -0.535129784296E+00 WRONG RESULT TEST 86
H2O-debug-6.inp -0.535125912351E+00 WRONG RESULT TEST 86
H2O-debug-7.inp -34.01122049555178 OK ( 3.32 sec)
C2H4-meta.inp -14.34735860769572 OK ( 0.78 sec)
test-pdb.inp -115.77996962551738 OK ( 0.90 sec)
H2O+SC.inp - OK ( 0.67 sec)
spin_restraint.inp -4.63868802467706 OK ( 1.02 sec)
H2O-meta_g.inp -17.16168353866068 OK ( 1.49 sec)
H2O-meta_hydro.inp -77.65379785768977 OK ( 2.80 sec)
H2O-7.inp -17.14737299451026 OK ( 0.87 sec)
H2O_wavelet_free.inp -16.59417144640766 OK ( 0.54 sec)
H2O_wavelet_free2.inp -16.58217277110835 OK ( 0.60 sec)
H2O_wavelet_XZ.inp -16.58705134722993 OK ( 0.36 sec)
NO2-EFG-1.inp 0.2895206349758244E+00 OK ( 0.28 sec)
H2O-8.inp -16.99998002341155 OK ( 0.37 sec)
H2O-9.inp -17.16151288984373 OK ( 2.01 sec)
H.inp -0.40345508311902 OK ( 0.30 sec)
basis_none_1.inp -17.10569678759866 OK ( 6.00 sec)
basis_none_2.inp -17.11076726695867 OK ( 4.84 sec)
cell-1.inp -21.0495583581 OK ( 0.87 sec)
cell-2.inp -21.0496558677 OK ( 0.37 sec)
He3_multi_ddapc.inp -7.33496694528880 OK ( 0.81 sec)
N.inp -9.66927782045864 OK ( 0.28 sec)
N_notfixedMM.inp -9.66080047890016 OK ( 0.28 sec)
h2o-otdiag.inp -17.09951347030852 OK ( 1.32 sec)
h2o-diag.inp -16.10105776251673 OK ( 0.15 sec)
h2o-diag-sub.inp -17.10796281427758 OK ( 0.29 sec)
h2o-otdiag-lsd.inp -12.43939517338355 OK ( 1.52 sec)
H2O-extpot.inp -17.140002715568492 OK ( 1.27 sec)
H-extpot.inp 0.367583149161672 OK ( 0.36 sec)
H2O-analytic_vee.inp -17.165089831921101 OK ( 1.47 sec)
H2O-read_cube.inp -17.165069594403978 OK ( 0.98 sec)
2H2O_meta_welltemp.inp -34.16302155139739 OK ( 0.94 sec)
ND3_meta_welltemp.inp -11.80921591725147 OK ( 0.79 sec)
H2O-gapw.inp -17.13880431623732 OK ( 0.60 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-gpw-4 (47 of 270) done in 132.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-hfx-wfn-fitting (78 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-hfx-block
H2-block-01.inp -5.92585104418980 OK ( 3.25 sec)
H2-block-02.inp -5.92585104418980 OK ( 3.30 sec)
H2-block-03.inp -5.92585104418980 OK ( 3.45 sec)
H2-block-04.inp -5.92585104418980 OK ( 3.21 sec)
H2-block-05.inp -6.05772455352327 OK ( 0.78 sec)
H2-block-06.inp -5.79943194410651 OK ( 3.24 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-hfx-block (74 of 270) done in 34.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-tddfpt (79 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QMMM/SE/regtest-force-mixing
Lysozyme_small_NVT.inp -0.663397284084E+03 OK ( 27.04 sec)
tyrosine_NVT.inp -0.481716059883E+03 OK ( 5.49 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QMMM/SE/regtest-force-mixing (76 of 270) done in 37.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-tddfpt-stda (80 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-dft-vdw-corr-3
argon05.inp -85.02754472903297 OK ( 1.64 sec)
argon06.inp -85.18920856558614 OK ( 0.84 sec)
argon07.inp -85.02497817794043 OK ( 1.82 sec)
argon08.inp -85.02306261372485 OK ( 1.76 sec)
argon09.inp -85.02787775598836 OK ( 1.05 sec)
argon10.inp -85.02786470427141 OK ( 1.31 sec)
argon11.inp -84.67837136855074 OK ( 2.17 sec)
argon12.inp -84.67843111945346 OK ( 2.57 sec)
argon13.inp -84.81673425599620 OK ( 1.26 sec)
argon14.inp -84.69943317947232 OK ( 0.72 sec)
argon-beef.inp -42.46387625350559 OK ( 2.90 sec)
dftd3bj_t1.inp -0.00355123783846 OK ( 0.18 sec)
dftd3bj_t2.inp -0.05897356220363 OK ( 0.51 sec)
dftd3bj_t3.inp -0.00112424003807 OK ( 2.04 sec)
dftd3bj_t4.inp -84.2983390350 OK ( 1.13 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-dft-vdw-corr-3 (72 of 270) done in 54.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-libxc (81 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-rtp-3
wfn_mix_0.inp -17.19408422718474 OK ( 2.28 sec)
wfn_mix_1.inp -16.04727679179725 OK ( 1.04 sec)
wfn_mix_2.inp -17.19408422718475 OK ( 3.91 sec)
wfn_mix_loc-0.inp -17.18852591875700 OK ( 3.59 sec)
wfn_mix_loc-1.inp -16.86459883778913 OK ( 1.28 sec)
wfn_mix_loc_mark-0.inp -17.18852591875700 OK ( 3.05 sec)
wfn_mix_loc_mark-1.inp -16.75084004876663 OK ( 0.61 sec)
H2O_excit_emd.inp -0.166780672968E+02 OK ( 2.86 sec)
H2O-delta-01.inp -16.81088193411482 OK ( 3.89 sec)
H2O-delta-02.inp -17.17819891050897 OK ( 1.88 sec)
H2O-delta-03.inp -16.81088185881683 OK ( 3.98 sec)
H2O-delta-04.inp -17.17819854564582 OK ( 1.83 sec)
H2O_rtp_dbcsr_gemm.inp -0.171661642587E+02 OK ( 2.87 sec)
H2O_added_mos_emd.inp -17.16616425765394 OK ( 1.08 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-rtp-3 (71 of 270) done in 65.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-ps-implicit-2-2 (82 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/Pimd/regtest-1
h2o_pint_fist_nose.inp 1.0721132870718077E-002 OK ( 0.16 sec)
h2o_pint_fist_nose_restart.inp 1.0723685835629502E-002 OK ( 0.34 sec)
h2o_pint_qs_nve.inp -17.137404051037031 OK ( 2.25 sec)
h2o_pint_qs_nose.inp -17.129537082566625 OK ( 2.45 sec)
h2o_pint_qs_nose_restart.inp -17.129536893673553 OK ( 1.76 sec)
h2o_pint_exact_harm.inp 2.8542777100474962E-003 OK ( 0.15 sec)
h2o_pint_rpmd.inp 1.1503487725277858E-002 OK ( 0.16 sec)
h2o_pint_constraints_nose.inp 9.7527488124538198E-003 OK ( 0.14 sec)
h2o_pint_constraints_exact.inp 2.8127812079331740E-003 OK ( 0.15 sec)
he32_only.inp -2.1415575929544179E-005 OK ( 29.41 sec)
he32_only_restart.inp -1.4377236656991926E-005 OK ( 28.62 sec)
water-in-helium.inp 1.0717546824070654E-003 OK ( 28.64 sec)
water-in-helium-restart.inp 1.0716120146125447E-003 OK ( 29.36 sec)
water-in-helium-lastforce.inp 1.0708166830830544E-003 OK ( 27.65 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/Pimd/regtest-1 (35 of 270) done in 184.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QMMM/QS/regtest-1 (83 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/Pimd/regtest-2
water-micro-helium.inp 1.0713489620190629E-003 OK ( 27.17 sec)
water-micro-helium-therminit.inp 1.0713749938279322E-003 OK ( 28.36 sec)
w512_pint_nose.inp 9.5780711530208773 OK ( 1.15 sec)
w512_pint_gle.inp -3.5646497002018820 OK ( 1.77 sec)
w512_pint_pile.inp 3.1079980573533263 OK ( 2.37 sec)
w512_pint_piglet.inp 218.99114652708764 OK ( 18.18 sec)
w512_pint_qtb_fp0.inp 3.1097152626528346 OK ( 2.82 sec)
w512_pint_qtb_fp1.inp 3.1102704018032590 OK ( 2.81 sec)
w512_pint_qtb_fp1-1.restart 8.5170440538050300 OK ( 3.65 sec)
centroid_velocity_init.inp 0.32999751991202314 OK ( 0.36 sec)
he32_density.inp -2.1415575929544179E-005 OK ( 1.80 sec)
he32_only_worm.inp 3.2848032583585626E-004 OK ( 17.05 sec)
he32_only_worm_restart.inp 3.1056893819001905E-004 OK ( 6.46 sec)
water-in-helium-worm.inp -4.2435303435776743E-004 OK ( 17.29 sec)
water-in-helium-striding.inp 9.2149634888323700E-002 OK ( 16.86 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/Pimd/regtest-2 (36 of 270) done in 183.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-gpw-6-2 (84 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-xc
1He_PBE.inp -2.892132544940 OK ( 0.04 sec)
1He_PBEsol.inp -2.857059742372 OK ( 0.03 sec)
1He_PBE0.inp -2.894541926125 OK ( 0.03 sec)
1He_PBEsol0.inp -2.870771313275 OK ( 0.05 sec)
3He_PBE.inp -1.898978064584 OK ( 0.05 sec)
3He_PBEsol.inp -1.865368393941 OK ( 0.04 sec)
3He_PBE0.inp -1.898189558770 OK ( 0.04 sec)
3He_PBEsol0.inp -1.874085008704 OK ( 0.03 sec)
1Ne_PBE.inp -128.831202892088 OK ( 0.06 sec)
1Ne_PBEsol.inp -128.492082107564 OK ( 0.03 sec)
1Ne_PBE0.inp -128.836041444427 OK ( 0.04 sec)
1Ne_PBEsol0.inp -128.596981446280 OK ( 0.03 sec)
1H2_PBE.inp -1.15888443195051 OK ( 3.77 sec)
3H2_PBE.inp -0.79527067237614 OK ( 5.89 sec)
1H2_PBEsol.inp -1.14060061541948 OK ( 4.26 sec)
3H2_PBEsol.inp -0.77570074529871 OK ( 5.88 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-xc (77 of 270) done in 56.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/Fist/regtest-12 (85 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-ls-rtp
H2O-ls-emd.inp -17.08906866055952 OK ( 2.30 sec)
H2O-ls-emd-ewindow.inp 0.05293807927567 OK ( 1.90 sec)
H2O-ls-emd-ngs.inp -17.02550719537809 OK ( 0.73 sec)
H2O-ls-rtp-bch.inp -17.08907706662019 OK ( 0.91 sec)
H2O-ls-rtp.inp -17.08907732641315 OK ( 1.22 sec)
H2O-ls-rtp-scf-restart.inp -17.08907732641315 OK ( 0.37 sec)
H2O-ls-emd-scf-restart.inp -17.08906866055952 OK ( 0.58 sec)
H2O-ls-emd-mcweeny.inp -17.08906866055971 OK ( 1.70 sec)
H2O-ls-emd-mcweeny-rt-restart.inp -17.08905987336607 OK ( 1.22 sec)
emd-KG.inp -18.11820168769542 OK ( 1.01 sec)
H2plus-ls-rtp.inp -0.52809706445685 OK ( 1.06 sec)
H2plus-ls-rtp2.inp -0.53624161700166 OK ( 1.22 sec)
H2O-ls-emd-mixing.inp -17.08894042536637 OK ( 3.47 sec)
Ar_mixed_aa_planar-rtp-osc-field.inp -21.07372556816873 OK ( 10.52 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-ls-rtp (75 of 270) done in 58.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-lvlshift (86 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/Fist/regtest-7-1
uo2_shell_nve.inp -0.118520798627E+03 OK ( 2.08 sec)
uo2_shell_nve_r.inp -0.118527186788E+03 OK ( 0.56 sec)
uo2_shell_nvt.inp -0.118491617892E+03 OK ( 0.53 sec)
uo2_shell_nvt_res.inp -0.118452233677E+03 OK ( 1.16 sec)
uo2_shell_nvt_res_2.inp -0.118456366184E+03 OK ( 0.90 sec)
uo2_shell_npti_b.inp -0.118474601750E+03 OK ( 0.88 sec)
uo2_shell_npti.inp -0.118479980258E+03 OK ( 0.93 sec)
uo2_shell_npt300.inp -0.118480543474E+03 OK ( 0.66 sec)
uo2_shell_npt_msd.inp -0.118500766505E+03 OK ( 0.11 sec)
uo2_nvt-1.inp -0.148187064345E+02 OK ( 0.21 sec)
uo2_nvt.inp -0.148123953364E+02 OK ( 0.20 sec)
uo2_nvt_0.inp -0.400382176035E+00 OK ( 0.32 sec)
uo2_nvt_1.inp -0.709095213213E+01 OK ( 0.18 sec)
uo2_nvt_2.inp -0.708697516574E+01 OK ( 0.97 sec)
uo2_nvt_3.inp -0.707933127356E+01 OK ( 0.59 sec)
uo2_nvt_4.inp -0.708325654905E+01 OK ( 0.28 sec)
uo2_shell_nvt_shnose.inp -0.118490839488E+03 OK ( 0.96 sec)
uo2_shell_nvt_shnose_r.inp -0.118456979583E+03 OK ( 1.06 sec)
uo2_shell_nvt_shnose_b.inp -0.118480159371E+03 OK ( 1.47 sec)
uo2_shell_nvt_shnose_c.inp -0.118482609833E+03 OK ( 0.63 sec)
uo2_shell_nvt_shnosemass.inp -0.118480159371E+03 OK ( 0.82 sec)
uo2_shell_nvt_shnosemass_r.inp -0.118439337147E+03 OK ( 1.19 sec)
uo2_shell_nve_shnose.inp -0.118486599707E+03 OK ( 0.92 sec)
uo2_shell_nvt_tkind.inp -0.118491617892E+03 OK ( 0.55 sec)
uo2_shell_nvt_tkind_1.inp -0.118491617892E+03 OK ( 0.85 sec)
uo2_shell_nvt_shCSVR.inp -0.118475372005E+03 OK ( 0.66 sec)
uo2_shell_nvt_shCSVR_NOSE.inp -0.118490839488E+03 OK ( 0.65 sec)
uo2_shell_nvt_shCSVR_R.inp -0.118434129293E+03 OK ( 0.51 sec)
uo2_shell_npe_1.inp -0.118520483143E+03 OK ( 0.92 sec)
uo2_shell_npe_2.inp -0.118483192177E+03 OK ( 1.30 sec)
uo2_shell_npe_2res.inp -0.118447611436E+03 OK ( 1.03 sec)
uo2_shell_npe_3.inp -0.118512674801E+03 OK ( 1.01 sec)
uo2_shell_npe_4.inp -0.118512945670E+03 OK ( 0.65 sec)
uo2_shell_npe_5.inp -0.118481755547E+03 OK ( 1.27 sec)
uo2_shell_npe_6.inp -0.118483273824E+03 OK ( 0.86 sec)
uo2_shell_nve_vdt.inp -0.118528714746E+03 OK ( 1.34 sec)
uo2_shell_nve_vdt_r.inp -0.118525319398E+03 OK ( 1.30 sec)
uo2_shell_npt_vdt.inp -0.118264970082E+03 OK ( 1.71 sec)
uo2_shell_npt_vdt_2.inp -0.117998080269E+03 OK ( 1.84 sec)
uo2_shell_nve_dsc.inp -0.117674397581E+03 OK ( 1.01 sec)
uo2_shell_npt_dsc.inp -0.118068236454E+03 OK ( 1.99 sec)
uo2_shell_nve_zbl.inp -0.118482304333E+03 OK ( 1.23 sec)
uo2_shell_nve_cascade.inp -0.118497693908E+03 OK ( 1.18 sec)
UO2-4x4x4-core-forces.inp 0.000000 OK ( 0.32 sec)
UO2-4x4x4-core-shell-debug.inp 0.000004632252 OK ( 0.45 sec)
UO2-4x4x4-shell-forces.inp 0.000000 OK ( 0.64 sec)
UO2-4x4x4-autofit.inp -948.240950199990948 OK ( 0.69 sec)
UO2-2x2x2-conn_user.inp 1 OK ( 0.09 sec)
UO2-2x2x2-conn_user_nvt.inp -0.774510363915E+02 OK ( 0.22 sec)
UO2-2x2x2-coord-0.inp -77.461096471995646 OK ( 0.12 sec)
UO2-2x2x2-coord-1.inp -77.461096471995646 OK ( 0.11 sec)
UO2-2x2x2-coord-2.inp -77.461096471996356 OK ( 0.16 sec)
UO2-2x2x2-coord-3.inp -77.461096471995646 OK ( 0.12 sec)
UO2-2x2x2-coord-scaled-1.inp -77.461096482424381 OK ( 0.10 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/Fist/regtest-7-1 (54 of 270) done in 138.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-plus_u (87 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-hfx-wfn-fitting
CH3-HSE06.inp -7.36850964071334 OK ( 2.81 sec)
CH3-PBE0.inp -7.36936246287983 OK ( 2.58 sec)
CH3-PBE0_TC.inp -7.35880126707159 OK ( 4.87 sec)
CH4-HSE06.inp -8.07752172778802 OK ( 2.02 sec)
CH4-HSE06_2.inp -8.07752172778803 OK ( 1.91 sec)
CH4-HSE06_TC_2.inp -8.07752172778802 OK ( 3.22 sec)
CH4-rsLDA.inp -8.07876568953394 OK ( 2.33 sec)
CH4-PBE0.inp -8.07859057522770 OK ( 1.74 sec)
CH4-PBE0_TC.inp -8.06493647354320 OK ( 3.15 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-hfx-wfn-fitting (78 of 270) done in 47.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-ps-implicit-1-3 (88 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/ATOM/regtest-pseudo
C-HF-q4.inp 7.4541227529 OK ( 6.01 sec)
C-HF-q4-semi.inp 7.4532330407 OK ( 4.38 sec)
C-rsPBE-q4-semi.inp 7.3738759488 OK ( 5.18 sec)
C-rsPBE-q4-num.inp 7.3738759460 OK ( 1.81 sec)
C-rsPBE-q4-num-herm.inp 7.3738759990 OK ( 1.36 sec)
H-B3LYP-q1.inp 2.5428638022 OK ( 5.38 sec)
O-B97-q6.inp 30.4819187691 OK ( 5.47 sec)
O-PBE0-q6.inp 2055.4451581843 OK ( 9.58 sec)
O_KG.inp 0.9385716533E-01 OK ( 0.08 sec)
C_nlcc_1.inp -6.841350380260 OK ( 0.07 sec)
C_nlcc_2.inp -6.886838336582 OK ( 0.17 sec)
C_nlcc_3.inp 21.5206361216 OK ( 2.64 sec)
C_nlcc_4.inp 1463.9114317633 OK ( 15.69 sec)
upf1.inp -5.352864657647 OK ( 0.37 sec)
upf2.inp -5.363886120382 OK ( 0.28 sec)
ecp1.inp -5.362932801635 OK ( 0.08 sec)
ecp2.inp -5.362932801635 OK ( 0.06 sec)
ecp3.inp -14.882766372377 OK ( 0.08 sec)
C_basis1.inp -37.747721651890 OK ( 0.15 sec)
C_basis2.inp -37.728835366125 OK ( 0.06 sec)
C_basis3.inp -13.923782735900 OK ( 0.22 sec)
C_grb.inp -5.360945665362 OK ( 0.29 sec)
C_grb2.inp -5.360945665362 OK ( 0.25 sec)
Li_NLCC.inp 0.5527955347 OK ( 0.85 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/ATOM/regtest-pseudo (63 of 270) done in 111.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-admm-4 (89 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-ps-implicit-2-2
H2O_mixed_periodic_aa_planar.inp -17.23324626887045 OK ( 5.72 sec)
H2O_mixed_periodic_planar.inp -17.23057683721700 OK ( 6.70 sec)
H2O_spatial_rho_dep_dielec.inp -17.22446450192009 OK ( 3.07 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-ps-implicit-2-2 (82 of 270) done in 25.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/ATOM/regtest-1 (90 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-tddfpt
H2O_tddfpt-s-1.inp 0.602948E+00 OK ( 0.39 sec)
H2O_tddfpt-t-1.inp 0.304878E+00 OK ( 0.37 sec)
NO_tddfpt-s-1.inp 0.348494E+00 OK ( 1.31 sec)
NO_tddfpt-t-1.inp 0.359779E+00 OK ( 1.48 sec)
H2O_tddfpt-s-2.inp 0.543390E+00 OK ( 0.61 sec)
H2O_tddfpt-t-2.inp 0.548605E+00 OK ( 0.41 sec)
NO_tddfpt-t-2.inp 0.358683E+00 OK ( 1.79 sec)
H2O_tddfpt-s-3.inp 0.543390E+00 OK ( 0.46 sec)
H2O_tddfpt-t-3.inp 0.579030E+00 OK ( 0.44 sec)
NO_tddfpt-s-3.inp 0.350929E+00 OK ( 0.93 sec)
NO_tddfpt-t-3.inp 0.358683E+00 OK ( 1.35 sec)
H2O_tddfpt_NTO.inp 0.551476E+00 OK ( 0.92 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-tddfpt (79 of 270) done in 41.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-gw-ic-model (91 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-gw-ic-model
IC_no_wf_update.inp 2.36 OK ( 1.17 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-gw-ic-model (91 of 270) done in 4.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-almo-md (92 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-ot
C2H4-init.inp -12.67942273926146 OK ( 0.15 sec)
C2H4.inp -13.40449179131764 OK ( 0.67 sec)
He2_ddapc_constraint.inp -5.12409717641099 OK ( 0.99 sec)
He2_ddapc_constraint-2.inp -45.93899820230708 OK ( 1.09 sec)
He2_ddapc_constraint-3.inp -6.83736408115547 OK ( 1.30 sec)
He2_none.inp -5.14307655580263 OK ( 0.69 sec)
He2_none_full_all.inp -5.14633419449000 OK ( 1.95 sec)
He2_none_full_single.inp -5.14635296460531 OK ( 1.25 sec)
He2_none_full_inverse.inp -5.14635321503240 OK ( 1.14 sec)
He2_lumos.inp - OK ( 4.69 sec)
H2O-geo-ot-evals.inp -16.79779859561349 OK ( 0.38 sec)
H2O-geo-ot-mols.inp -33.56384349082487 OK ( 0.93 sec)
H2O-geo-ot-pdos.inp -17.11010057083346 OK ( 1.72 sec)
H2O-geo-pdos.inp -17.11090886162141 OK ( 0.96 sec)
H2O-geo-pdos_comp.inp -17.11090886166299 OK ( 2.37 sec)
H2O-geo-ot-pdos-lumo-comp.inp -17.11010057083340 OK ( 2.80 sec)
H2O-geo-pdos_comp_list.inp -17.11090886166291 OK ( 2.11 sec)
H2O-geo-ot-lumo-all.inp -17.08951226957506 OK ( 3.02 sec)
sic_ddapc_rt.inp -13.49756236388400 OK ( 0.55 sec)
He2_ddapc_constraint-4.inp -5.11306984458332 OK ( 0.99 sec)
H2-BECKE-MD.inp -1.22343353229860 OK ( 3.79 sec)
H2-diffBECKE-ET_coupling.inp -1.242579463115972 OK ( 2.31 sec)
sic_energy.inp -16.68885651353141 OK ( 0.25 sec)
C2H4-elf.inp -13.40989428421631 OK ( 0.51 sec)
He_a_xyz.inp -2.79892971636483 OK ( 0.13 sec)
He_a_xz.inp -2.79892418663802 OK ( 0.14 sec)
He_a_yz.inp -2.79892418663802 OK ( 0.13 sec)
He_a_xy.inp -2.79892418663802 OK ( 0.12 sec)
He_a_x.inp -2.79892988624923 OK ( 0.13 sec)
He_a_y.inp -2.79892988624923 OK ( 0.12 sec)
He_a_z.inp -2.79892988624923 OK ( 0.16 sec)
H2O-geo-dos-1.inp -17.11090886164505 OK ( 1.21 sec)
H2O-geo-dos-2.inp -17.11090886164509 OK ( 1.03 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-ot (68 of 270) done in 110.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-pao-1 (93 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-gpw-3
H+.inp 0.01842623370790 OK ( 0.18 sec)
H+.TI.inp 0.01842623370778 OK ( 0.21 sec)
He2H-.inp -0.64219584509867 OK ( 0.16 sec)
H+-bloechl.inp 0.01842328533369 OK ( 0.15 sec)
He2H-bloechl-md.inp -0.53855807719303 OK ( 0.36 sec)
He2H-bloechl.inp -0.33998448719783 OK ( 0.16 sec)
H2O-bloechl.inp -17.15579833529071 OK ( 0.84 sec)
H2O-bloechl-Spl.inp -17.15578542650805 OK ( 0.98 sec)
H2O-bloechl-restraint.inp -17.14839328266122 OK ( 1.13 sec)
CN.inp 0.751382 OK ( 0.24 sec)
rsgrid-dist-1.inp -1.71460241033641 OK ( 0.71 sec)
2H2O_bsse.inp -0.000221 OK ( 0.56 sec)
2H2O_bsse_r.inp -0.000221 OK ( 0.40 sec)
3H2O_bsse.inp -1.271011 OK ( 1.30 sec)
3H2O_bsse_multi_LIST.inp -1.271011 OK ( 1.75 sec)
OH-H2O-bsse.inp -0.112213 OK ( 2.88 sec)
H2O-langevin-1.inp -17.14549194468278 OK ( 0.43 sec)
H2O-langevin-2.inp -17.14566019286764 OK ( 0.31 sec)
H2O-ref-1.inp -17.14023455320291 OK ( 0.52 sec)
H2O-ref-2.inp -17.14023455845742 OK ( 0.29 sec)
H2O-ata.inp -17.14619633444729 OK ( 0.37 sec)
CN-lowdin.inp 1.000000 OK ( 0.18 sec)
H-ROKS.inp -0.47437344093798 OK ( 0.26 sec)
N-ROKS.inp -9.72861898224380 OK ( 0.51 sec)
O2-ROKS.inp -31.86289250218324 OK ( 1.54 sec)
H+solv1.inp -0.10460403923652 OK ( 0.56 sec)
H2O-solv.inp -14.76967241543183 OK ( 0.84 sec)
H2O-solv2.inp -14.76967241543183 OK ( 0.93 sec)
H2O-xc_none.inp -13.34544293762804 OK ( 0.54 sec)
dynamics.inp -15.53408184319789 OK ( 0.19 sec)
CH3OH.inp - OK ( 0.19 sec)
rsgrid-dist-2.inp -17.15330028606848 OK ( 0.85 sec)
rsgrid-dist-3.inp -16.47649111001190 OK ( 1.14 sec)
dynamics-2.inp -17.19699427513600 OK ( 0.67 sec)
ghost_overlap.inp -17.10554013359483 OK ( 0.45 sec)
ghost_overlap_vdw.inp -17.10561530430212 OK ( 0.64 sec)
NO2-mulliken.inp 1.000000 OK ( 0.71 sec)
NO2-lowdin.inp 1.000000 OK ( 0.73 sec)
O2-UKS-GPW-relax_multip.inp -31.86509210053485 OK ( 0.32 sec)
H2O-UKS-GPW-relax_multip.inp -17.15478069242794 OK ( 1.38 sec)
O2-UKS-OTdiag-relax_multip.inp -31.86509209577839 OK ( 8.20 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-gpw-3 (67 of 270) done in 116.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-ri-mp2 (94 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/DFTB/regtest-scc
ch2o-1.inp -5.76250962732554 OK ( 0.44 sec)
ch2o-2.inp -5.75087368892707 OK ( 0.09 sec)
ch2o-3.inp -5.75463060809440 OK ( 0.34 sec)
H+.inp 0.23499952945092 OK ( 0.17 sec)
ch2o-4.inp -5.75087369849479 OK ( 0.23 sec)
ch2o-5.inp -5.75463063389097 OK ( 0.71 sec)
ch2o.inp -5.75087391751536 OK ( 0.10 sec)
ch2o-r.inp -5.75087391754637 OK ( 0.10 sec)
ch2o-p.inp -5.75087391754637 OK ( 0.09 sec)
co.inp -5.04980895105760 OK ( 0.14 sec)
h2o-1.inp -130.55701160134805 OK ( 0.82 sec)
h2o-2.inp -130.54671457543000 OK ( 0.66 sec)
h2o-3.inp -130.53135445145844 OK ( 1.01 sec)
h2o-4.inp -130.55701202522704 OK ( 0.90 sec)
h2o.inp -130.41378131485661 OK ( 0.36 sec)
h2o_hb_corr.inp -12.22019537999130 OK ( 0.90 sec)
ch2o-ot1.inp -5.75817760657269 OK ( 0.38 sec)
ch2o-ot2.inp -5.60300975790435 OK ( 0.12 sec)
ch2o-ot3.inp -5.74238713882778 OK ( 0.15 sec)
ch2o-ot4.inp -5.71482283252280 OK ( 0.20 sec)
ch2o-ot6.inp -5.72519022607776 OK ( 0.12 sec)
h2o-5.inp -130.55701160134805 OK ( 1.01 sec)
test-lsd.inp -5.75878702495202 OK ( 0.67 sec)
fa_atprop.inp -5.75463073188988 OK ( 0.23 sec)
fa2_atprop.inp -5.75087391754637 OK ( 0.08 sec)
h2o_atprop.inp -130.55609411129299 OK ( 2.27 sec)
h2o_md.inp -130.43511524968514 OK ( 1.13 sec)
h2o_emd.inp -4.06522754234820 OK ( 2.20 sec)
h2o_rtp.inp -4.06552855730937 OK ( 0.55 sec)
c2h2_emd_mix.inp -3.91584441338061 OK ( 2.82 sec)
h2o_hb_corr_1.inp -12.22019537999130 OK ( 0.86 sec)
h2o_hb_corr_2.inp -12.22963138587384 OK ( 0.97 sec)
h2o_disp1.inp -130.41378131485661 OK ( 0.38 sec)
h2o_disp2.inp -130.75835613183935 OK ( 0.43 sec)
h2o_disp3.inp -130.76542984866677 OK ( 1.72 sec)
h2o-6.inp -131.25337252595818 OK ( 2.01 sec)
h2o-7.inp -131.26536755467660 OK ( 2.58 sec)
h2o-atprop1.inp -130.77763634728413 OK ( 1.75 sec)
h2o-atprop2.inp -131.68099550861837 OK ( 1.83 sec)
h2o-atprop3.inp -131.33465894123020 OK ( 1.27 sec)
c_kp1.inp -13.76936383448731 OK ( 3.40 sec)
c_kp2.inp -13.76786043591555 OK ( 2.94 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/DFTB/regtest-scc (64 of 270) done in 122.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-almo-2 (95 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-gpw-6-2
si8_noort_broy_wc_jacobi_all.inp 121.0552198642 OK ( 1.99 sec)
si8_noort_broy_wc_jacobi_ene2.inp 46.9885699090 OK ( 1.93 sec)
si8_noort_broy_wc_jacobi_ene1.inp 153.0248060970 OK ( 2.15 sec)
si8_noort_broy_wc_direct_ene.inp 555.1771786413 OK ( 2.18 sec)
si8_lsd_broy_stm.inp -30.92831595126381 OK ( 1.38 sec)
si8_lsd_broy_wc_ene.inp 1440.4655685925 OK ( 1.02 sec)
si8_lsd_broy_wc.inp 2032.3788470955 OK ( 1.11 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-gpw-6-2 (84 of 270) done in 33.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-nonortho (96 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-gpw-1
Ar.inp -21.04944231395037 OK ( 0.28 sec)
NO2_lsd.inp -41.80953286582680 OK ( 0.67 sec)
Ar-2.inp -21.04944231395037 OK ( 0.50 sec)
Ar-3.inp -21.04610871679217 OK ( 0.22 sec)
H2O_tddfpt.inp - OK ( 1.78 sec)
H2O-tddfpt-saop.inp -17.25120086999108 OK ( 3.07 sec)
Ar-4.inp -21.02354170107168 OK ( 0.45 sec)
Ar-5.inp -20.99356122927982 OK ( 0.22 sec)
pyridine.inp -57.88808976772958 OK ( 0.44 sec)
Ar-12.inp -20.98454527375589 OK ( 0.14 sec)
Ar-6.inp -63.10192148105103 OK ( 0.39 sec)
Ar-7.inp -63.10192148105122 OK ( 0.17 sec)
Ar-8.inp -63.10192148105123 OK ( 0.18 sec)
Ar-9.inp -63.29915444324045 OK ( 0.30 sec)
Ar-10.inp -63.29916456439260 OK ( 0.54 sec)
Ar-11.inp -63.29916456439261 OK ( 0.25 sec)
Ar-13.inp -21.19887770475322 OK ( 0.49 sec)
K2.inp -0.37652979317666 OK ( 0.43 sec)
H2.inp -1.06345574964566 OK ( 0.17 sec)
H2O-geoopt.inp -17.15265559026895 OK ( 0.67 sec)
H2O-fixed.inp -17.15247383327696 OK ( 0.49 sec)
h2o_dip_berry.inp 2.91646301 OK ( 0.20 sec)
h2o_dip_iso.inp 2.88539751 OK ( 0.21 sec)
H2-inpp.inp - OK ( 0.14 sec)
vdW_PP_GRIMME.inp -0.00291071418172 OK ( 0.16 sec)
core_pp_1.inp -17.06757316686467 OK ( 0.20 sec)
core_pp_2.inp -16.52445511182570 OK ( 0.25 sec)
vdW_PP_GRIMME_p1.inp -0.00136518419307 OK ( 0.07 sec)
vdW_PP_GRIMME_p2.inp -0.03685997321302 OK ( 0.18 sec)
Ar-fine-1.inp -21.10344502369166 OK ( 0.15 sec)
H2O-none.inp -17.64549062000244 OK ( 0.12 sec)
H2O-noheader.inp -17.64549062000244 OK ( 0.13 sec)
h4.t1.inp -2.09271001057910 OK ( 0.14 sec)
h4.t2.inp -1.16908577343932 OK ( 0.15 sec)
h4.t3.inp -2.02728809228925 OK ( 0.19 sec)
h4.t4.inp 2.20545334174383 OK ( 0.17 sec)
h4.t5.inp -2.09271001057910 OK ( 0.14 sec)
h2.t1.inp -1.13667556232085 OK ( 1.83 sec)
h2.t2.inp -1.13667556232086 OK ( 1.51 sec)
Li2-0-SCF-PBE.inp -3.49794779473646 OK ( 4.43 sec)
Li2-1-nSCF-EV.inp -3.56444711606754 OK ( 0.20 sec)
Li2-2-nSCF-EV93.inp -3.88884912686047 OK ( 0.22 sec)
Li2-3-nSCF-EV93.inp 0.054496680776 OK ( 0.24 sec)
Li2-4-nSCF-EV93.inp -0.128993904859 OK ( 0.21 sec)
Ne_debug.inp -34.33457110264349 OK ( 1.35 sec)
ghost_md.inp 0.00000000000000 OK ( 0.65 sec)
hf.inp -19.51410572410004 OK ( 0.16 sec)
He_PBE.inp -1.14398524502662 OK ( 0.30 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-gpw-1 (69 of 270) done in 126.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-gapw-4 (97 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-tddfpt-stda
CH2O_tddfpt_stda-s-1.inp 0.349917E+00 OK ( 1.20 sec)
CH2Oplus_tddfpt_stda-lsd.inp 0.212156E+00 OK ( 3.12 sec)
CH2O_tddfpt_stda-pbe-s.inp 0.125452E+00 OK ( 1.32 sec)
CH2O_tddfpt_stda-xtb-s.inp 0.150483E+00 OK ( 0.15 sec)
CH2O_stda-xtb-s.inp 0.256889E-01 OK ( 0.42 sec)
H2O_tddfpt_stda-pbe-s.inp 0.599658E+00 OK ( 1.06 sec)
H2Oplus_tddfpt_stda-pbe-lsd.inp 0.463329E+00 OK ( 1.88 sec)
H2O_tddfpt_stda-pbe-t.inp 0.595565E+00 OK ( 0.84 sec)
H2O_tddfpt_stda-pbe0-s.inp 0.637391E+00 OK ( 1.42 sec)
H2O_tddfpt_stda-pbe0-t.inp 0.633489E+00 OK ( 1.40 sec)
H2O_tddfpt_stda-s-1.inp 0.173064E+00 OK ( 0.40 sec)
NO_tddfpt_stda-s-1.inp 0.375613E+00 OK ( 1.20 sec)
water_xTB.inp 0.185374E+00 OK ( 2.72 sec)
water_xTBi_NTO.inp 0.185374E+00 OK ( 2.87 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-tddfpt-stda (80 of 270) done in 57.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QMMM/SE/regtest (98 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-lvlshift
c2h2-gpw-inverse.inp -12.47387109223785 OK ( 2.18 sec)
c2h2-gpw-inverse.inp 0.261219 OK ( 2.14 sec)
c2h2-gpw-off.inp -12.47387109223786 OK ( 2.21 sec)
c2h2-gpw-off.inp 0.261219 OK ( 2.16 sec)
c2h2-gpw-reduce.inp -12.47387109223784 OK ( 1.83 sec)
c2h2-gpw-reduce.inp 0.261219 OK ( 2.17 sec)
c2h2-gpw-restore.inp -12.47387109223785 OK ( 2.19 sec)
c2h2-gpw-restore.inp 0.261219 OK ( 1.91 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-lvlshift (86 of 270) done in 42.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/Fist/regtest-7-2 (99 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-ps-implicit-1-3
Ar_mixed_aa_planar.inp -21.07446802012312 OK ( 3.08 sec)
Ar_mixed_planar.inp -21.07446762463886 OK ( 3.02 sec)
Ar_mixed_aa_planar-ns_cell.inp -31.31642933739778 OK ( 0.61 sec)
Ar_spatial_dep_dielec.inp -33.08869360711060 OK ( 2.30 sec)
Ar_mixed_aa_planar-osc-field.inp -21.07446806132464 OK ( 5.62 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-ps-implicit-1-3 (88 of 270) done in 32.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-nmr-uks-1 (100 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-libxc
H2O-hybrid-b3lyp_libxc_uks.inp -76.41035426581152 OK ( 1.54 sec)
H2O_pbe_libxc_tddfpt-s.inp -17.23116251470410 OK ( 1.67 sec)
H2O_lda_libxc_tddfpt-s.inp -17.13289833455465 OK ( 1.73 sec)
H2O_pbe_libxc_tddfpt-t_uks.inp -17.23116251474723 OK ( 3.55 sec)
H2O-hybrid-b3lyp_libxc.inp -76.41035426581153 OK ( 1.14 sec)
H2O-hybrid-tpssh_libxc.inp -76.40918264715242 OK ( 1.35 sec)
H2O_lda_libxc_tddfpt-t_uks.inp -17.13289833455855 OK ( 3.49 sec)
H2O-tpssx_libxc.inp -33.88300963208439 OK ( 0.58 sec)
diamond_br89_libxc_uks.inp -11.06581614908324 OK ( 5.00 sec)
diamond_br89_libxc.inp -11.06581614908324 OK ( 2.59 sec)
H2O-tpss_lsd.inp -34.34060245665611 OK ( 1.54 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-libxc (81 of 270) done in 56.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-hfx-periodic (101 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-admm-4
H2+-BLOCKED-PURIFY-BLOCKED.inp -0.49553675525971 OK ( 1.61 sec)
2H2O-BLOCKED-PURIFY-OFF.inp -34.07703448826015 OK ( 1.47 sec)
2H2O-BLOCKED-PURIFY-FULL.inp -34.07711205542259 OK ( 1.25 sec)
2H2O-BLOCKED-PURIFY-BLOCKED.inp -34.07703448826014 OK ( 1.35 sec)
MD-1.inp -8.09070010110685 OK ( 3.65 sec)
MD-2_OT.inp -8.08815690728348 OK ( 3.67 sec)
MD-2_no_OT.inp -8.08817594713201 OK ( 3.83 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-admm-4 (89 of 270) done in 37.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-hybrid-4 (102 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-almo-md
almo-md-full-scf.inp -136.705845207361477 OK ( 3.16 sec)
almo-md-full-x-then-scf.inp -136.986095054990528 OK ( 5.61 sec)
almo-md-no-aspc.inp -136.473484272127649 OK ( 1.82 sec)
xalmo-scf-md.inp -136.705599283542711 OK ( 3.47 sec)
almo-md.inp -136.622582484208863 OK ( 2.34 sec)
almo-md-wannier.inp -136.473478973445594 OK ( 1.54 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-almo-md (92 of 270) done in 37.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-gapw (103 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-nonortho
graphite.inp -0.195249325159E+02 OK ( 0.42 sec)
graphite2.inp -0.197272966909E+02 OK ( 0.45 sec)
graphite3.inp -0.195249325172E+02 OK ( 0.43 sec)
graphite-stm.inp - OK ( 3.50 sec)
graphite-lumo.inp -15.517030 OK ( 0.78 sec)
graph_b111.inp 2.15956187930E+01 OK ( 2.59 sec)
graph_b111_gapw.inp 1.70660769658E+01 OK ( 3.64 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-nonortho (96 of 270) done in 31.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-nmr-6 (104 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-ri-mp2
RI_MP2_H2O.inp -17.182557666877223 OK ( 3.00 sec)
RI_MP2_H2O_MME.inp -17.054236987687052 OK ( 1.05 sec)
RI_MP2_H2O_NONORTHO_MME.inp -17.056851399839598 OK ( 1.68 sec)
RI_MP2_CH3.inp -7.284101370683207 OK ( 2.04 sec)
opt_basis_O_ext_init.inp -0.09704622642438 OK ( 2.80 sec)
opt_basis_O_auto_gen.inp -0.09700205601236 OK ( 2.77 sec)
opt_basis_O_num_func.inp -0.09706584474555 OK ( 2.63 sec)
RI_MP2_CH3_auto.inp -7.283986189880472 OK ( 2.15 sec)
RI_MP2_H2O_svd.inp -17.049450979836429 OK ( 1.74 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-ri-mp2 (94 of 270) done in 44.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-ot-1 (105 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-plus_u
H2O-rks-diag.inp 0.00810388142587 OK ( 0.65 sec)
H2O-rks-otcg.inp 0.00810424619655 OK ( 0.88 sec)
H2O-uks-diag.inp 0.00708260976912 OK ( 0.62 sec)
H2O-uks-otcg.inp 0.00708256745445 OK ( 1.56 sec)
H2O-rks-diag-mulliken.inp 0.04016461164770 OK ( 0.75 sec)
H2O-rks-otcg-mulliken.inp 0.04016161484039 OK ( 1.05 sec)
H2O-uks-diag-mulliken.inp 0.04340477282840 OK ( 0.78 sec)
H2O-uks-otcg-mulliken.inp 0.04340807277638 OK ( 1.12 sec)
H2O-rks-diag-lowdin.inp 0.03063888608614 OK ( 0.33 sec)
H2O-rks-otcg-lowdin.inp 0.03063889566775 OK ( 0.14 sec)
H2O-uks-diag-lowdin.inp 0.03279091877857 OK ( 0.53 sec)
H2O-uks-otcg-lowdin.inp 0.03279099850959 OK ( 0.59 sec)
H2O-rks-u_ramping.inp 0.04016157909273 OK ( 2.02 sec)
H2O-uks-u_ramping.inp 0.04016672558107 OK ( 3.60 sec)
H2O-rks-u_ramping_reset.inp 0.04016030370387 OK ( 2.94 sec)
H2O-uks-u_ramping_reset.inp 0.04016518518591 OK ( 4.73 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-plus_u (87 of 270) done in 70.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QMMM/QS/regtest-cdft (106 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-almo-2
almo-fullx.inp -137.653869649560534 OK ( 1.16 sec)
almo-no-deloc.inp -137.557304847837145 OK ( 0.91 sec)
s-almo-no-deloc.inp -376.100811039362156 OK ( 1.39 sec)
s-almo-no-deloc-odd-ne.inp -115.255611360340296 OK ( 1.44 sec)
FH-chain.inp -98.108319996507760 OK ( 1.42 sec)
ion-pair.inp -115.006279639490657 OK ( 8.92 sec)
LiF.inp -127.539319485673090 OK ( 3.21 sec)
zero-electron-frag.inp -98.728605260075256 OK ( 2.32 sec)
matrix-iterate.inp -127.379124535160528 OK ( 3.67 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-almo-2 (95 of 270) done in 52.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/SE/regtest-2-2 (107 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/Fist/regtest-opt
geo_opt_bfgs.inp -35.282422070543767 OK ( 0.44 sec)
geo_opt_cg_2pnt.inp -35.282422123859725 OK ( 0.22 sec)
geo_opt_cg_fit.inp -35.282422125840213 OK ( 0.41 sec)
geo_opt_cg_gold.inp -35.282422125930829 OK ( 0.37 sec)
geo_opt_lbfgs.inp -35.282422125160963 OK ( 0.46 sec)
cell_opt_direct_bfgs.inp -35.644084205321647 OK ( 0.54 sec)
cell_opt_direct_cg_2pnt.inp -35.644084205340732 OK ( 0.77 sec)
cell_opt_direct_cg_gold.inp -35.644084195146796 OK ( 1.10 sec)
cell_opt_direct_lbfgs.inp -35.644084204261290 OK ( 0.24 sec)
cell_opt_bfgs_geo_opt_bfgs.inp -35.644084174653607 OK ( 1.77 sec)
cell_opt_bfgs_geo_opt_lbfgs.inp -35.644084152118005 OK ( 0.69 sec)
cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -35.644084203938561 OK ( 1.94 sec)
cell_opt_cg_2pnt_geo_opt_lbfgs.inp -35.644084204998592 OK ( 1.71 sec)
cell_opt_lbfgs_geo_opt_lbfgs.inp -35.644084202445960 OK ( 0.67 sec)
cs_geo_opt_bfgs.inp -34.165775691654950 OK ( 0.64 sec)
cs_geo_opt_cg_2pnt.inp -34.165775860241951 OK ( 0.25 sec)
cs_geo_opt_cg_fit.inp -34.165775838192268 OK ( 0.79 sec)
cs_geo_opt_cg_gold.inp -34.165775835825656 OK ( 0.62 sec)
cs_geo_opt_lbfgs.inp -34.165775670048333 OK ( 0.13 sec)
cs_cell_opt_direct_bfgs.inp -34.187395867233455 OK ( 0.64 sec)
cs_cell_opt_direct_cg_2pnt.inp -34.187395869048956 OK ( 0.33 sec)
cs_cell_opt_direct_cg_gold.inp -34.187395869390663 OK ( 1.06 sec)
cs_cell_opt_direct_lbfgs.inp -34.187395866212206 OK ( 0.17 sec)
cs_cell_opt_bfgs_geo_opt_bfgs.inp -34.187394923767897 OK ( 0.75 sec)
cs_cell_opt_bfgs_geo_opt_lbfgs.inp -34.187395701728427 OK ( 0.41 sec)
cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -34.187395859436677 OK ( 0.84 sec)
cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp -34.187395861254231 OK ( 0.57 sec)
cs_cell_opt_lbfgs_geo_opt_lbfgs.inp -34.187395798762893 OK ( 0.46 sec)
mc_cs_geo_opt_lbfgs.inp -136.663104867266469 OK ( 0.37 sec)
cell_sym_cubic.inp -129.122479130478524 OK ( 1.06 sec)
cell_sym_hexagonal.inp -129.052065335530330 OK ( 1.23 sec)
cell_sym_monoclinic.inp -129.286370326417568 OK ( 1.23 sec)
cell_sym_monoclinic_gamma_ab.inp -129.236926702868175 OK ( 1.20 sec)
cell_sym_none.inp -129.286370345533157 OK ( 1.22 sec)
cell_sym_orthorhombic.inp -129.286369453306634 OK ( 1.29 sec)
cell_sym_rhombohedral.inp -129.034371050825314 OK ( 0.99 sec)
cell_sym_tetragonal_ab.inp -129.236924343158165 OK ( 1.22 sec)
cell_sym_tetragonal_ac.inp -129.221950279907333 OK ( 0.96 sec)
cell_sym_tetragonal_bc.inp -129.123186086818350 OK ( 0.94 sec)
cell_sym_tetragonal.inp -129.236924348497212 OK ( 1.11 sec)
cell_sym_triclinic.inp -129.286370330347211 OK ( 1.34 sec)
cell_opt_constraint_none.inp -1210.562919201574459 OK ( 0.80 sec)
cell_opt_constraint_xy.inp -1210.460826328582925 OK ( 1.05 sec)
cell_opt_constraint_z.inp -1210.524637046954922 OK ( 0.59 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/Fist/regtest-opt (73 of 270) done in 145.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-gapw-1 (108 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-pao-1
H2_ref.inp -1.160920966916494 OK ( 0.31 sec)
H2_pao_exp.inp -1.160920889695268 OK ( 6.27 sec)
H2_pao_fock.inp -1.160920879046890 OK ( 5.22 sec)
H2_pao_rotinv.inp -1.160920882476163 OK ( 1.58 sec)
H2_pao_gth.inp -1.160920853933771 OK ( 3.80 sec)
H2_pao_MD.inp -0.116085622093E+01 OK ( 2.20 sec)
H2_pao_exp_checkgrad.inp - OK ( 0.88 sec)
H2_pao_fock_checkgrad.inp - OK ( 1.52 sec)
H2_pao_rotinv_checkgrad.inp - OK ( 1.04 sec)
H2_pao_gth_checkgrad.inp - OK ( 3.26 sec)
H2_pao_fock_checkforces.inp - OK ( 1.17 sec)
H2_pao_rotinv_checkforces.inp - OK ( 1.12 sec)
H2O_hybrid_ML.inp -17.187378917537984 OK ( 0.58 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-pao-1 (93 of 270) done in 67.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-ps-implicit-1-1 (109 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QMMM/QS/regtest-1
Ar-qmmm.inp -5.23877205314735 OK ( 0.18 sec)
H2O-qmmm-gauss-1.inp -16.70851092184274 OK ( 2.60 sec)
H2O-qmmm-gauss-2.inp -16.86188849952112 OK ( 0.34 sec)
H2O-qmmm-gauss-3.inp -16.83342020737271 OK ( 0.43 sec)
H2O-qmmm-gauss-4.inp -16.8201504947 OK ( 0.67 sec)
H2O-qmmm-gauss-5.inp -16.86188849952112 OK ( 0.37 sec)
H2O-qmmm-gauss-6.inp -16.78375982393609 OK ( 0.41 sec)
H2O-qmmm-gauss-7.inp -16.89896479548840 OK ( 0.40 sec)
H2O-qmmm-gauss-8.inp -16.87501328403233 OK ( 0.42 sec)
H2O-qmmm-gauss-9.inp -16.69361998788434 OK ( 0.31 sec)
H2O-qmmm-gauss-10.inp -16.76034008277711 OK ( 0.28 sec)
H2O-qmmm-gauss-11.inp -16.5977721447 OK ( 0.41 sec)
H2O-qmmm-gauss-12.inp -16.85836829399436 OK ( 0.37 sec)
H2O-qmmm-gauss-13.inp -16.67363982385216 OK ( 0.52 sec)
H2O-qmmm-none-1.inp -16.8984814276 OK ( 0.60 sec)
H2O-qmmm-gauss-14.inp -17.1808434448 OK ( 1.47 sec)
H2O-qmmm-gauss-15.inp -17.1591059586 OK ( 0.36 sec)
H2O-qmmm-gauss-16.inp -17.1808130385 OK ( 0.64 sec)
H2O-qmmm-gauss-17.inp -17.1808263887 OK ( 0.63 sec)
H2O-qmmm-gauss-18.inp -17.4328106396 OK ( 1.00 sec)
H2O-qmmm-gauss-19.inp -17.4328106396 OK ( 1.10 sec)
H2O-qmmm-none-force-mixing-1.inp -33.47241414136430 OK ( 5.13 sec)
H2O-qmmm-gauss-force-mixing-1.inp -50.19552620357934 OK ( 6.75 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QMMM/QS/regtest-1 (83 of 270) done in 90.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-pao-4 (110 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-hybrid-4
H2_PW_HFX.inp -0.7221763379 OK ( 0.53 sec)
CH4-PBE0_TC.inp -7.94392207394986 OK ( 1.92 sec)
CH3-PBE0_TC.inp -7.34351803811808 OK ( 2.42 sec)
CH3-PBE0_TC_LRC.inp -7.35848767039029 OK ( 2.79 sec)
CH4-PBE0_TC_LRC.inp -7.96099821193438 OK ( 2.32 sec)
farming-1.inp - OK ( 3.74 sec)
Ne_hybrid-rcam-b3lyp_tc.inp -128.87196715853625 OK ( 0.84 sec)
Ne-periodic-shortrange.inp -772.98184640121053 OK ( 2.18 sec)
wB97X-V.inp -1.11098988553847 OK ( 1.32 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-hybrid-4 (102 of 270) done in 45.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-kind (111 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-hfx-periodic
H2O-trunc-2.inp -75.99943504501110 OK ( 1.33 sec)
H2O-trunc-auto.inp -75.99943504501111 OK ( 1.29 sec)
H2O-coul-0.inp -76.02314790926962 OK ( 1.05 sec)
H2O-trunc-auto-md.inp -0.752385976592E+02 OK ( 2.27 sec)
CH3-trunc-auto.inp -39.13005530688503 OK ( 1.45 sec)
CH3-trunc-1.inp -39.36116309708203 OK ( 1.83 sec)
CH3-trunc-auto-md.inp -0.387264301979E+02 OK ( 3.63 sec)
CH3-coul-0.inp -39.39910229689060 OK ( 1.53 sec)
h2o-respa.inp -76.02310918723019 OK ( 6.96 sec)
h2o-respa_restart.inp -76.02267217093929 OK ( 4.51 sec)
H2O-id-auto.inp -88.00800458675089 OK ( 0.93 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-hfx-periodic (101 of 270) done in 59.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-polar (112 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-nmr-uks-1
O2-UKS-NMR-1.inp 0.681150E+03 OK ( 2.67 sec)
O2-UKS-NMR-2.inp 0.682052E+03 OK ( 2.60 sec)
O2-UKS-NMR-3.inp 0.681197E+03 OK ( 2.37 sec)
O2-UKS-NMR-4.inp 0.714576E+03 OK ( 0.91 sec)
O2-UKS-NMR-5.inp 0.681811E+03 OK ( 2.53 sec)
O2-UKS-NMR-6.inp 0.682010E+03 OK ( 2.69 sec)
O2-UKS-NMR-7.inp 0.681433E+03 OK ( 2.53 sec)
O2-UKS-NMR-8.inp 0.682052E+03 OK ( 2.95 sec)
O2-UKS-NMR-9.inp 0.681167E+03 OK ( 2.08 sec)
O2-UKS-NMR-10.inp 0.681115E+03 OK ( 2.86 sec)
O2-UKS-NMR-11.inp 0.682052E+03 OK ( 2.84 sec)
O2-UKS-NMR-12.inp 0.680676E+03 OK ( 2.46 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-nmr-uks-1 (100 of 270) done in 65.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/Fist/regtest-5 (113 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QMMM/QS/regtest-cdft
HeH-water-noconstraint.inp -2.95332848940737 OK ( 1.65 sec)
HeH-water-cdft-state-1.inp - OK ( 2.85 sec)
HeH-water-cdft-state-2.inp - OK ( 2.22 sec)
HeH-water-mixed-cdft-1.inp 0.318940758387 OK ( 1.17 sec)
HeH-water-mixed-cdft-2.inp 0.318940758387 OK ( 1.58 sec)
HeH-water-mixed-cdft-3.inp -2.564762048085692 OK ( 2.97 sec)
HeH-water-mixed-cdft-4.inp -2.564762048133060 OK ( 3.92 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QMMM/QS/regtest-cdft (106 of 270) done in 40.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-nmr-1 (114 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-gapw-4
CO.inp -111.98853660284661 OK ( 0.35 sec)
CO_xastpxfh.inp -92.34078808085378 OK ( 0.78 sec)
CO_xastpxfh_locall.inp -92.76703520815964 OK ( 0.98 sec)
CO_xastpxfh_150Ry.inp -92.84739365620273 OK ( 1.31 sec)
CO_xastpxfh_pdos.inp -92.34078808085378 OK ( 1.16 sec)
H2O_gpw.inp -17.10774257570919 OK ( 1.12 sec)
Ne-BP.inp -128.04346037104085 OK ( 0.66 sec)
H2O_gpw_full_gapw.inp -17.10774257570945 OK ( 1.32 sec)
H2O_Onopaw.inp -17.10774257570943 OK ( 1.26 sec)
H2O_allnopaw.inp -16.14000416637739 OK ( 7.23 sec)
H2O_Hnopaw_pp.inp -14.67461500145066 OK ( 0.31 sec)
H_hf_gapw_forcepaw.inp -0.42427650604843 OK ( 0.51 sec)
H_hf_gapw_nopaw.inp -0.42419312869533 OK ( 0.44 sec)
H_hf_gapw_nopaw_full.inp -0.42419312869533 OK ( 0.40 sec)
H2O_Onopaw_gop.inp -17.10699808931173 OK ( 1.05 sec)
Fe.inp -1169.32261586005507 OK ( 0.25 sec)
H2O_constant_extpot_GAPW.inp -17.15693243216123 OK ( 0.80 sec)
H2O_uniform_efield_GAPW.inp -17.15696477358686 OK ( 1.24 sec)
O2_xas_beta_spin.inp -20.79715367779687 OK ( 1.51 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-gapw-4 (97 of 270) done in 80.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-ot-2 (115 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-ps-implicit-1-1
Ar_periodic.inp -21.07466725585926 OK ( 1.95 sec)
Ar_mixed_periodic_aa_planar.inp -21.07466726266038 OK ( 1.49 sec)
Ar_mixed_cuboidal.inp -21.07447022552226 OK ( 3.00 sec)
Ar_mixed_cylindrical.inp -21.07447169544774 OK ( 2.67 sec)
Ar_neumann_x_periodic_yz.inp -21.07468629467386 OK ( 0.48 sec)
Ar_neumann_z_periodic_xy.inp -21.07468629467386 OK ( 0.50 sec)
Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp -21.07438829550851 OK ( 1.11 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-ps-implicit-1-1 (109 of 270) done in 35.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-almo-1 (116 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QMMM/SE/regtest
water_3.inp -0.127773471727E+02 OK ( 0.36 sec)
mol.inp -0.713831957463E+02 OK ( 6.60 sec)
h2_dbg_0.inp -0.752127006152E-02 OK ( 0.21 sec)
h2_dbg_1.inp 0.744910443617E-01 OK ( 0.20 sec)
h2_dbg_-2_2.inp -316.51427641772011 OK ( 0.05 sec)
h2_dbg_-2.inp -14.74473538369448 OK ( 0.06 sec)
water_3_fdbg.inp -348.94150458005100 OK ( 0.81 sec)
water_3_fdbg_inv.inp -352.12828908277055 OK ( 1.01 sec)
water_3_full.inp -12.8190719912 OK ( 0.57 sec)
water_3_full_num.inp -12.8190719693 OK ( 0.61 sec)
water_3_NOwalls.inp -0.127907027267E+02 OK ( 2.69 sec)
water_3_walls.inp -0.127764135533E+02 OK ( 2.89 sec)
water_3_walls_q.inp -0.127866977452E+02 OK ( 2.75 sec)
zwitt.inp -0.336338875788E+02 OK ( 2.10 sec)
mol_CSVR_gen1.inp -0.376904929147E+02 OK ( 2.43 sec)
mol_CSVR_gen2.inp -0.376750907406E+02 OK ( 2.44 sec)
mol_CSVR_gen3.inp -0.377007451987E+02 OK ( 2.37 sec)
mol_sph_cut.inp -0.707096968263E+02 OK ( 2.77 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QMMM/SE/regtest (98 of 270) done in 86.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/Fist/regtest-1-4 (117 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-polar
h2o_LRraman.inp 0.006125121412 OK ( 0.26 sec)
h2o_LRraman_loc.inp 0.009153812508 OK ( 2.89 sec)
h2o_LRraman_noort.inp 0.023303680948 OK ( 0.72 sec)
H2O_md_polar.inp 0.635549637071 OK ( 5.25 sec)
xTB_LRraman.inp 0.804852847403 OK ( 0.16 sec)
xTB_LRraman_loc.inp 0.804852847403 OK ( 0.15 sec)
h2o_LRraman_LRI.inp 0.004262659790 OK ( 1.10 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-polar (112 of 270) done in 36.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/SE/regtest-3-4 (118 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-pao-4
H2_dist_0.7_pao.inp -1.162990066005916 OK ( 3.63 sec)
H2_dist_0.9_pao.inp -1.153696829899793 OK ( 3.94 sec)
H2_dist_1.2_pao.inp -1.105593015895775 OK ( 2.81 sec)
H2_dist_0.9_GP.inp -1.153605590905294 OK ( 0.22 sec)
H2_dist_0.9_NN.inp -1.153602373736213 OK ( 1.09 sec)
H2_dist_0.9_LAZY.inp -1.153510619364191 OK ( 0.25 sec)
H2_GP_pot_checkforces.inp - OK ( 1.46 sec)
H2_GP_overlap_checkforces.inp - OK ( 1.22 sec)
H2_GP_r12_checkforces.inp - OK ( 1.35 sec)
H2_LAZY_checkforces.inp - OK ( 1.40 sec)
H2_NN_r12_checkforces.inp - OK ( 2.22 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-pao-4 (110 of 270) done in 57.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-mp2-3 (119 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-kind
ch2o_1.inp -22.56644338703117 OK ( 0.24 sec)
ch2o_2.inp -22.56644338703115 OK ( 0.19 sec)
ch2o_3.inp -59.93603129436814 OK ( 0.22 sec)
ch2o_4.inp -59.93603129436814 OK ( 0.17 sec)
ch2o_5.inp -22.56644338703117 OK ( 0.21 sec)
ch2o_6.inp -59.93603129436848 OK ( 0.21 sec)
ch2o_7.inp -22.56644338703117 OK ( 0.20 sec)
ch2o_8.inp -22.56644338703117 OK ( 0.22 sec)
ch2o_9.inp -22.56644338703117 OK ( 0.18 sec)
H2_upf.inp -1.13501865993302 OK ( 1.89 sec)
H2O_upf.inp -17.11482815792726 OK ( 3.58 sec)
CH2O_upf.inp -22.74203965806430 OK ( 4.62 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-kind (111 of 270) done in 54.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-sccs-2 (120 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-sccs-2
H2O_sccs_otdiis_cd5.inp -17.22654049703096 OK ( 2.48 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-sccs-2 (120 of 270) done in 6.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-dm-ls-scf-3 (121 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-gapw-1
CO.inp -110.24233125201611 OK ( 0.17 sec)
CO_xastphh.inp -100.25171072116831 OK ( 0.37 sec)
CO_xastphh_r.inp -90.51322995242394 OK ( 0.58 sec)
CO_xastpfh.inp -79.09997117400269 OK ( 0.74 sec)
CH3SH_xastpfh_overlap.inp -430.51942155318591 OK ( 5.61 sec)
CH3SH_xastpfh_list.inp -430.51907896877913 OK ( 1.70 sec)
c8_pmix_gapw_all.inp -302.63376739633361 OK ( 1.41 sec)
c8_pmix_gapw_all_xashh.inp -297.77088288816373 OK ( 1.24 sec)
c8_broy_gapw_all.inp -303.76231051465680 OK ( 0.34 sec)
c8_broy_gapw_all_xashh.inp -296.95066303905810 OK ( 2.73 sec)
CO_xastpfh_gsot.inp -79.09997113686582 OK ( 1.23 sec)
CO_xastpflex.inp -104.77564814878887 OK ( 2.90 sec)
CO_xastpflex_c0.3l0.7.inp -96.35053634210078 OK ( 0.46 sec)
CO_xastpflex_c0.3.inp -96.24333752598626 OK ( 0.48 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-gapw-1 (108 of 270) done in 68.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-hole-funct (122 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-gapw
H2O-gapw-gth.inp -17.16034506414027 OK ( 0.29 sec)
H2O-gapw-all.inp -75.88129901177508 OK ( 0.28 sec)
H2O-gapw-all_localize.inp 7.0288209649 OK ( 0.16 sec)
H2O-gapw-all_localize_crazy.inp 7.0288209644 OK ( 0.22 sec)
H2O-gapw-all_loc_list.inp 6.9876037449 OK ( 0.18 sec)
H2O-gapwxc-gth.inp -17.16421780562361 OK ( 0.54 sec)
H2S-gapw.inp -11.26886317831683 OK ( 0.26 sec)
HF_gapw_all_LB.inp -98.78814781389967 OK ( 0.31 sec)
OF_gapw_all_lsd_LB.inp -174.10093735007632 OK ( 0.54 sec)
H-gapw-all.inp -0.49303180665609 OK ( 0.17 sec)
He2-all.inp -5.00398521082512 OK ( 0.29 sec)
He2-all-md.inp -5.02915069972231 OK ( 1.16 sec)
H2O-gapw-gth-pvh.inp -17.16034506414026 OK ( 0.32 sec)
H2O-gapw-all_noortho.inp -75.88145710711737 OK ( 0.46 sec)
H2O-gapw-all_localize_noortho.inp 7.0317611596 OK ( 0.23 sec)
H2O-gapw-all_localize_crazy_noortho.inp 7.0317611684 OK ( 0.26 sec)
Be_GAPW.inp -14.78558413889223 OK ( 0.24 sec)
Na_atom.inp -154.80563563672669 OK ( 1.47 sec)
h2o_dist.inp -17.10541211309397 OK ( 0.54 sec)
H2S-gapw-gop.inp -11.25667348799389 OK ( 0.54 sec)
H2S-gapw-ot.inp -11.03318649929133 OK ( 0.25 sec)
H2S-gapw-gop-ot.inp -11.25777225805309 OK ( 0.68 sec)
xrd.inp - OK ( 0.49 sec)
HF_gapw_TPSS.inp -100.48684877597138 OK ( 13.09 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-gapw (103 of 270) done in 101.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/MC/regtest (123 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-mp2-3
H2O-03.inp -17.156342200276502 OK ( 2.27 sec)
CH3_GPW.inp -7.299545357478632 OK ( 3.43 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-mp2-3 (119 of 270) done in 12.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/SE/regtest-3-2 (124 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-almo-1
almo-x.inp -137.653122943844039 OK ( 0.94 sec)
almo-guess.inp -137.653042892982569 OK ( 1.84 sec)
almo-scf.inp -137.652214083391272 OK ( 2.02 sec)
almo-d.inp -85.963944792953299 OK ( 4.36 sec)
almo-fullx.inp -137.653899517152894 OK ( 0.94 sec)
almo-fullx-then-scf.inp -137.653043387272248 OK ( 1.61 sec)
almo-then-wannier.inp -137.653091045559250 OK ( 1.25 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-almo-1 (116 of 270) done in 38.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-bs (125 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-nmr-6
ch4-gapw-1.inp 0.332896E+03 OK ( 1.14 sec)
ch4-gapw-2.inp 0.333015E+03 OK ( 0.52 sec)
ch4-gapw-3.inp 0.333051E+03 OK ( 1.26 sec)
ch4-gapw-4.inp 0.333493E+03 OK ( 1.04 sec)
ch4-gapw-5.inp 0.290901E+03 OK ( 0.52 sec)
no-gapw-1.inp 0.239569E+04 OK ( 2.85 sec)
no-gapw-2.inp 0.134947E+05 OK ( 1.08 sec)
no-gapw-3.inp 0.135135E+05 OK ( 1.35 sec)
no-gapw-4.inp 0.379958E+03 OK ( 2.27 sec)
no-gapw-5.inp 0.163672E+05 OK ( 0.75 sec)
ch4-gapw-1-distributed.inp 0.332896E+03 OK ( 1.15 sec)
ch4-gapw-1-replicated.inp 0.332896E+03 OK ( 1.26 sec)
no-gapw-1-distributed.inp 0.243704E+04 OK ( 2.90 sec)
no-gapw-1-replicated.inp 0.239576E+04 OK ( 2.86 sec)
w2_qmmm-1.inp 0.229378E+03 OK ( 1.14 sec)
w2_qmmm-2.inp 0.230050E+03 OK ( 0.89 sec)
w2_qmmm-3.inp 0.230131E+03 OK ( 0.58 sec)
ch4-gapw-gpw-1.inp 0.163314E+03 OK ( 0.35 sec)
no-gapw-gpw-1.inp 0.162571E+04 OK ( 0.56 sec)
h2-gapw-1.inp 0.236339E+02 OK ( 0.23 sec)
ch3m-gapw-1.inp 0.425006E+03 OK ( 0.93 sec)
ch3p-gapw-1.inp 0.692028E+03 OK ( 0.84 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-nmr-6 (104 of 270) done in 100.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-dft-filtermat (126 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/SE/regtest-3-4
SiO2_lr_quad.inp -80.527386668892632 OK ( 2.10 sec)
Al2O3.inp -202.455703790496955 OK ( 0.63 sec)
gly_noangvel.inp -0.496541901720E+02 OK ( 2.03 sec)
Co_complex.inp -134.129933981413160 OK ( 0.50 sec)
N3_rp_md.inp -270.165560049582723 OK ( 3.96 sec)
N3_dp_md.inp -270.165693708848266 OK ( 4.14 sec)
N3_rp_dp_md.inp -270.165612978416959 OK ( 4.16 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/SE/regtest-3-4 (118 of 270) done in 44.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-nmr-4 (127 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-nmr-1
H2O-NMR-1.inp 0.605916E+02 OK ( 1.22 sec)
H2O-NMR-1_rst.inp 0.605916E+02 OK ( 0.89 sec)
H2O-NMR-2.inp 0.605387E+02 OK ( 1.37 sec)
H2O-NMR-3.inp 0.604205E+02 OK ( 1.13 sec)
H2O-NMR-4.inp 0.751661E+02 OK ( 0.75 sec)
H2O-NMR-5.inp 0.605387E+02 OK ( 1.25 sec)
H2O-NMR-6.inp 0.605387E+02 OK ( 1.29 sec)
H2O-NMR-7.inp 0.605916E+02 OK ( 1.14 sec)
H2O-NMR-8.inp 0.605387E+02 OK ( 1.28 sec)
H2O-NMR-9.inp 0.604205E+02 OK ( 1.22 sec)
H2O-NMR-10.inp 0.605916E+02 OK ( 1.13 sec)
H2O-NMR-11.inp 0.605387E+02 OK ( 1.36 sec)
H2O-NMR-12.inp 0.606583E+02 OK ( 1.16 sec)
H2O-NMR-1-postene.inp 0.605916E+02 OK ( 1.12 sec)
H2O-NMR-1-postgeo.inp 0.641761E+02 OK ( 4.43 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-nmr-1 (114 of 270) done in 74.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-gpw-7 (128 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-bs
cu2cl6_m1_std.inp -183.77482833887044 OK ( 2.25 sec)
cu2cl6_m3_std.inp -169.43148332732665 OK ( 2.02 sec)
cu2cl6_m1_clp6cud9.inp -183.98920658859583 OK ( 2.15 sec)
cu2cl6_m3_clp6cud9.inp -183.76051965972235 OK ( 2.07 sec)
o2.inp -31.67129696551989 OK ( 2.69 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-bs (125 of 270) done in 31.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/Fist/regtest-pol (129 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-dft-filtermat
Si_bulk8.inp -31.297821641277022 OK ( 2.08 sec)
Si_bulk8-2.inp -31.297821641265426 OK ( 1.85 sec)
Si_bulk8-3.inp -31.297821641280958 OK ( 1.70 sec)
Si_bulk8-4.inp -31.297821641247221 OK ( 1.92 sec)
Si_bulk8-5.inp -31.297821641876748 OK ( 1.83 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-dft-filtermat (126 of 270) done in 28.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/Fist/regtest-6 (130 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/Fist/regtest-12
water_3_dist_2.inp -0.146090953012E-03 OK ( 0.33 sec)
water_3_dist_3.inp 0.125671951245E-02 OK ( 0.37 sec)
water32_hbonds_3.inp -0.153983716098E-01 OK ( 0.09 sec)
water32_hbonds_4.inp -0.306067373566E-01 OK ( 0.09 sec)
water_massive.inp -0.643671130284E+01 OK ( 0.40 sec)
water_3_dist_startC.inp -0.145189973904E-03 OK ( 0.34 sec)
acn-3.inp - OK ( 0.74 sec)
H2O-fixd-rest.inp 0.270339895452E-02 OK ( 0.19 sec)
H2O-fixd-rest-2.inp 0.113616767819E-02 OK ( 0.12 sec)
H2O-restraint_1.inp 0.302410439733E-02 OK ( 0.19 sec)
H2O-restraint_2.inp 0.549027732099E-02 OK ( 0.10 sec)
ethene_colv3.inp 0.444220660597E-02 OK ( 0.38 sec)
nh3_4x6_fixd.inp -0.614486476805E+00 OK ( 0.21 sec)
water_3_g3x3_fxd.inp -0.151680542408E-03 OK ( 0.22 sec)
test_pair.inp -0.138093943980071 OK ( 0.05 sec)
test_ub1.inp 3.217393655177664 OK ( 0.02 sec)
test_ub2.inp 2.580760859555949 OK ( 0.04 sec)
mfi.inp 0.433855168086E+00 OK ( 0.56 sec)
water_3_dist_inter.inp 0.313590831335E-02 OK ( 0.38 sec)
water_3_dist_inter2.inp -0.150416431078E-03 OK ( 0.33 sec)
water_3_dist_mix.inp 0.237036295788E-02 OK ( 0.36 sec)
H2O-constr_1_ext.inp -0.215250233163E-04 OK ( 0.12 sec)
H2O-restraint_1_ext.inp 0.302410439733E-02 OK ( 0.10 sec)
nh3_4x6_ext.inp -0.448911308961E+00 OK ( 0.20 sec)
nh3_r4x6_ext.inp -0.448319509376E+00 OK ( 0.18 sec)
water_3_g3x3_ext.inp 0.385661810330E-02 OK ( 0.39 sec)
water_3_rg3x3_ext.inp 0.113447756830E-02 OK ( 0.33 sec)
H2OFe-5_75-3.inp -0.468442186412E+01 OK ( 0.38 sec)
H2OFe-5_75-4.inp -0.463709905128E+01 OK ( 0.36 sec)
H2OFe-5_75-5.inp -0.463709905128E+01 OK ( 0.36 sec)
H2OFe-5_75-6.inp -0.484120270229E+01 OK ( 0.35 sec)
H2OFe-5_75-7.inp -0.506501402353E+01 OK ( 0.36 sec)
water_3_dist_2_restr.inp 0.705966204145E-03 OK ( 0.36 sec)
interface.inp -0.582242994901E+00 OK ( 0.15 sec)
interface-2.inp - OK ( 0.08 sec)
mfi_geo.inp 0.1229559807 OK ( 0.40 sec)
mfi_geo2.inp 0.0119785072 OK ( 0.70 sec)
mfi_geo3.inp 0.0000039863 OK ( 0.97 sec)
nh3_fixd_x.inp -0.551955955308E+00 OK ( 0.29 sec)
nh3_fixd_xy.inp -0.558215902527E+00 OK ( 0.33 sec)
nh3_fixd_y.inp -0.546765909699E+00 OK ( 0.30 sec)
nh3_fixd_z.inp -0.558873806830E+00 OK ( 0.33 sec)
argon_opt_cell.inp -0.1961397962 OK ( 9.07 sec)
argon_opt_cell_ks.inp -0.1951723617 OK ( 8.41 sec)
argon_opt_cell_md.inp 0.1617110873 OK ( 0.64 sec)
Si_tersoff.inp -4.9278652447 OK ( 2.52 sec)
nptf_ortho.inp -0.168009364660E+01 OK ( 0.21 sec)
nptf_ortho_screen.inp -0.168087079523E+01 OK ( 0.23 sec)
bonded-1.inp 0.163326996014E-02 OK ( 0.12 sec)
bonded-2.inp -0.321706670827E+00 OK ( 0.09 sec)
ch4legendre.inp 0.000337730329915 OK ( 0.02 sec)
bonded-3.inp 0.168535489010E-02 OK ( 0.10 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/Fist/regtest-12 (85 of 270) done in 193.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-ps-implicit-1-2 (131 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/Fist/regtest-5
JAC.inp -0.123353543684E+03 OK ( 3.67 sec)
JAC_us.inp -0.123302841454E+03 OK ( 4.50 sec)
JAC_gen.inp -0.125331681881E+03 OK ( 4.46 sec)
arginine.inp 0.109450724370E+00 OK ( 0.18 sec)
arginine0.inp 0.115267385339E+00 OK ( 0.14 sec)
arginine_crossC.inp 0.115267385339E+00 OK ( 0.15 sec)
water_reord.inp 0.183700943310E-02 OK ( 0.33 sec)
phenobenz.inp 0.218738848257E+00 OK ( 0.19 sec)
liquid.inp -0.857747949868E+02 OK ( 0.56 sec)
wat125.inp -0.201482786158E+01 OK ( 0.24 sec)
wat125_Tanneal.inp 125.766658 OK ( 0.22 sec)
wat125_Tanneal_restart.inp 443.013117 OK ( 0.22 sec)
argon_GENPOT.inp -0.211229954170E+00 OK ( 0.55 sec)
H2O-1-GENPOT.inp -0.170754712778E-03 OK ( 0.09 sec)
H2O-1-GENPOT-2.inp -0.170754712778E-03 OK ( 0.09 sec)
argon_GENPOT_fcc-ql.inp 0.737253314905E+00 OK ( 0.24 sec)
H2OFe-5_75.inp -0.464085736111E+01 OK ( 0.32 sec)
acn-2.inp - OK ( 0.79 sec)
H2OFe-5_75-2.inp - OK ( 0.15 sec)
I3.inp 0.130398739829E+02 OK ( 0.10 sec)
water_tip4p.inp -0.111390529409E-01 OK ( 0.98 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/Fist/regtest-5 (113 of 270) done in 90.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/SE/regtest-2-1 (132 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/SE/regtest-2-2
Pt-cis-2xpet3Cl2.inp -3116.62376488258496 OK ( 1.26 sec)
ZrF2-PM6.inp -986.05934590955530 OK ( 0.46 sec)
Hg_cat.inp -17.60873200000000 OK ( 0.10 sec)
Hg_dicat.inp 679.86329923655944 OK ( 0.04 sec)
Hg_dicat2.inp 679.86329923655944 OK ( 0.04 sec)
Hg_dicat3.inp 679.86329923655944 OK ( 0.04 sec)
Fe2.inp -841.18110698087821 OK ( 0.14 sec)
FeC.inp -545.05816363206623 OK ( 0.12 sec)
FeH_1cat.inp -427.83088810217509 OK ( 0.16 sec)
FeH_7cat.inp -144.32569270051400 OK ( 0.12 sec)
FeH_8cat.inp -46.77363824958214 OK ( 0.15 sec)
FeH_9cat.inp 11798.83943644446845 OK ( 0.04 sec)
Pt-cis-2xpet3Cl2-si.inp -3116.33141968347218 OK ( 1.08 sec)
Pt-cis-2xpet3Cl2-si-noc.inp -3116.62376488258496 OK ( 1.09 sec)
CH3Cl2.inp -675.24590158166961 OK ( 0.84 sec)
c2h5cl.inp -567.95662868872796 OK ( 7.16 sec)
sio2.inp -655.26147156431955 OK ( 2.12 sec)
stp1.inp -1789.84713338782331 OK ( 0.13 sec)
stp2.inp -1866.80999960499548 OK ( 0.15 sec)
stp3.inp -1830.57737362865487 OK ( 0.14 sec)
stp4.inp -1855.59205973407529 OK ( 0.13 sec)
stp6.inp -1789.84713338782331 OK ( 0.12 sec)
scan_zn_1w_cp2k.inp -282.31129947389303 OK ( 1.18 sec)
zn_1w_debug.inp -329.29454943626911 OK ( 5.53 sec)
H2O-32.inp -10178.11028409154642 OK ( 0.94 sec)
O2-UKS-MNDO-relax_multip.inp -641.59778113983714 OK ( 0.26 sec)
2h2o_disp1.inp -649.05174548613434 OK ( 0.18 sec)
2h2o_disp2.inp -649.05174548613434 OK ( 0.13 sec)
2h2o_disp3.inp -649.14047694570877 OK ( 0.37 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/SE/regtest-2-2 (107 of 270) done in 125.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-dft-vdw-corr-2 (133 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-hole-funct
CH_BeckeRoussel_R_0.0.inp -5.83598205931276 OK ( 1.25 sec)
CH_BeckeRoussel_R_1.0.inp -5.19566047832590 OK ( 1.55 sec)
H2O_BeckeRoussel_R_0.0.inp -16.82229710763003 OK ( 0.39 sec)
H2O_BeckeRoussel_R_1.0.inp -13.79372850057257 OK ( 0.32 sec)
H2O_LDA_HOLE_T_C_LR_1.0.inp -13.38058290241293 OK ( 0.15 sec)
CH_LDA_HOLE_T_C_LR_1.0.inp -4.41421605730185 OK ( 0.69 sec)
H2O_PBE_HOLE_T_C_LR_1.0.inp -13.36240854822990 OK ( 0.26 sec)
CH_PBE_HOLE_T_C_LR_1.0.inp -4.53250307835357 OK ( 1.42 sec)
CH_GV09_1.0.inp -4.43307760725288 OK ( 2.26 sec)
H2O_GV09_1.0.inp -13.36025091212552 OK ( 2.68 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-hole-funct (122 of 270) done in 50.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-sparsity (134 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-ot-1
H2O.inp -17.13993294347303 OK ( 0.44 sec)
H2O-print.inp -17.13993294347299 OK ( 2.38 sec)
H2O-OT-1.inp -17.13993288711853 OK ( 0.66 sec)
H2O-OT-2.inp -17.13993271169175 OK ( 0.60 sec)
H2O-OT-3.inp -17.14010565296076 OK ( 1.65 sec)
H2O-OT-4.inp -17.13983663796167 OK ( 0.36 sec)
H2O-OT-5.inp -17.14028120016565 OK ( 0.21 sec)
H2O-OT-6.inp -17.14023441038937 OK ( 0.97 sec)
H2-1.inp -0.81434928939898 OK ( 0.52 sec)
H2-2.inp -0.80551808334131 OK ( 0.48 sec)
H2-3.inp -0.81893458480549 OK ( 0.57 sec)
Ar-14.inp -20.95260103651521 OK ( 0.14 sec)
Ar-15.inp -20.94915328744420 OK ( 0.20 sec)
Ar-16.inp -20.95260103651521 OK ( 0.15 sec)
Ar-17.inp -20.94915310647788 OK ( 0.15 sec)
Ar-18.inp -20.95260103651521 OK ( 0.14 sec)
Ar-19.inp -20.94915329488905 OK ( 0.20 sec)
Ar-20.inp -20.95260103651521 OK ( 0.13 sec)
Ar-21.inp -20.94915329581136 OK ( 0.17 sec)
H2O-7.inp -16.61131960956055 OK ( 0.19 sec)
H2O-8.inp -16.81098263922691 OK ( 0.63 sec)
H2O-9.inp -16.81101028393628 OK ( 0.43 sec)
H2O-10.inp -16.81101154661029 OK ( 0.50 sec)
H2O-OT-ASPC-1.inp -17.13993294752104 OK ( 1.08 sec)
H2O-OT-ASPC-2.inp -17.13994191008369 OK ( 0.65 sec)
H2O-OT-ASPC-3.inp -17.13994199189056 OK ( 1.00 sec)
H2O-OT-ASPC-4.inp -17.13994198373834 OK ( 0.94 sec)
H2O-OT-ASPC-5.inp -17.13993068768173 OK ( 0.65 sec)
H2O-OT-ASPC-6.inp -17.13941008477989 OK ( 0.47 sec)
H2O-bs_input.inp -17.13993294347303 OK ( 0.50 sec)
H2O-broyden-1.inp -17.16150836032279 OK ( 1.10 sec)
H2O-broyden-2.inp -17.16049547946152 OK ( 1.24 sec)
H2O-inverse_up.inp -17.14017488222616 OK ( 0.92 sec)
H2O-magnetic.inp 0.00000000 OK ( 0.39 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-ot-1 (105 of 270) done in 137.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-admm-2 (135 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/MC/regtest
MC_QS.inp -51.34794469 OK ( 0.67 sec)
MC_QS_restart.inp -51.34909000 OK ( 0.73 sec)
GEMC_NpT_box1.inp 0.49826574 OK ( 1.46 sec)
GEMC_NVT_box1.inp 0.49803069 OK ( 1.51 sec)
GEMC_swap_box1.inp 0.55872200 OK ( 2.53 sec)
canonical.inp 0.55333815 OK ( 0.11 sec)
canonical_bias.inp 0.38566238 OK ( 0.28 sec)
virial.inp -.723498E+03 OK ( 0.34 sec)
hmc.inp -2.49775342 OK ( 5.68 sec)
MC_QS_cluster.inp -123.50714373283130 OK ( 7.72 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/MC/regtest (123 of 270) done in 59.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-double-hybrid-2 (136 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/SE/regtest-3-2
H2_check.inp -0.037115662799135 OK ( 0.03 sec)
O2.inp -23.350344185743431 OK ( 1.16 sec)
H2O-3.inp -23.374149178307661 OK ( 4.68 sec)
N3-rp_colvar.inp -270.215634431173498 OK ( 3.19 sec)
Periclase.inp -44.998481897029251 OK ( 1.71 sec)
Periclase_2.inp -42.823082174452338 OK ( 3.47 sec)
H2O-MNDO-KDSOd.inp -351.37908064005421 OK ( 1.64 sec)
LM-KSDO.inp -5270.28169316254935 OK ( 2.04 sec)
LM-KSDO-D.inp -5270.37710158088612 OK ( 3.13 sec)
SiO2.inp -2190.75485565687177 OK ( 3.33 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/SE/regtest-3-2 (124 of 270) done in 64.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/SE/regtest (137 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-ps-implicit-1-2
Ar_mixed_periodic_planar.inp -21.07466877797682 OK ( 1.80 sec)
Ar_mixed_periodic_cuboidal.inp -21.07467013672598 OK ( 1.80 sec)
Ar_mixed_periodic_cylindrical.inp -21.07466822209147 OK ( 2.24 sec)
Ar_mixed_periodic_cylindrical_yaa_zaa.inp -21.07438626230289 OK ( 0.47 sec)
Ar_neumann.inp -21.07453252008573 OK ( 2.76 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-ps-implicit-1-2 (131 of 270) done in 28.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-dm-ls-scf-1 (138 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-gpw-7
si8_pmix_otdiag.inp -30.94979216400331 OK ( 0.93 sec)
si8_broy_kry.inp -31.06534449803335 OK ( 1.89 sec)
si8_broy_kry_r.inp -31.06537126808053 OK ( 3.56 sec)
H2O-meta-mindisp.inp -0.171442928645E+02 OK ( 1.48 sec)
H2O-meta-mindisp2.inp -0.171500041401E+02 OK ( 1.77 sec)
si8_broy_lsd.inp -31.14863007679909 OK ( 1.29 sec)
md-01.inp -0.116386167908E+01 OK ( 1.51 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-gpw-7 (128 of 270) done in 38.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-admm-dm (139 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-double-hybrid-2
H2O_B2GPPLYP.inp -76.279036985507744 OK ( 2.35 sec)
H2O_DSD-BLYP.inp -76.311305833142157 OK ( 2.29 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-double-hybrid-2 (136 of 270) done in 13.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-md-extrap (140 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-dm-ls-scf-3
H2O-32-dftb-ls-7.inp -65.156508767453715 OK ( 0.23 sec)
H2O-32-dftb-ls-8.inp -65.156509052448342 OK ( 0.22 sec)
H2O-32-dftb-trs4-dyn.inp -32.574186126112373 OK ( 0.16 sec)
H2_curvy-1.inp -27.808687287776738 OK ( 0.53 sec)
H2_curvy-2.inp -27.808687287776738 OK ( 1.33 sec)
H2_curvy-3.inp -27.808687287776738 OK ( 0.71 sec)
H2O-chebyshev-01.inp -32.574187281046818 OK ( 0.73 sec)
H2O-ewindow-01.inp -17.178459065026118 OK ( 2.50 sec)
H2O-dft-ecube.inp -51.496123149380850 OK ( 1.80 sec)
H2O-dipole.inp 0.48621123 OK ( 1.06 sec)
H2O-restart-write.inp -51.496123149380836 OK ( 0.92 sec)
H2O-restart-read.inp -51.496123418413561 OK ( 0.47 sec)
H2O-restart-read-curvy.inp -51.496124073690233 OK ( 0.64 sec)
H2O-curvy-prop.inp -17.163926787928453 OK ( 1.08 sec)
H2O-dftb-tc2-1.inp -65.156509348969877 OK ( 0.19 sec)
H2O-dftb-tc2-2.inp -65.156509348964875 OK ( 0.20 sec)
ch4_DIIS-TRS4.inp -7.995026750654183 OK ( 0.31 sec)
cho_DIIS-TRS4.inp -22.137028020221500 OK ( 0.50 sec)
C_TRS4.inp -5.308719436302476 OK ( 1.77 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-dm-ls-scf-3 (121 of 270) done in 83.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-double-hybrid-3 (141 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-ot-2
N3-1.inp -29.59821176167740 OK ( 0.17 sec)
N3-2.inp -29.65932125326030 OK ( 0.61 sec)
N3-3.inp -29.49104040641626 OK ( 0.79 sec)
N3-4.inp -29.21393266858599 OK ( 0.75 sec)
N3-5.inp -29.50636857432748 OK ( 1.27 sec)
N3-6.inp -29.47155900748909 OK ( 0.77 sec)
N3-7.inp -29.34245996480448 OK ( 0.75 sec)
N3-8.inp -27.49588880552315 OK ( 0.51 sec)
N3-9.inp -29.51855473620943 OK ( 0.45 sec)
N3-10.inp -29.76885496566739 OK ( 0.35 sec)
H2O-sic-ad-1.inp -16.09479367271418 OK ( 0.20 sec)
H2O-sic-ad-2.inp -16.19211475613395 OK ( 0.28 sec)
H-1.inp -0.48747822927139 OK ( 0.21 sec)
H-2.inp -0.48747588716603 OK ( 0.14 sec)
H2O-1.inp -15.42239209735924 OK ( 0.15 sec)
H2O.inp -17.16150637179414 OK ( 0.52 sec)
H2O-dist-1.inp -34.28553811389402 OK ( 0.19 sec)
H2O-dist-2.inp -34.28553811389402 OK ( 0.25 sec)
H2O-dist-3.inp -34.28553811389402 OK ( 0.23 sec)
H2O-dist-4.inp -34.28553811389403 OK ( 0.23 sec)
H2O-dist-8.inp -33.47012389901271 OK ( 0.12 sec)
H2_trip.inp -0.71619563505474 OK ( 0.29 sec)
C-sic-1.inp -5.25260234791283 OK ( 0.67 sec)
C-sic-2.inp -5.28420620593523 OK ( 0.42 sec)
C_ot.inp -5.33746454516260 OK ( 0.21 sec)
C_fermi.inp -5.34109284627950 OK ( 0.20 sec)
Al_fermi.inp -8.17296838739046 OK ( 0.70 sec)
H2O-plan-2.inp - OK ( 0.67 sec)
H2O-plan-3.inp - OK ( 1.92 sec)
H2O-broy.inp -15.92280592863552 OK ( 0.26 sec)
H2O-dist-17.inp -33.47012389901271 OK ( 0.12 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-ot-2 (115 of 270) done in 122.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-ps-implicit-2-3 (142 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-sparsity
Ar-ref-1.inp -41.93881704587653 OK ( 0.54 sec)
Ar-ref-2.inp -42.09263109461507 OK ( 0.71 sec)
Ar-ref-3.inp -42.11488990470005 OK ( 2.67 sec)
Ar-ref-4.inp -42.28547136845742 OK ( 3.29 sec)
Ar-ref-5.inp -42.11488990470011 OK ( 1.83 sec)
Ar-ref-6.inp -42.28547136845742 OK ( 2.01 sec)
Ar-ref-7.inp -42.28547136845744 OK ( 1.98 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-sparsity (134 of 270) done in 39.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-gpw-2-2 (143 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/Fist/regtest-1-4
multipole_dip_qu.dbg_f.inp 0.045112539846754 OK ( 0.32 sec)
multipole_dip_qu.dbg_f_real.inp 0.045112873818484 OK ( 1.48 sec)
multipole_dip_qu.dbg_f_rec.inp -2.068221929106130 OK ( 0.69 sec)
multipole_dipole.dbg_f.inp -0.386352316921446 OK ( 0.54 sec)
multipole_dipole.dbg_f_real.inp -0.386351982869725 OK ( 0.72 sec)
multipole_dipole.dbg_f_rec.inp -0.387546869345776 OK ( 1.03 sec)
multipole_quadrupole.dbg_f.inp -0.964925621204285 OK ( 0.60 sec)
multipole_quadrupole.dbg_f_real.inp -0.964925621217139 OK ( 1.72 sec)
multipole_quadrupole.dbg_f_rec.inp -1.026475285621643 OK ( 1.03 sec)
deca_ala_avg2.inp -0.104640393141E+01 OK ( 0.32 sec)
deca_ala_noavg.inp -0.103615090453E+01 OK ( 0.15 sec)
multipole_ch_dip.dbg_st.inp 0.000000013969 OK ( 0.69 sec)
multipole_ch_dip_qu.dbg_st.inp 0.000000036255 OK ( 0.37 sec)
multipole_ch_qu.dbg_st.inp 0.000000051375 OK ( 0.41 sec)
multipole_charge.dbg_st.inp 0.000000001737 OK ( 0.13 sec)
multipole_dip_qu.dbg_st.inp 0.000000032581 OK ( 0.37 sec)
multipole_dipole.dbg_st.inp 0.000000010656 OK ( 0.79 sec)
multipole_quadrupole.dbg_st.inp 0.000000057910 OK ( 0.73 sec)
water_charge_no_array.inp -0.396436748361E-03 OK ( 1.31 sec)
water_charge_array.inp -0.396436748361E-03 OK ( 1.11 sec)
water_charge_no_array_ewald.inp -0.396497432807E-03 OK ( 0.90 sec)
water_charge_array_ewald.inp -0.396497432807E-03 OK ( 1.00 sec)
water_charge_no_array_pme.inp -0.396436685102E-03 OK ( 1.14 sec)
water_charge_array_pme.inp -0.396436685102E-03 OK ( 1.04 sec)
argon_atprop.inp -0.211229963864E+00 OK ( 0.72 sec)
water_atprop_spme.inp 0.374760458659E-02 OK ( 1.28 sec)
water_atprop_pme.inp 0.375555760821E-02 OK ( 1.91 sec)
water_atprop_ewald.inp 0.375664704477E-02 OK ( 0.89 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/Fist/regtest-1-4 (117 of 270) done in 118.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-epr-1 (144 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-admm-2
CH3-BP-CAUCHY_SUBSPACE.inp -7.36936246287983 OK ( 2.10 sec)
CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp -7.40082080371468 OK ( 2.13 sec)
CH3-BP-CAUCHY.inp -7.36936246287982 OK ( 1.93 sec)
CH3-BP-CAUCHY_OT_OFF.inp -7.40082080371468 OK ( 2.06 sec)
CH4-BP-MO_DIAG.inp -8.07859057522770 OK ( 1.43 sec)
CH4-BP-MO_NO_DIAG.inp -8.07859057522771 OK ( 1.45 sec)
CH4-BP-NONE.inp -8.07630758920455 OK ( 1.30 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-admm-2 (135 of 270) done in 38.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/Fist/regtest-4 (145 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-double-hybrid-3
H2O_B2PLYP_D3.inp -76.294950523319613 OK ( 2.23 sec)
CH3_B2PLYP_allelec.inp -39.834792818663722 OK ( 3.86 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-double-hybrid-3 (141 of 270) done in 14.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/Fist/regtest-3 (146 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-nmr-4
he-gapw-1.inp 0.100307E+03 OK ( 0.34 sec)
h2o-gapw-1.inp 0.458302E+03 OK ( 1.22 sec)
ch4-gapw-1.inp 0.332896E+03 OK ( 1.07 sec)
o2-gapw-uks-1.inp 0.754447E+03 OK ( 3.27 sec)
he-gapw-no-soft-1.inp 0.807283E-06 OK ( 0.40 sec)
c2h2_list-1.inp 0.287926E+03 OK ( 1.53 sec)
no_list-1.inp 0.105750E+04 OK ( 2.88 sec)
h2o-no2-selected-states-1.inp 0.459111E+03 OK ( 2.13 sec)
h2o-no2-selected-states-2.inp 0.312536E+03 OK ( 3.40 sec)
w2_3-selected-states-1.inp 0.364087E+03 OK ( 1.28 sec)
w2_3-selected-states-2.inp 0.169809E+04 OK ( 0.54 sec)
ch4-gapw-restart-1.inp 0.332896E+03 OK ( 1.07 sec)
o2-gapw-uks-restart-1.inp 0.754538E+03 OK ( 2.84 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-nmr-4 (127 of 270) done in 68.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-rma (147 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/Fist/regtest-7-2
UO2-2x2x2-coord-scaled-2.inp -77.461096482420388 OK ( 0.11 sec)
UO2-2x2x2-coord-scaled-3.inp -77.461096482424267 OK ( 0.12 sec)
UO2-2x2x2-binary_restart-1.inp -77.451036391549152 OK ( 0.26 sec)
UO2-2x2x2-binary_restart-2.inp -77.426819124310725 OK ( 0.21 sec)
UO2-2x2x2-binary_restart-3.inp -77.401272663672344 OK ( 0.30 sec)
UO2-2x2x2-binary_restart-4.inp -77.384190547741852 OK ( 0.25 sec)
UO2-2x2x2-binary_restart-cs-1.inp -118.496049328333356 OK ( 0.29 sec)
UO2-2x2x2-binary_restart-cs-2.inp -118.466826928839794 OK ( 0.34 sec)
UO2-2x2x2-binary_restart-cs-3.inp -118.436664461699564 OK ( 0.28 sec)
UO2-2x2x2-binary_restart-cs-4.inp -118.419916184935090 OK ( 0.28 sec)
UO2-2x2x2-binary_restart-scaled-1.inp -77.451036422535822 OK ( 0.21 sec)
UO2-2x2x2-binary_restart-scaled-2.inp -77.426818554410204 OK ( 0.22 sec)
UO2-2x2x2-binary_restart-scaled-3.inp -77.401271299843870 OK ( 0.24 sec)
UO2-2x2x2-binary_restart-scaled-4.inp -77.384189078997920 OK ( 0.22 sec)
UO2-2x2x2-binary_restart-cs-scaled-1.inp -118.496049653055763 OK ( 0.27 sec)
UO2-2x2x2-binary_restart-cs-scaled-2.inp -118.466826735735651 OK ( 0.25 sec)
UO2-2x2x2-binary_restart-cs-scaled-3.inp -118.436663515106147 OK ( 0.31 sec)
UO2-2x2x2-binary_restart-cs-scaled-4.inp -118.419914424522659 OK ( 0.32 sec)
UO2-switch2binary_restart-1.inp -77.426302152735005 OK ( 0.31 sec)
UO2-switch2binary_restart-2.inp -77.379440574248022 OK ( 0.39 sec)
UO2-switch2binary_restart-3.inp -77.372160495540030 OK ( 0.30 sec)
UO2-2x2x2-binary_restart-cs-5.inp -118.421184081165165 OK ( 0.36 sec)
UO2-2x2x2-binary_restart-cs-6.inp -118.437600884522851 OK ( 0.25 sec)
UO2-2x2x2-binary_restart-cs-7.inp -118.436969933674504 OK ( 0.61 sec)
UO2-2x2x2-binary_restart-cs-8.inp -118.440297880713842 OK ( 0.60 sec)
UO2-2x2x2-non-harm-cs.inp -118.471207246616927 OK ( 0.51 sec)
UO2-2x2x2-genpot_units.inp -77.461096432231315 OK ( 0.24 sec)
UO2-2x2x2-binary_restart-npt-nve-1.inp -77.447361627232851 OK ( 0.21 sec)
UO2-2x2x2-binary_restart-npt-nve-2.inp -77.423550550309429 OK ( 0.31 sec)
UO2-2x2x2-binary_restart-npt-nve-cs-1.inp -118.496676418722217 OK ( 0.30 sec)
UO2-2x2x2-binary_restart-npt-nve-cs-2.inp -118.468200950219881 OK ( 0.57 sec)
UO2-2x2x2-binary_restart-nve-npt-1.inp -77.451043466455388 OK ( 0.22 sec)
UO2-2x2x2-binary_restart-nve-npt-2.inp -77.422933585101404 OK ( 0.47 sec)
UO2-2x2x2-binary_restart-nve-npt-cs-1.inp -118.508379553618283 OK ( 0.32 sec)
UO2-2x2x2-binary_restart-nve-npt-cs-2.inp -118.506726020459979 OK ( 0.62 sec)
UO2-2x2x2-cascade-1.inp -77.223324647988591 OK ( 1.53 sec)
UO2-2x2x2-nocs2cs-nve-1.inp -77.451043466455403 OK ( 0.20 sec)
UO2-2x2x2-nocs2cs-nve-2.inp -118.461799043114695 OK ( 0.25 sec)
UO2-2x2x2-nocs2cs-nve-3.inp -77.400354384089709 OK ( 0.21 sec)
UO2-2x2x2-nocs2cs-nvt-1.inp -77.451036391549152 OK ( 0.21 sec)
UO2-2x2x2-nocs2cs-nvt-2.inp -118.463066793266307 OK ( 0.27 sec)
UO2-2x2x2-nocs2cs-nvt-3.inp -77.402157165972923 OK ( 0.28 sec)
UO2-2x2x2-nocs2cs-npt-1.inp -77.447361627232851 OK ( 0.21 sec)
UO2-2x2x2-nocs2cs-npt-2.inp -118.468476040377311 OK ( 0.29 sec)
UO2-2x2x2-nocs2cs-npt-3.inp -77.400614122543715 OK ( 0.20 sec)
UO2-2x2x2-nocs2cs-nvt2nve-1.inp -77.451036391549152 OK ( 0.23 sec)
UO2-2x2x2-nocs2cs-nvt2nve-2.inp -118.463067373915578 OK ( 0.25 sec)
UO2-2x2x2-nocs2cs-nvt2nve-3.inp -77.402162598499231 OK ( 0.22 sec)
UO2-2x2x2-geo_opt-bfgs.inp -77.448416774070836 OK ( 0.27 sec)
UO2-2x2x2-geo_opt-cg.inp -77.448416774068122 OK ( 0.16 sec)
UO2-2x2x2-geo_opt-lbfgs.inp -77.448416774070907 OK ( 0.15 sec)
UO2-2x2x2-cs-geo_opt-bfgs.inp -118.530158827853427 OK ( 0.88 sec)
UO2-2x2x2-cs-geo_opt-cg.inp -118.530158827852347 OK ( 0.15 sec)
UO2-2x2x2-cs-geo_opt-lbfgs.inp -118.530158827855274 OK ( 0.12 sec)
UO2-4x4x4-fixd.inp -619.588154772259145 OK ( 0.34 sec)
UO2-4x4x4-cs-fixd.inp 0.008410 OK ( 0.38 sec)
UO2-4x4x4-cs-fixd-restart.inp 0.017655 OK ( 0.41 sec)
UO2-4x4x4-cs-fixd-nvt.inp 0.041076 OK ( 0.49 sec)
UO2-4x4x4-cs-fixd-npt.inp 0.045987 OK ( 0.36 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/Fist/regtest-7-2 (99 of 270) done in 208.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-hybrid-3 (148 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-ps-implicit-2-3
H2O_mixed_periodic_cuboidal.inp -17.23631232134919 OK ( 5.95 sec)
H2O_mixed_periodic_cylindrical.inp -17.32193400042429 OK ( 2.59 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-ps-implicit-2-3 (142 of 270) done in 15.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/Fist/regtest-excl-R (149 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-admm-dm
CH3-BP-McWeeny.inp -7.36936245523586 OK ( 2.52 sec)
CH3-BP-NONE_DM.inp -7.36784986947980 OK ( 2.24 sec)
CH3-BP-NONE_DM_OT_OFF.inp -7.39804787149084 OK ( 2.11 sec)
CH4-BP-NONE_DM.inp -8.07630758920473 OK ( 1.38 sec)
CH4-BP-NONE_DM_OT_OFF.inp -8.07712135364831 OK ( 1.36 sec)
2H2O-BLOCKED-NONE_DM.inp -34.07703448826015 OK ( 1.30 sec)
H2+-BLOCKED-NONE_DM.inp -0.45795647554868 OK ( 1.60 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-admm-dm (139 of 270) done in 39.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QMMM/QS/regtest-3 (150 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/Fist/regtest-pol
H2O-dimer-dangchang.inp -0.707149464407E-02 OK ( 0.07 sec)
H2OandI-dangchang.inp -0.264972264736E+01 OK ( 2.40 sec)
deca_cg.inp -0.710872118265617 OK ( 0.10 sec)
deca_sc.inp -0.252779471272460 OK ( 0.11 sec)
ethanol_cg.inp -0.092377428773621 OK ( 0.03 sec)
ethanol_sc.inp -0.092377428770884 OK ( 0.05 sec)
nacl_cg.inp -160.303854183954854 OK ( 0.39 sec)
nacl_sc.inp -160.303854183863280 OK ( 0.58 sec)
quartz_cg.inp 0.110910625643E+02 OK ( 10.28 sec)
quartz_sc.inp 0.110910625668E+02 OK ( 10.27 sec)
flibe.inp -0.117512040363E+01 OK ( 0.12 sec)
fli_small1.inp 1.310083443876858 OK ( 0.04 sec)
fli_small2.inp -0.280532103030175 OK ( 0.04 sec)
fli_small3.inp -0.204261021617205 OK ( 0.04 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/Fist/regtest-pol (129 of 270) done in 75.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/Fist/regtest-excl-G (151 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-epr-1
NO2-EPR-1.inp -0.132418E-02 OK ( 3.23 sec)
NO2-EPR-2.inp -0.173887E-02 OK ( 4.92 sec)
NO2-EPR-3.inp -0.140365E-02 OK ( 4.59 sec)
NO2-EPR-keys-1.inp -0.135663E-02 OK ( 3.54 sec)
H2Om.inp -75.90112324269101 OK ( 1.72 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-epr-1 (144 of 270) done in 38.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/ATOM/regtest-2 (152 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-dft-vdw-corr-2
dftd3_t4.inp -0.02290735609940 OK ( 0.53 sec)
dftd3_t5.inp -0.00012095226817 OK ( 0.64 sec)
dftd3_t6.inp -84.2986351038 OK ( 1.04 sec)
dftd3_t7.inp -84.2986244998 OK ( 1.04 sec)
dftd3_t8.inp -0.00115782786021 OK ( 1.53 sec)
dftd3_t9.inp -0.00115772641844 OK ( 0.65 sec)
dftd3_t10.inp -0.00117296325816 OK ( 0.62 sec)
dftd3_t11.inp -84.2986400085 OK ( 1.11 sec)
dftd3_t12.inp -0.00117296325816 OK ( 0.67 sec)
dftd3_t13.inp -0.00045037056834 OK ( 0.25 sec)
dftd3_t14.inp -0.00022349123009 OK ( 0.23 sec)
dftd3_t15.inp -0.00022349123009 OK ( 0.26 sec)
argon-vdW-DF1.inp -85.04054534692301 OK ( 0.44 sec)
argon-vdW-DF2.inp -85.20254545255042 OK ( 0.46 sec)
argon-vdW-DF-cx.inp -84.54205188165945 OK ( 0.50 sec)
argon-vdW-DF1-C09.inp -84.50117957603456 OK ( 0.57 sec)
argon-vdW-DF-optB88.inp -84.83650261177560 OK ( 0.64 sec)
argon-vdW-DF-optPBE.inp -84.83934531956031 OK ( 0.72 sec)
argon-vdW-DF2-b86r.inp -84.62927314676058 OK ( 0.45 sec)
argon-vdW-DF-cx0p.inp -42.30331559084036 OK ( 4.06 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-dft-vdw-corr-2 (133 of 270) done in 88.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-lrigpw (153 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-hybrid-3
CH3-hybrid-HSE06-lsd.inp -39.78495160223339 OK ( 1.55 sec)
H2O-hybrid-b3lyp_shortcut.inp -76.37338940401862 OK ( 1.03 sec)
H2O-hybrid-pbe0_shortcut.inp -76.31995335312679 OK ( 1.04 sec)
Li-hybrid-rcam-b3lyp.inp -7.44607732702200 OK ( 2.31 sec)
Ne-hybrid-rcam-b3lyp.inp -128.87260245468627 OK ( 0.90 sec)
Li-hybrid-MCY3.inp -7.46323602712957 OK ( 3.41 sec)
Ne-hybrid-MCY3.inp -128.86159937474932 OK ( 1.57 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-hybrid-3 (148 of 270) done in 42.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-lrigpw-2 (154 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-dm-ls-scf-1
H2-big-1.inp -27.808422055039298 OK ( 0.43 sec)
H2-big-2.inp -27.808422055526414 OK ( 0.30 sec)
H2-big-3.inp -27.808586398678521 OK ( 0.36 sec)
H2-big-4.inp -27.808505168773539 OK ( 0.40 sec)
H2-big-5.inp -18.233645147453323 OK ( 0.17 sec)
H2-big-6.inp -18.233645147453323 OK ( 0.16 sec)
H2-big-7.inp -27.808422055039298 OK ( 0.57 sec)
H2-big-8.inp -27.808422055039298 OK ( 0.67 sec)
H2-big-9.inp -27.808395635729621 OK ( 0.41 sec)
H2-big-10.inp -27.861568826517345 OK ( 1.37 sec)
H2-big-11.inp -27.861590714462825 OK ( 2.68 sec)
H2-big-12.inp -27.808422055039298 OK ( 0.38 sec)
H2O-32-se-ls-2.inp -91.844809918068393 OK ( 0.67 sec)
H2-big-nimages.inp -27.808422055039291 OK ( 0.37 sec)
H2O-32-dftb-ls-2.inp -32.574187281046818 OK ( 0.22 sec)
H2O-32-dftb-ls-2-2.inp -32.566467816537354 OK ( 0.51 sec)
H2O-32-dftb-ls-3.inp -65.156508566365289 OK ( 0.19 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-dm-ls-scf-1 (138 of 270) done in 72.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-admm-3 (155 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-gpw-2-2
H2O-meta_kinds.inp -17.16166674842981 OK ( 1.35 sec)
H2O-meta.inp -17.16168353866058 OK ( 1.50 sec)
H2O-meta_res0.inp -17.16173774136885 OK ( 0.65 sec)
H2O-meta_res1.inp -17.16200759021137 OK ( 0.42 sec)
H2O-meta_res2.inp -17.16019189141382 OK ( 0.92 sec)
H2O-meta_res3.inp -17.16211383662716 OK ( 0.89 sec)
H2O-tpss.inp -34.47564039700801 OK ( 0.51 sec)
H2O-tpss_new.inp -34.47564039700802 OK ( 0.51 sec)
farming.inp - OK ( 1.01 sec)
H2O-meta_coord.inp -0.171568202245E+02 OK ( 1.64 sec)
H2O-meta_coord_1.inp -0.171612333222E+02 OK ( 1.02 sec)
H2O-meta_coord_2.inp -0.171568200698E+02 OK ( 0.89 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-gpw-2-2 (143 of 270) done in 58.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-cdft-3 (156 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-rma
H2O-32-dftb-ls-2_mult.inp -32.563908850166172 OK ( 0.23 sec)
H2O-32-dftb-ls-2.inp -32.563908850166172 OK ( 0.20 sec)
H2O-OT-ASPC-1.inp -17.13993294752109 WRONG RESULT TEST 1
H2O-OT-ASPC-1_clusters.inp -17.13993294752100 WRONG RESULT TEST 1
H2-big-nimages.inp -27.808422055039291 OK ( 0.41 sec)
H2-big-nimages_clusters.inp -27.808422055039308 OK ( 0.42 sec)
H2O_grad_gpw.inp -17.082584774424276 OK ( 6.78 sec)
OH-H2O-bsse.inp -0.112213 OK ( 2.49 sec)
H2O-6.inp -17.14603641519600 WRONG RESULT TEST 1
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-rma (147 of 270) done in 51.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-gw-cubic (157 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-md-extrap
extrap-1.inp -34.29743922021450 OK ( 0.47 sec)
extrap-2.inp -34.29743946995754 OK ( 0.55 sec)
extrap-3.inp -34.29743946992063 OK ( 0.53 sec)
extrap-4.inp -23.96818303009791 OK ( 0.45 sec)
extrap-5.inp -34.29743946992156 OK ( 0.47 sec)
extrap-6.inp -34.29743970376126 OK ( 0.45 sec)
extrap-7.inp -24.76638357918362 OK ( 0.58 sec)
extrap-8.inp -34.29743792262839 OK ( 0.41 sec)
extrap-9.inp -34.29743942804824 OK ( 0.60 sec)
extrap-10.inp -34.29743946992276 OK ( 0.53 sec)
extrap-1-far.inp -34.03789069166149 OK ( 0.48 sec)
extrap-2-far.inp -34.03789067208672 OK ( 0.45 sec)
extrap-3-far.inp -34.03789067213835 OK ( 0.47 sec)
extrap-4-far.inp -34.03789067214869 OK ( 0.47 sec)
extrap-5-far.inp -34.03789067213826 OK ( 0.46 sec)
extrap-6-far.inp -34.03789055570338 OK ( 0.45 sec)
extrap-7-far.inp -34.03789064672608 OK ( 0.59 sec)
extrap-8-far.inp -34.03789067213751 OK ( 0.48 sec)
extrap-9-far.inp -34.03789088339535 OK ( 0.61 sec)
extrap-10-far.inp -34.03789067213827 OK ( 0.46 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-md-extrap (140 of 270) done in 84.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-double-hybrid-1 (158 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/SE/regtest-2-1
H2O-MNDO.inp -351.41062851273358 OK ( 0.05 sec)
c2h4.inp -311.78373390456750 OK ( 0.06 sec)
ch2o.inp -475.58698781898659 OK ( 0.12 sec)
ch4.inp -180.05471494670979 OK ( 0.08 sec)
ch4-restart.inp -180.05471494670982 OK ( 0.05 sec)
h2o.inp -348.56201315272011 OK ( 0.22 sec)
h2o_lsd.inp -348.56201315083570 OK ( 0.27 sec)
h2op.inp -325.35457974557704 OK ( 0.09 sec)
hcn.inp -346.49686119222849 OK ( 0.07 sec)
hf.inp -499.98506659307861 OK ( 0.21 sec)
nh4.inp -256.98965446201572 OK ( 0.11 sec)
st.inp -2068.33296097919174 OK ( 0.45 sec)
ch4-ot.inp -180.05385433112971 OK ( 0.20 sec)
h2o_lsd-ot.inp -348.56201309940354 OK ( 3.82 sec)
O-ROKS.inp -316.09951999999998 OK ( 0.04 sec)
O2-ROKS.inp -641.56947944509795 OK ( 0.34 sec)
NO2-ROKS.inp -746.41195758854064 OK ( 0.28 sec)
hf_z.inp -499.28113628477763 OK ( 0.28 sec)
h2o_meta.inp -0.127588615393E+02 OK ( 2.62 sec)
H2O-PDDG.inp -327.87747718063770 OK ( 0.07 sec)
b2h6_pm6.inp -191.26932146375458 OK ( 0.20 sec)
ch2o_pm6.inp -440.23051289700760 OK ( 0.23 sec)
hcn_pm6.inp -314.52868313880816 OK ( 0.19 sec)
md.inp -233.396761017518884 OK ( 0.66 sec)
O2-ROKS-PM6.inp -580.14588779285600 OK ( 0.41 sec)
hcl.inp -279.22122951626676 OK ( 2.67 sec)
hcl_ot.inp -279.22471953343398 OK ( 6.69 sec)
hcl_z.inp -279.21403016786417 OK ( 2.28 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/SE/regtest-2-1 (132 of 270) done in 123.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-mp2-4 (159 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-double-hybrid-1
H2O_B2PLYP_GPW.inp -17.155346236277410 OK ( 2.82 sec)
H2O_B2PLYP.inp -76.294872753304546 OK ( 2.17 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-double-hybrid-1 (158 of 270) done in 14.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-sym-3 (160 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/Fist/regtest-6
NaCl_fe.inp 0.127003379061E+01 OK ( 0.43 sec)
water_3_ddist.inp 0.124331490580E-01 OK ( 0.37 sec)
JAC_distr.inp -0.123353543684E+03 OK ( 4.49 sec)
H2O-32_PME_distr.inp -0.611544181350E+00 OK ( 0.20 sec)
cf_genpot.inp -0.437747928494E+00 OK ( 0.07 sec)
Si_tersoff_rcut.inp -0.441068723056E+01 OK ( 0.34 sec)
Si_tersoff.inp -0.441068723056E+01 OK ( 0.28 sec)
Si_tersoff_2.inp -0.168775130786E+01 OK ( 2.27 sec)
Si_tersoff_3.inp -0.759727944846E+01 OK ( 0.32 sec)
C_tersoff.inp -0.971545611681E+02 OK ( 0.15 sec)
SiH_tersoff.inp -0.343343965527E+01 OK ( 0.09 sec)
ethene_colv1_g.inp 0.646562668092E-02 OK ( 0.41 sec)
ethene_colv2_g.inp 0.176743868470E-01 OK ( 0.44 sec)
nh3-meta-1_g.inp 0.110355972496E+00 OK ( 0.47 sec)
water_3_ddist_g.inp 0.124331490580E-01 OK ( 0.32 sec)
water_3_dist_g.inp -0.146090953012E-03 OK ( 0.32 sec)
water_3_dist_centers.inp 0.123695356882E-03 OK ( 0.36 sec)
water_3_dist_centers2.inp 0.111776817045E-02 OK ( 0.36 sec)
water_3_dist_centers3.inp 0.396688628991E-02 OK ( 0.37 sec)
cubane_15.inp 0.1143720633 OK ( 0.18 sec)
cubane_0.inp 0.1143720633 OK ( 0.20 sec)
cf_genpot_debug.inp - OK ( 0.10 sec)
uo2_buckmorse_nve.inp -0.507683890563E+02 OK ( 0.48 sec)
water_3_dist_xyz.inp 0.367836190353E-03 OK ( 0.35 sec)
argon_ext.inp 0.184419373617E-01 OK ( 0.40 sec)
extern_pot-test-01.inp -0.237349831229E+01 OK ( 0.08 sec)
extern_pot-test-02.inp -0.237349831229E+01 OK ( 0.07 sec)
extern_pot-test-03.inp -0.237349831229E+01 OK ( 0.07 sec)
siepmann_sprik_top.inp -0.138487875314E-01 OK ( 0.20 sec)
siepmann_sprik_fcc.inp -0.561022623398E-02 OK ( 0.19 sec)
siepmann_sprik_OH.inp -0.757395723666E-01 OK ( 0.17 sec)
siepmann_sprik_H3O.inp -0.559829150856E-01 OK ( 0.16 sec)
siepmann_sprik_O.inp -0.576203680700E-01 OK ( 0.16 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/Fist/regtest-6 (130 of 270) done in 133.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-gpw-6-4 (161 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-lrigpw-2
2H2O_dpa_1.inp -34.38599560649581 OK ( 2.33 sec)
2H2O_dpa_2.inp -34.38594664272489 OK ( 2.25 sec)
2H2O_dpa_3.inp -34.38555826188792 OK ( 2.45 sec)
2H2O_dpa_4.inp -34.32111673394336 OK ( 2.14 sec)
2H2O_dpa_5.inp -34.38555827931943 OK ( 3.31 sec)
2H2O_dpa_6.inp -34.32111677224905 OK ( 3.08 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-lrigpw-2 (154 of 270) done in 41.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/LIBTEST (162 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-mp2-4
H2O_NO_HFX.inp -17.291361075981477 WRONG RESULT TEST 11
H2O_ADMM_MP2.inp -17.098151921326320 OK ( 4.64 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-mp2-4 (159 of 270) done in 16.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/LIBTEST/libvori (163 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-admm-3
CH4-BP-NONE_OT_OFF.inp -8.07712136198522 OK ( 1.44 sec)
CH4-BP-CAUCHY_SUBSPACE.inp -8.07859057522770 OK ( 1.49 sec)
CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp -8.07921185105879 OK ( 1.61 sec)
CH4-BP-CAUCHY.inp -8.07859057522770 OK ( 1.44 sec)
CH4-BP-CAUCHY_OT_OFF.inp -8.07921185105880 OK ( 1.59 sec)
H2+-BLOCKED-PURIFY-OFF.inp -0.45795647554868 OK ( 1.73 sec)
H2+-BLOCKED-PURIFY-FULL.inp -0.49529003716956 OK ( 1.72 sec)
admm_dbcsr_thread_dist.inp -217.92590113460403 WRONG RESULT TEST 1
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-admm-3 (155 of 270) done in 47.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/LIBTEST/libbqb (164 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/LIBTEST/libvori
test_01.inp - OK ( 3.18 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/LIBTEST/libvori (163 of 270) done in 7.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/Fist/regtest-5-vib (165 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-lrigpw
H2He_tz2p_lri.inp -3.85505731290625 OK ( 1.78 sec)
H2_tz2p_lri_diag.inp -1.05776908392452 OK ( 0.73 sec)
H2_tz2p_lri_ot.inp -1.10263848158369 OK ( 0.68 sec)
O2_opt_lribas.inp 0.0001055025 OK ( 0.73 sec)
O2_opt_lribas_contract.inp 0.0107132670 OK ( 0.77 sec)
O2_debug_ints.inp - OK ( 0.67 sec)
H2O_lri_stress.inp -17.14960221355972 OK ( 0.60 sec)
H2O_lri_inv_autoselect.inp -17.14529622380645 OK ( 0.36 sec)
H2O_lri_shg.inp -10.25090613732624 OK ( 0.46 sec)
H2O_lri_molopt.inp -17.16068966059123 OK ( 2.40 sec)
H2O_lri_ppl.inp 0.00096169 OK ( 1.91 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-lrigpw (153 of 270) done in 54.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-hfx-stress (166 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QMMM/QS/regtest-3
C4H10-qmmm-gauss-0.inp -27.99541166137154 OK ( 0.24 sec)
C4H10-qmmm-gauss-1.inp -27.99615935897852 OK ( 0.20 sec)
C4H10-qmmm-gauss-2.inp -14.5644203760 OK ( 0.28 sec)
C4H10-qmmm-gauss-3.inp -16.28646466174847 OK ( 0.54 sec)
C4H10-qmmm-gauss-4.inp -14.20640099563046 OK ( 0.55 sec)
C4H10-qmmm-gauss-5.inp -14.20640099563058 OK ( 0.56 sec)
C4H10-qmmm-gauss-6.inp -14.20640099563046 OK ( 0.57 sec)
C4H10-qmmm-gauss-7.inp -14.93841856837069 OK ( 0.52 sec)
C4H10-qmmm-gauss-9.inp -14.5593809076 OK ( 0.31 sec)
C4H10-qmmm-gauss-10.inp -58.7819435512 OK ( 0.34 sec)
C4H10-qmmm-gauss-11.inp -69.4186451942 OK ( 0.58 sec)
C11H24-qmmm-gauss-0.inp -27.4305594836 OK ( 0.61 sec)
sio2-qmmm-gauss-1.inp -487.25602648636425 OK ( 0.64 sec)
sio2-qmmm-gauss-2.inp -487.31898448595382 OK ( 0.59 sec)
sio2-qmmm-gauss-3.inp -488.02714102071303 OK ( 0.29 sec)
constr.inp -28.2314151411 OK ( 1.08 sec)
C4H10-qmmm-gauss-12.inp -14.20640099562964 OK ( 0.46 sec)
constr_hb_mm.inp -30.72831524249981 OK ( 0.74 sec)
constr_hb_qm.inp -30.55019251858397 OK ( 0.81 sec)
water_3_dist.inp -0.171314409828E+02 OK ( 0.46 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QMMM/QS/regtest-3 (150 of 270) done in 86.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-admm-1 (167 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/LIBTEST/libbqb
test_01.inp - OK ( 15.60 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/LIBTEST/libbqb (164 of 270) done in 20.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-sym-4 (168 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-gpw-6-4
c8_kerker_gapw.inp -42.05131513664185 OK ( 0.39 sec)
c8_broy.inp -43.77621008751611 OK ( 0.47 sec)
c8_broy_gop.inp -44.22132785401014 OK ( 0.82 sec)
c8_broy_gapw.inp -41.31719460954785 OK ( 0.69 sec)
c8_broy_gapw_gop.inp -41.82739236900768 OK ( 1.48 sec)
Ne_nlcc_md.inp -70.15254024270590 OK ( 1.43 sec)
c8_broy_elpa.inp -43.77621008751589 OK ( 0.53 sec)
Ne_GAPW_nlcc_md.inp -70.17028025545689 OK ( 1.32 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-gpw-6-4 (161 of 270) done in 38.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-sym-2 (169 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/ATOM/regtest-1
Ac.inp -24338.791030114004 OK ( 0.06 sec)
Ag.inp -5315.691187428856 OK ( 0.26 sec)
Al.inp -242.815232497786 OK ( 0.13 sec)
Am.inp -30427.792798441435 OK ( 0.21 sec)
Ar.inp -526.694446799817 OK ( 0.12 sec)
As.inp -2260.822276847676 OK ( 0.18 sec)
At.inp -21838.167125322678 OK ( 0.06 sec)
Au.inp -19017.203789898143 OK ( 0.08 sec)
Ba.inp -8135.267022793040 OK ( 0.08 sec)
Be.inp -12.028666750855 OK ( 0.04 sec)
Bi.inp -21538.492056252377 OK ( 0.26 sec)
B.inp -24.642996122822 OK ( 0.14 sec)
Bk.inp -29092.102935137100 OK ( 0.17 sec)
Br.inp -2573.230344502085 OK ( 0.06 sec)
Ca.inp -36.624348718726 OK ( 0.07 sec)
Cd.inp -4755.162250522530 OK ( 0.03 sec)
Ce.inp -7580.953295739565 OK ( 0.14 sec)
Cf.inp -32945.088998310595 OK ( 0.08 sec)
C.inp -37.800453482379 OK ( 0.13 sec)
Cl.inp -12.014421996940 OK ( 0.05 sec)
Cm.inp -32145.587504854946 OK ( 0.07 sec)
Co.inp -1380.064008932948 OK ( 0.12 sec)
Cr.inp -1048.280115347591 OK ( 0.12 sec)
Cs.inp -7783.852858866883 OK ( 0.17 sec)
Cu.inp -1660.947580362262 OK ( 0.19 sec)
Dy.inp -12424.359254432280 OK ( 0.14 sec)
Er.inp -13365.376348109576 OK ( 0.13 sec)
Es.inp -28975.418149043009 OK ( 0.04 sec)
Eu.inp -11038.900942216134 OK ( 0.14 sec)
Fe.inp -1269.185907354047 OK ( 0.04 sec)
F.inp -24.155930244393 OK ( 0.05 sec)
Fm.inp -31274.345815344750 OK ( 0.12 sec)
Fr.inp -24256.533496929831 OK ( 0.14 sec)
Ga.inp -141.305136524845 OK ( 0.05 sec)
Gd.inp -10382.687670791554 OK ( 0.08 sec)
Ge.inp -2076.605271023549 OK ( 0.20 sec)
He.inp -2.855160426154 OK ( 0.03 sec)
Hf.inp -14315.157855084748 OK ( 0.10 sec)
Hg.inp -18489.969415112228 OK ( 0.25 sec)
H.inp -0.457648648451 OK ( 0.04 sec)
Ho.inp -12061.463640656379 OK ( 0.14 sec)
I.inp -6277.337937891353 OK ( 0.04 sec)
In.inp -5742.002592064525 OK ( 0.15 sec)
Ir.inp -16809.392853649319 OK ( 0.23 sec)
K.inp -599.894767798057 OK ( 0.04 sec)
Kr.inp -1202.238539503377 OK ( 0.06 sec)
La.inp -8907.178393448110 OK ( 0.06 sec)
Li.inp -7.448964316275 OK ( 0.03 sec)
Lr.inp -33560.761446558688 OK ( 0.08 sec)
Lu.inp -13847.754838320001 OK ( 0.07 sec)
Md.inp -32034.920390459167 OK ( 0.16 sec)
Mg.inp -199.838235999811 OK ( 0.03 sec)
Mn.inp -1148.426745992359 OK ( 0.11 sec)
Mo.inp -7.280764062212 OK ( 0.05 sec)
Na.inp -162.164361900050 OK ( 0.27 sec)
Nb.inp -3788.706944734592 OK ( 0.07 sec)
Nd.inp -9285.360557295484 OK ( 0.22 sec)
Ne.inp -128.741292431383 OK ( 0.18 sec)
Ni.inp -1507.584369129010 OK ( 0.16 sec)
N.inp -54.324392743876 OK ( 0.08 sec)
No.inp -32781.062987847043 OK ( 0.07 sec)
Np.inp -26324.227023421921 OK ( 0.07 sec)
O.inp -74.916452218172 OK ( 0.06 sec)
Os.inp -16293.593739778866 OK ( 0.09 sec)
Pa.inp -25009.637645804331 OK ( 0.10 sec)
Pb.inp -19523.620036653592 OK ( 0.22 sec)
Pd.inp -4937.941493761922 OK ( 0.27 sec)
P.inp -341.025422074613 OK ( 0.27 sec)
Pm.inp -9651.249736044905 OK ( 0.13 sec)
Po.inp -20670.502303047528 OK ( 0.13 sec)
Pr.inp -8895.969300207913 OK ( 0.10 sec)
Pt.inp -16995.855824396458 OK ( 0.10 sec)
Pu.inp -27028.459891878847 OK ( 0.24 sec)
Ra.inp -14723.104398983791 OK ( 0.08 sec)
Rb.inp -2936.319637163681 OK ( 0.23 sec)
Re.inp -15779.783125021489 OK ( 0.10 sec)
Rh.inp -4682.991529519683 OK ( 0.05 sec)
Rn.inp -21819.776384259432 OK ( 0.19 sec)
Ru.inp -4438.882360361496 OK ( 0.12 sec)
Sb.inp -6310.230407621423 OK ( 0.15 sec)
Sc.inp -758.665287388328 OK ( 0.09 sec)
Se.inp -2401.120959563851 OK ( 0.15 sec)
Si.inp -289.360567005379 OK ( 0.12 sec)
S.inp -398.093297681922 OK ( 0.13 sec)
Sm.inp -10038.122558654817 OK ( 0.19 sec)
Sn.inp -6019.814831869669 OK ( 0.13 sec)
Sr.inp -3129.388218546488 OK ( 0.12 sec)
Ta.inp -14795.474901677417 OK ( 0.12 sec)
Tb.inp -11229.649115708393 OK ( 0.08 sec)
Tc.inp -4206.714144398887 OK ( 0.07 sec)
Te.inp -6614.277191170450 OK ( 0.17 sec)
Th.inp -24362.665311389999 OK ( 0.23 sec)
Ti.inp -849.069869775763 OK ( 0.15 sec)
Tl.inp -18964.980392422742 OK ( 0.07 sec)
Tm.inp -12943.673231341232 OK ( 0.19 sec)
U.inp -25598.130377186113 OK ( 0.24 sec)
V.inp -941.660675122609 OK ( 0.06 sec)
W.inp -15283.018032218448 OK ( 0.14 sec)
Xe.inp -5307.534782330844 OK ( 0.08 sec)
Yb.inp -13395.794054369191 OK ( 0.08 sec)
Y.inp -3333.557345854177 OK ( 0.07 sec)
Zn.inp -1699.535304184784 OK ( 0.04 sec)
Zr.inp -3536.662607697582 OK ( 0.10 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/ATOM/regtest-1 (90 of 270) done in 354.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-gapw-3 (170 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-hfx-stress
ch3-admm.inp -7.17220679425E+00 OK ( 4.70 sec)
ch3.inp 2.83902802158E+01 OK ( 2.60 sec)
ch4-admm.inp -7.10694667618E+00 OK ( 3.51 sec)
h2o.inp 1.26297506204E+01 OK ( 1.82 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-hfx-stress (166 of 270) done in 30.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-sym-5 (171 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-cdft-3
HeH-noconstraint.inp -3.01067446615106 OK ( 0.60 sec)
HeH-cdft-state-1.inp 0.048406444572 OK ( 0.83 sec)
HeH-cdft-state-2.inp 1.819391902442 OK ( 0.90 sec)
HeH-mixed-cdft-1.inp 509.054275706078 OK ( 0.25 sec)
HeH-mixed-cdft-2.inp 509.054275706077 OK ( 0.28 sec)
HeH-mixed-cdft-3.inp 544.950180206269 OK ( 0.28 sec)
HeH-mixed-cdft-11.inp 616.641603571483 OK ( 0.24 sec)
HeH-mixed-cdft-4.inp -2.432588089627034 OK ( 0.31 sec)
HeH-mixed-cdft-5.inp -2.432588089627034 OK ( 0.28 sec)
HeH-mixed-cdft-6.inp -2.438344396867392 OK ( 1.17 sec)
HeH-mixed-cdft-7.inp -2.438344396867395 OK ( 0.87 sec)
HeH-mixed-cdft-12.inp -2.84548287253466 OK ( 0.26 sec)
HeH-mixed-cdft-8.inp 509.054275706078 OK ( 0.36 sec)
HeH-mixed-cdft-9.inp -2.432588089627032 OK ( 0.31 sec)
HeH-mixed-cdft-10.inp -2.438344396867492 OK ( 1.09 sec)
HeH-mixed-cdft-13.inp -2.84548287253466 OK ( 0.27 sec)
HeH-mixed-cdft-14.inp -2.432588089627034 OK ( 0.42 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-cdft-3 (156 of 270) done in 76.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-ri-laplace-mp2 (172 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/Fist/regtest-3
silicon_cluster.inp -14.0002460043 OK ( 0.10 sec)
silicon_cluster_2.inp -0.141634971034E+02 OK ( 0.17 sec)
silicon_cluster_3.inp -14.5034022524 OK ( 0.10 sec)
silicon_cluster_4.inp -14.5520435455 OK ( 0.24 sec)
silicon_cluster_5.inp -14.5662767168 OK ( 0.11 sec)
silicon_cluster_6.inp -0.145636857875E+02 OK ( 0.15 sec)
al2o3.inp -0.281494799779E+03 OK ( 0.25 sec)
al2o3-res.inp -0.281518554272E+03 OK ( 0.71 sec)
nh3_4x6.inp -0.609069034682E+00 OK ( 0.19 sec)
nh3_4x6_npt.inp -0.612567635316E+00 OK ( 0.17 sec)
nh3_dist.inp -0.609068776607E+00 OK ( 0.18 sec)
nh3_dist_npt.inp -0.612567549413E+00 OK ( 0.20 sec)
cu_eam_0.inp 0.165412608009751 OK ( 0.18 sec)
cu_eam_1.inp -0.409714991820E+01 OK ( 0.17 sec)
cu_eam_2.inp -0.409677836585E+01 OK ( 0.18 sec)
cu_eam_3.inp -0.089118611086518 OK ( 1.90 sec)
NaCl.inp -0.754271873807E+02 OK ( 0.23 sec)
NaCl-H2O.inp -0.848001875280E+01 OK ( 0.16 sec)
water_2_TS.inp -0.0007023080 OK ( 1.28 sec)
water_2_TS_CG.inp -0.0034700359 OK ( 3.47 sec)
argon.inp -0.0001787063 OK ( 1.72 sec)
2d_pot.inp -0.3565460964 OK ( 0.19 sec)
ace_ala_nme.inp -0.1185300854 OK ( 0.34 sec)
ace_ala_nme-ambconn.inp -0.1185300850 OK ( 0.53 sec)
ace_ala_nme-amber.inp -0.1090707150 OK ( 0.08 sec)
agpt.inp -0.292077327941E+01 OK ( 0.54 sec)
flibe_nopol.inp 0.112600280917E-01 OK ( 0.11 sec)
fli_nopol_small1.inp 2.935980450547099 OK ( 0.04 sec)
fli_nopol_small2.inp 0.008731955712438 OK ( 0.04 sec)
fli_nopol_small3.inp 0.000003641354401 OK ( 0.06 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/Fist/regtest-3 (146 of 270) done in 129.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-sym-1 (173 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-gw-cubic
scGW0_H2O_PBE_default_values.inp 17.19 OK ( 2.14 sec)
evGW_H2O_PBE_default_values.inp 17.47 OK ( 2.23 sec)
G0W0_H2O_PBE_GAPW.inp 16.70 OK ( 2.35 sec)
G0W0_H2O_PBE0.inp 16.72 OK ( 2.84 sec)
G0W0_H2O_PBE0_30_pts.inp 15.61 OK ( 3.73 sec)
scGW0_and_evGW_H2O_PBE0_trunc_minimax.inp -17.108489005367669 OK ( 2.77 sec)
scGW0_H2O_PBE0_trunc_minimax_RI_HFX.inp -13.191093644230710 OK ( 2.61 sec)
G0W0_H2O_PBE_periodic.inp 16.47 OK ( 6.39 sec)
G0W0_OH_PBE.inp 11.80 OK ( 3.59 sec)
G0W0_kpoints_from_Gamma.inp 15.20 OK ( 1.03 sec)
G0W0_OH_PBE_svd.inp 11.80 OK ( 3.50 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-gw-cubic (157 of 270) done in 80.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-rpa-cubic-scaling (174 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/SE/regtest
H2O-MNDO.inp -351.41062851273358 OK ( 0.06 sec)
c2h4.inp -311.78373390456750 OK ( 0.07 sec)
ch2o.inp -475.58698781898789 OK ( 0.09 sec)
ch4.inp -180.05471494670979 OK ( 0.07 sec)
ch4-restart.inp -180.05471494670982 OK ( 0.04 sec)
h2o.inp -348.56201315272017 OK ( 0.19 sec)
h2o_lsd.inp -348.56201315083575 OK ( 0.33 sec)
h2op.inp -325.35457974557704 OK ( 0.08 sec)
hcn.inp -346.49686119222849 OK ( 0.07 sec)
hf.inp -499.98506659307861 OK ( 0.22 sec)
nh4.inp -256.98965446201584 OK ( 0.12 sec)
st.inp -2068.33296096060758 OK ( 0.46 sec)
ch4-ot.inp -180.05385433112971 OK ( 0.19 sec)
h2o_lsd-ot.inp -348.56201309940343 OK ( 3.32 sec)
O-ROKS.inp -316.09951999999998 OK ( 0.05 sec)
O2-ROKS.inp -641.56947944509807 OK ( 0.28 sec)
NO2-ROKS.inp -746.41195754911848 OK ( 0.25 sec)
c2h4_rm1.inp -306.76506723638977 OK ( 0.06 sec)
h2op_2.inp -329.25843413448280 OK ( 0.65 sec)
h2po4.inp -2630.34613336937446 OK ( 2.30 sec)
geom.inp -5484.98115383714503 OK ( 2.76 sec)
b2h6_pm6.inp -191.26932146375520 OK ( 0.20 sec)
ch2o_pm6.inp -440.23051289700771 OK ( 0.20 sec)
hcn_pm6.inp -314.52868313880970 OK ( 0.21 sec)
H2O-MNDOD.inp -351.41062850631880 OK ( 0.25 sec)
hcl.inp -277.98253318495546 OK ( 0.07 sec)
brcl.inp -421.70439235613475 OK ( 0.08 sec)
sih_x.inp -96.26092844300443 OK ( 0.06 sec)
sih_y.inp -96.26092844300442 OK ( 0.07 sec)
tio.inp -349.24954119989428 OK ( 0.10 sec)
tio_noheader.inp -349.24954119989428 OK ( 0.08 sec)
H2O-MNDO-si.inp -351.41062850810090 OK ( 0.07 sec)
H2O-MNDO-si-nc.inp -351.41062851273358 OK ( 0.07 sec)
h2o_gks.inp -312.50238362395925 OK ( 0.06 sec)
h2o_gks_p.inp -312.50255232278266 OK ( 0.59 sec)
h2o_gks_e.inp -312.28506268669207 OK ( 0.61 sec)
ice-ewald-mol.inp -2502.02061965270195 OK ( 0.18 sec)
ice-ewald-nomol.inp -2502.02061965270241 OK ( 0.16 sec)
ice-ewald-r_cut.inp -2502.01852258319195 OK ( 0.17 sec)
dimer_atprop.inp -697.08211512089906 OK ( 0.72 sec)
h2o_vib.inp 1922.908594 OK ( 1.30 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/SE/regtest (137 of 270) done in 169.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-cdft-4-3 (175 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-admm-1
CH3-BP-MO_DIAG.inp -7.36936246287982 OK ( 2.02 sec)
CH3-BP-MO_NO_DIAG.inp -7.36936246287982 OK ( 2.06 sec)
CH3-BP-NONE.inp -7.36784986947980 OK ( 1.84 sec)
CH3-BP-NONE_OT_OFF.inp -7.39804794172736 OK ( 1.99 sec)
CH3-BP-NO_CORR_GPW.inp -7.40339636702647 OK ( 1.92 sec)
CH3-BP-NO_CORR_GAPW.inp -38.83705343348259 OK ( 3.07 sec)
H2O-admm-emd.inp -0.167643118101E+02 OK ( 2.79 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-admm-1 (167 of 270) done in 47.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/Fist/regtest-1-2 (176 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-ri-laplace-mp2
RI_laplace_MP2_H2O.inp -17.005053920483160 OK ( 2.28 sec)
RI_laplace_MP2_CH3.inp -7.261764758835334 OK ( 2.74 sec)
RI_laplace_MP2_CH3_svd.inp -7.261748732493824 OK ( 2.51 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-ri-laplace-mp2 (172 of 270) done in 22.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/Fist/regtest-1-3 (177 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-gapw-3
CO.inp -113.27555193628868 OK ( 0.92 sec)
CO_xastpxhh.inp -103.60211898341146 OK ( 2.63 sec)
CO_xastpval.inp -113.27555193676103 OK ( 0.24 sec)
CO_xastpxhh_loclist.inp -89.94440214383900 OK ( 0.62 sec)
CO_xes_core1homo0.inp -112.77416154443729 OK ( 1.20 sec)
CO_xes_core0.5.inp -103.51266887220275 OK ( 2.16 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-gapw-3 (170 of 270) done in 34.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-rtp-2 (178 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/Fist/regtest-5-vib
wat_freq.inp 1736.710173 OK ( 0.09 sec)
wat_freq_norot.inp 1736.710173 OK ( 0.08 sec)
wat_freq_freeze.inp -37.593284 OK ( 0.07 sec)
wat_mode_sel.inp - OK ( 0.09 sec)
wat_mode_sel_range.inp - OK ( 0.07 sec)
wat_md_vib_init.inp 165.643771 OK ( 0.07 sec)
ethene-vib-mode-sel-int.inp 0.005710 OK ( 0.30 sec)
N3dye_geoopt.inp 0.5616272352 OK ( 5.92 sec)
N3dye_vib_bfgs.inp 1503.829825 OK ( 1.03 sec)
N3dye_vib_bfgs2.inp 1721.151826 OK ( 0.42 sec)
N3dye_vib_inv_atoms.inp 1434.154489 OK ( 0.49 sec)
N3dye_vib_restart_vec3.inp 1720.504985 OK ( 0.45 sec)
N3dye_vib_restart_vec2.inp 1434.156631 OK ( 0.15 sec)
N3dye_vib_restart_vec.inp 1720.504999 OK ( 0.40 sec)
N3dye_vib_restart_vec4.inp 1720.506967 OK ( 0.14 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/Fist/regtest-5-vib (165 of 270) done in 72.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-gpw-6-3 (179 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-cdft-4-3
HeH-noconstraint.inp -3.01067446615106 OK ( 0.57 sec)
HeH-cdft-newton-fd1.inp -2.432124886035856 OK ( 2.04 sec)
HeH-cdft-md-newton-1-1.inp -2.438122049411475 OK ( 1.23 sec)
HeH-cdft-md-broyden-5-1.inp -2.438121661478369 OK ( 1.56 sec)
HeH-cdft-md-broyden-5-5.inp -2.438121661478504 OK ( 1.65 sec)
HeH-mixed-cdft-md-newton-1-1.inp -2.435138966302501 OK ( 1.67 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-cdft-4-3 (175 of 270) done in 37.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/Fist/regtest-15 (180 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/Fist/regtest-4
acn.inp -0.188181595734E+00 OK ( 0.78 sec)
nh3-meta-1.inp 0.110355972496E+00 OK ( 0.43 sec)
nh3-meta-ref.inp - OK ( 0.34 sec)
nh3-meta-ref2.inp - OK ( 0.10 sec)
nh3-meta-2.inp 0.103662033913E+00 OK ( 0.49 sec)
ethene_colv0.inp 0.646389310857E-02 OK ( 0.39 sec)
ethene_colv1.inp 0.646562668092E-02 OK ( 0.42 sec)
ethene_colv1_npt.inp 0.171895688846E-02 OK ( 0.40 sec)
ethene_colv2.inp 0.176743868470E-01 OK ( 0.39 sec)
ethene_colv2_npt.inp 0.392783972534E-02 OK ( 0.42 sec)
H2O-32_SPME_fp.inp -0.573500908078E+00 OK ( 0.42 sec)
H2O-restraint.inp 0.160734238008E-02 OK ( 0.05 sec)
ethene-restraint.inp 0.813931133124E-03 OK ( 0.14 sec)
ethene-restraint2.inp 0.813931133125E-03 OK ( 0.14 sec)
ethene-no-restraint.inp 0.800426170864E-03 OK ( 0.14 sec)
ethene-ck-restraint.inp 0.800426170864E-03 OK ( 0.14 sec)
H2O-restraint_3x3.inp 0.769155421055E-03 OK ( 0.06 sec)
nh3-restraint4x6.inp 0.503664372190E-02 OK ( 0.16 sec)
nh3-restraint-fixd.inp 0.276479131856E-02 OK ( 0.22 sec)
loop.inp -0.110975214201E+01 OK ( 0.18 sec)
pentadiene.inp 0.347129306924E-01 OK ( 0.17 sec)
cyhex.inp 0.334467445119E-01 OK ( 0.16 sec)
cycbut.inp 0.146699955633E+00 OK ( 0.16 sec)
H2O-1.inp -0.170754712777E-03 OK ( 0.09 sec)
H2O-2-mul0.inp -0.170754712777E-03 OK ( 0.09 sec)
H2O-2-ovwr.inp -0.170754712777E-03 OK ( 0.09 sec)
H2O-2-multi.inp -0.170754712777E-03 OK ( 0.09 sec)
H2O-2-multi-pw.inp -0.170754712777E-03 OK ( 0.09 sec)
h2o2_amber.inp 0.379102174525E-01 OK ( 0.08 sec)
gly_amber.inp -0.734794690516E-02 OK ( 0.11 sec)
mol_amber.inp -0.785339124023E-02 OK ( 0.08 sec)
acn_respa.inp -0.161228239673E+00 OK ( 0.37 sec)
nh3-restraint-fixd-2.inp 0.0010863072 OK ( 0.19 sec)
nh3_wat-restraint-fixd-3.inp -0.0061030813 OK ( 0.59 sec)
nh3_wat-restraint-fixd-4.inp -0.0061030820 OK ( 0.14 sec)
nh3_bfgs.inp -0.0000637288 OK ( 0.14 sec)
nh3_bfgs_r.inp -0.0000637306 OK ( 0.17 sec)
ethene_colv1_growth.inp 0.124972876295E-01 OK ( 0.42 sec)
ethene_colv1_growth_lim.inp 0.877162065278E-02 OK ( 0.45 sec)
H2O-restraint_2.inp 0.200251478411E-03 OK ( 0.14 sec)
H2O-restraint_2r.inp 0.232271778520E-03 OK ( 0.12 sec)
nh3-meta-walks_1.inp 0.709668226001E-03 OK ( 0.45 sec)
nh3-meta-walks_2.inp 0.116427166940E-01 OK ( 0.75 sec)
nh3-meta-walks_1r.inp 0.955868401521E-02 OK ( 0.67 sec)
nh3-meta-walks_2r.inp 0.146633526493E-01 OK ( 0.49 sec)
H2O-meta-combine.inp 0.103117811762E-02 OK ( 0.14 sec)
lewis.inp -25.423499443424980 OK ( 0.31 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/Fist/regtest-4 (145 of 270) done in 197.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-hybrid-2 (181 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/ATOM/regtest-2
H.inp -0.499999999830 OK ( 0.18 sec)
He_1.inp -1.399307796698 OK ( 0.04 sec)
He_2.inp -1.336212351224 OK ( 0.05 sec)
He_3.inp -1.416270865184 OK ( 0.05 sec)
He_5.inp -1.408879880907 OK ( 0.04 sec)
F_1.inp -24.171954774816 OK ( 0.08 sec)
F_2.inp -24.171954774816 OK ( 0.09 sec)
F_3.inp -24.171954774816 OK ( 0.07 sec)
F_4.inp -23.517790822115 OK ( 0.06 sec)
F_5.inp -23.437623684262 OK ( 0.05 sec)
U.inp -25598.253318868847 OK ( 1.91 sec)
Ru.inp -15.9518066199 OK ( 1.15 sec)
Ru_basis.inp -15.951806619855 OK ( 0.06 sec)
Ru_conf.inp -15.9897774741 OK ( 2.00 sec)
atom_1.inp -0.462506882641 OK ( 0.05 sec)
atom_2.inp -0.356859139125 OK ( 0.05 sec)
atom_3.inp -0.462506882641 OK ( 0.05 sec)
atom_4.inp -0.146531730136 OK ( 0.06 sec)
atom_5.inp -0.462506882641 OK ( 0.04 sec)
atom_c1.inp -0.460470116001 OK ( 0.05 sec)
atom_c2.inp -0.348633649362 OK ( 0.04 sec)
atom_c3.inp -0.460470116001 OK ( 0.04 sec)
atom_c4.inp -0.038182392054 OK ( 0.04 sec)
atom_c5.inp -0.460470116001 OK ( 0.06 sec)
slater_0.inp -2.847630187388 OK ( 0.02 sec)
slater_1.inp -526.292493965898 OK ( 0.03 sec)
slater_2.inp -24.243036046113 OK ( 0.16 sec)
slater_3.inp -2.838751324071 OK ( 0.02 sec)
slater_4.inp 8.063992740899 OK ( 0.04 sec)
slater_5.inp 109583.1142107928 OK ( 0.05 sec)
slater_6.inp 3762956.0621125354 OK ( 0.09 sec)
slater_7.inp -2.8616551247 OK ( 0.30 sec)
slater_8.inp -0.1875976021 OK ( 0.07 sec)
slater_9.inp -525.7615443522 OK ( 0.09 sec)
slater_10.inp -2.841058209720 OK ( 0.03 sec)
Hg.inp -19601.624766751076 OK ( 1.15 sec)
C.inp -37.799871796427 OK ( 0.14 sec)
C_ADMM.inp -37.758721798836 OK ( 0.13 sec)
C_tpss.inp -37.801438870459 OK ( 0.15 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/ATOM/regtest-2 (152 of 270) done in 167.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-dm-ls-scf-2 (182 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-gpw-6-3
si8_lsd_broy_wc_rst.inp 2111.2137081614 OK ( 1.11 sec)
si8_lsd_broy_wc_list.inp 992.1693045918 OK ( 1.17 sec)
si8_lsd_broy_wc_list_rst.inp 991.9475823988 OK ( 1.17 sec)
si8_lsd_broy_fm0.2.inp -0.049499 OK ( 1.21 sec)
c8_kerker.inp -44.11857062837733 OK ( 0.33 sec)
c8_pmix.inp -43.56688833744246 OK ( 0.31 sec)
c8_pmix_gapw.inp -41.11266625407773 OK ( 0.44 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-gpw-6-3 (179 of 270) done in 39.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-cdft-4-2 (183 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-hybrid-2
H2O-hybrid-b3lyp-g03.inp -76.41035426581155 OK ( 1.05 sec)
CH3-hybrid-b3lyp-lsd-g03.inp -39.83352464728274 OK ( 1.29 sec)
CH3-hybrid-handh-lsd.inp -39.50416074421349 OK ( 1.19 sec)
CH3-hybrid-handhlyp-lsd.inp -39.82374963535540 OK ( 1.14 sec)
CH3-hybrid-pbe0-lsd.inp -39.78004291303191 OK ( 1.18 sec)
NE-hybrid-HSE03-lda.inp -128.91384797313998 OK ( 1.25 sec)
NE-hybrid-HSE06-lda.inp -128.80112152310471 OK ( 1.11 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-hybrid-2 (181 of 270) done in 39.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/DFTB/regtest-nonscc (184 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-rtp-2
H2-emd_CN.inp -0.902239685594E+00 OK ( 0.54 sec)
H2-emd_EM.inp -0.902240019370E+00 OK ( 1.10 sec)
H2-emd_ETRS_PADE.inp -0.902240019418E+00 OK ( 0.53 sec)
H2-rtp_CN.inp -0.90223968344467 OK ( 0.58 sec)
H2-rtp_ETRS_PADE.inp -0.90223968349592 OK ( 0.50 sec)
H2-emd_restart.inp -0.902240019418E+00 OK ( 0.68 sec)
H2-emd_restart-1.inp -0.902241027707E+00 OK ( 0.34 sec)
H2-rtp_restart.inp -0.90223968349592 OK ( 0.55 sec)
H2-rtp_restart-1.inp -0.90223968361438 OK ( 0.25 sec)
H2-rtp-efield.inp -0.82968796540246 OK ( 0.79 sec)
H2-emd-efield.inp -0.894866854824E+00 OK ( 1.21 sec)
H2-emd-efield-ramp.inp -0.886674608727E+00 OK ( 1.06 sec)
H2-emd-efield-custom.inp -0.902238072012E+00 OK ( 1.07 sec)
H2-rtp_ETRS_ARNOLDI.inp -0.90223968349551 OK ( 0.53 sec)
H2-emd_ETRS_ARNOLDI.inp -17.08542701468119 OK ( 1.69 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-rtp-2 (178 of 270) done in 77.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/Fist/regtest-2 (185 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-rpa-cubic-scaling
Cubic_RPA_H2O_standard.inp -17.160104846596830 OK ( 2.42 sec)
Cubic_RPA_H2O_check_filtering.inp -17.160104840162894 OK ( 2.28 sec)
Cubic_RPA_2x_H2_check_filtering.inp -2.119159932269155 OK ( 1.09 sec)
Cubic_RPA_CH3.inp -7.414901056475522 OK ( 2.59 sec)
Cubic_RPA_H2O_standard_svd.inp -17.160081386952427 OK ( 2.10 sec)
RPA_kpoints_H2O.inp -17.384612021323665 OK ( 16.39 sec)
RPA_kpoints_H2O_batched.inp -17.384612021323665 OK ( 38.95 sec)
RPA_kpoints_from_Gamma_H2O.inp -17.384615079519655 OK ( 3.04 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-rpa-cubic-scaling (174 of 270) done in 107.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/SE/regtest-4 (186 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-cdft-4-2
HeH-noconstraint.inp -3.01067446615106 OK ( 0.56 sec)
HeH-cdft-newton-fd1backward.inp -2.80099212216363 OK ( 0.58 sec)
HeH-cdft-newton-fd2.inp -2.71319506849053 OK ( 0.70 sec)
HeH-cdft-newton-fd1central.inp -2.76357510376894 OK ( 0.69 sec)
HeH-cdft-newton-ls-fd2backward.inp -2.44852738467833 OK ( 1.88 sec)
HeH-cdft-newton-fd1backward-restjacobian.inp -2.80098856516547 OK ( 0.45 sec)
HeH-cdft-newton-contls-fd2backward.inp -2.43211811924635 OK ( 2.50 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-cdft-4-2 (183 of 270) done in 38.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-nmr-5 (187 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/LIBTEST
test_01.inp - OK ( 2.23 sec)
test_02.inp - OK ( 0.26 sec)
test_pw.inp - OK ( 0.11 sec)
test_pw_02.inp - OK ( 0.04 sec)
test_pw_03.inp - OK ( 0.03 sec)
test_pw_04.inp - OK ( 6.82 sec)
test_pw_05.inp - OK ( 0.02 sec)
test_cp_fm_gemm_01.inp - OK ( 0.51 sec)
test_cp_fm_gemm_02.inp - OK ( 0.42 sec)
eig.inp - OK ( 0.04 sec)
dbcsr_mm_blas.inp - OK ( 0.03 sec)
dbcsr_multistack.inp - OK ( 0.07 sec)
dbcsr_types.inp - OK ( 0.07 sec)
dbcsr_blocks_01.inp 20978908949.261906 OK ( 0.09 sec)
dbcsr_blocks_02.inp 21229174127.238152 OK ( 0.10 sec)
dbcsr_blocks_03.inp 21561533688.640671 OK ( 0.10 sec)
dbcsr_blocks_04.inp 21304439095.777740 OK ( 0.11 sec)
dbcsr_blocks_05.inp 21455488291.450737 OK ( 0.09 sec)
dbcsr_types_01.inp 272584373.29241335 OK ( 0.07 sec)
dbcsr_types_02.inp 272584373.29241335 OK ( 0.08 sec)
dbcsr_types_03.inp 272584373.29241335 OK ( 0.09 sec)
dbcsr_types_04.inp 272584373.29241335 OK ( 0.07 sec)
dbcsr_types_05.inp 272584373.29241335 OK ( 0.08 sec)
dbcsr_io_1.inp - OK ( 0.23 sec)
dbcsr_order_N.inp 1910924.8949438403 OK ( 1.15 sec)
test_eri_mme_accuracy.inp - OK ( 0.53 sec)
test_eri_mme_accuracy_longrange.inp - OK ( 0.55 sec)
test_eri_mme_accuracy_yukawa.inp - OK ( 0.49 sec)
test_eri_mme_performance.inp - OK ( 0.96 sec)
test_minimax.inp - OK ( 0.40 sec)
test_shg_integrals_01.inp - OK ( 0.73 sec)
test_shg_integrals_02.inp - OK ( 0.38 sec)
grid_ref_backend_ortho.inp -21.04944231395036 OK ( 0.28 sec)
grid_validate_ortho.inp -21.04944231395036 OK ( 0.43 sec)
grid_ref_backend_nonortho.inp -18.04976254477481 OK ( 0.17 sec)
grid_validate_nonortho.inp -18.04976254477477 OK ( 0.16 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/LIBTEST (162 of 270) done in 168.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QMMM/QS/regtest-shell-pol (188 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QMMM/QS/regtest-shell-pol
input_rigid.inp -178.836492428949413 OK ( 2.52 sec)
input_shell.inp -178.836492432510454 OK ( 2.49 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QMMM/QS/regtest-shell-pol (188 of 270) done in 15.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/TMC/regtest_ana_on_the_fly (189 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/Fist/regtest-excl-R
ethanol_both_rcut10.0_e1-1_v1-1___R.inp -0.067825285296427 OK ( 0.08 sec)
ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp -0.051399456590101 OK ( 0.08 sec)
ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp -0.041787424987134 OK ( 0.08 sec)
ethanol_both_rcut10.0_e1-1_v1-1__SR.inp -0.058213303930123 OK ( 0.07 sec)
ethanol_both_rcut10.0_e1-1_v1-2___R.inp -0.052519373486897 OK ( 0.15 sec)
ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp -0.036093544780570 OK ( 0.11 sec)
ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp -0.026486128601906 OK ( 0.07 sec)
ethanol_both_rcut10.0_e1-1_v1-2__SR.inp -0.042912007544895 OK ( 0.08 sec)
ethanol_both_rcut10.0_e1-1_v1-3___R.inp -0.049870722395851 OK ( 0.10 sec)
ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp -0.033444893689524 OK ( 0.07 sec)
ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp -0.023840809773987 OK ( 0.07 sec)
ethanol_both_rcut10.0_e1-1_v1-3__SR.inp -0.040266688716976 OK ( 0.07 sec)
ethanol_both_rcut10.0_e1-1_v1-4___R.inp -0.049784586698598 OK ( 0.08 sec)
ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp -0.033358757992271 OK ( 0.08 sec)
ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp -0.023754819592293 OK ( 0.07 sec)
ethanol_both_rcut10.0_e1-1_v1-4__SR.inp -0.040180698535282 OK ( 0.08 sec)
ethanol_both_rcut10.0_e1-2_v1-1___R.inp -0.039767406255664 OK ( 0.07 sec)
ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp -0.035534664456785 OK ( 0.11 sec)
ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp -0.028039341778118 OK ( 0.07 sec)
ethanol_both_rcut10.0_e1-2_v1-1__SR.inp -0.032272133723720 OK ( 0.14 sec)
ethanol_both_rcut10.0_e1-2_v1-2___R.inp -0.024461494446134 OK ( 0.07 sec)
ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp -0.020228752647254 OK ( 0.07 sec)
ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp -0.012738045392889 OK ( 0.08 sec)
ethanol_both_rcut10.0_e1-2_v1-2__SR.inp -0.016970837338492 OK ( 0.07 sec)
ethanol_both_rcut10.0_e1-2_v1-3___R.inp -0.021812843355088 OK ( 0.09 sec)
ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp -0.017580101556208 OK ( 0.08 sec)
ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp -0.010092726564970 OK ( 0.07 sec)
ethanol_both_rcut10.0_e1-2_v1-3__SR.inp -0.014325518510573 OK ( 0.08 sec)
ethanol_both_rcut10.0_e1-2_v1-4___R.inp -0.021726707657834 OK ( 0.12 sec)
ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp -0.017493965858955 OK ( 0.09 sec)
ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp -0.010006736383276 OK ( 0.12 sec)
ethanol_both_rcut10.0_e1-2_v1-4__SR.inp -0.014239528328878 OK ( 0.08 sec)
ethanol_both_rcut10.0_e1-3_v1-1___R.inp -0.025238485847246 OK ( 0.08 sec)
ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp -0.023779619348268 OK ( 0.16 sec)
ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp -0.019459360010946 OK ( 0.07 sec)
ethanol_both_rcut10.0_e1-3_v1-1__SR.inp -0.020918276566842 OK ( 0.07 sec)
ethanol_both_rcut10.0_e1-3_v1-2___R.inp -0.009932574037716 OK ( 0.11 sec)
ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp -0.008473707538738 OK ( 0.10 sec)
ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp -0.004158063625718 OK ( 0.11 sec)
ethanol_both_rcut10.0_e1-3_v1-2__SR.inp -0.005616980181613 OK ( 0.07 sec)
ethanol_both_rcut10.0_e1-3_v1-3___R.inp -0.007283922946670 OK ( 0.07 sec)
ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp -0.005825056447692 OK ( 0.11 sec)
ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp -0.001512744797799 OK ( 0.08 sec)
ethanol_both_rcut10.0_e1-3_v1-3__SR.inp -0.002971661353694 OK ( 0.08 sec)
ethanol_both_rcut10.0_e1-3_v1-4___R.inp -0.007197787249416 OK ( 0.07 sec)
ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp -0.005738920750438 OK ( 0.07 sec)
ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp -0.001426754616104 OK ( 0.08 sec)
ethanol_both_rcut10.0_e1-3_v1-4__SR.inp -0.002885671172000 OK ( 0.08 sec)
ethanol_both_rcut10.0_e1-4_v1-1___R.inp -0.017731465537833 OK ( 0.08 sec)
ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp -0.017738173247161 OK ( 0.08 sec)
ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp -0.016063799952427 OK ( 0.08 sec)
ethanol_both_rcut10.0_e1-4_v1-1__SR.inp -0.016057142300378 OK ( 0.07 sec)
ethanol_both_rcut10.0_e1-4_v1-2___R.inp -0.002425553728303 OK ( 0.10 sec)
ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp -0.002432261437631 OK ( 0.08 sec)
ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp -0.000762503567198 OK ( 0.11 sec)
ethanol_both_rcut10.0_e1-4_v1-2__SR.inp -0.000755845915150 OK ( 0.07 sec)
ethanol_both_rcut10.0_e1-4_v1-3___R.inp 0.000223097362743 OK ( 0.07 sec)
ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp 0.000216389653415 OK ( 0.07 sec)
ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp 0.001882815260721 OK ( 0.07 sec)
ethanol_both_rcut10.0_e1-4_v1-3__SR.inp 0.001889472912769 OK ( 0.07 sec)
ethanol_both_rcut10.0_e1-4_v1-4___R.inp 0.000309233059997 OK ( 0.08 sec)
ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp 0.000302525350669 OK ( 0.09 sec)
ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp 0.001968805442415 OK ( 0.07 sec)
ethanol_both_rcut10.0_e1-4_v1-4__SR.inp 0.001975463094463 OK ( 0.08 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/Fist/regtest-excl-R (149 of 270) done in 269.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-stress (190 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/Fist/regtest-15
metadyn1.inp -0.465672945738E-02 OK ( 0.27 sec)
metadyn2.inp -0.146726946152E-02 OK ( 0.23 sec)
metadyn3.inp -0.465541396806E-02 OK ( 0.27 sec)
metadyn4.inp -0.466434098306E-02 OK ( 0.24 sec)
metadyn5.inp 0.260815657919E-02 OK ( 0.23 sec)
metadyn6.inp -0.190599068492E-03 OK ( 0.27 sec)
metadyn7.inp -0.339349055640E-03 OK ( 0.36 sec)
metadyn8.inp 0.980940093151E-02 OK ( 0.32 sec)
fixed_points.inp 17.200199874623522 OK ( 0.03 sec)
mtd_test0.inp -0.752844452895E-02 OK ( 6.29 sec)
mtd_test0_hill.inp -0.827793953456E-02 OK ( 5.41 sec)
mtd_test0_cuthill.inp -0.876148634992E-02 OK ( 5.73 sec)
mtd_test0_hillslow.inp -0.975271933342E-02 OK ( 5.39 sec)
mtd_test0_cuthillslow.inp -0.980794744889E-02 OK ( 5.68 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/Fist/regtest-15 (180 of 270) done in 95.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-hirshfeld (191 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/Fist/regtest-1-2
water_3.inp 0.247694666375E-02 OK ( 0.33 sec)
water_3_g3x3.inp -0.146091283588E-03 OK ( 0.33 sec)
water_3_dist.inp -0.146090953012E-03 OK ( 0.37 sec)
water32_hbonds_2.inp -0.110790662421E+01 OK ( 0.14 sec)
water_hbonds_dist.inp 0.757996144598E-04 OK ( 0.35 sec)
ethene.inp 0.300193181240E-02 OK ( 0.21 sec)
butane.inp 0.465913117368E-01 OK ( 0.81 sec)
deca_ala.inp -0.103615090453E+01 OK ( 1.97 sec)
deca_ala2.inp -0.103614456435E+01 OK ( 0.24 sec)
deca_ala2_xyz.inp -0.101138910187E+01 OK ( 0.35 sec)
deca_ala2_xyz_pdb.inp -0.102638371880E+01 OK ( 0.22 sec)
deca_ala3.inp -0.103615090453E+01 OK ( 0.15 sec)
deca_ala_reftraj.inp -0.103615090453E+01 OK ( 0.14 sec)
deca_ala4.inp -0.104188113936E+01 OK ( 0.17 sec)
deca_ala_reftraj2.inp -0.104188113933E+01 OK ( 0.19 sec)
deca_ala_reftraj3.inp -0.104151553855E+01 OK ( 0.10 sec)
deca_ala5.inp -0.962646116367E+00 OK ( 0.14 sec)
h2po4.inp -0.793833783008E+01 OK ( 0.29 sec)
multi_psf.inp -0.379512460146E+01 OK ( 0.73 sec)
multi_frag.inp -0.417322869047E+01 OK ( 1.57 sec)
multi_frag_check.inp -0.417322869047E+01 OK ( 0.91 sec)
deca_ala_intern.inp 0.152799142866E+00 OK ( 0.11 sec)
water_intern.inp 0.326709021725E-02 OK ( 0.06 sec)
argon_msst.inp 0.400621469679E+03 OK ( 0.10 sec)
argon_msst_damped.inp 0.393987889378E+03 OK ( 0.09 sec)
h2.inp 0.0031286159 OK ( 0.03 sec)
h2_parse.inp 0.0031286159 OK ( 0.03 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/Fist/regtest-1-2 (176 of 270) done in 131.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QMMM/QS/regtest-image (192 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/Fist/regtest-1-3
TNF2.inp -0.0277253995 OK ( 0.40 sec)
TNF2_OPLS.inp -0.0322667243 OK ( 0.61 sec)
H+.inp 0.016349647995117 OK ( 0.13 sec)
ef.inp 0.000237442973528 OK ( 0.04 sec)
h2o-32-g3x3-mult.inp -0.610881161775E+00 OK ( 0.13 sec)
1atom_multipole.inp 0.000000342644949 OK ( 0.06 sec)
multipole_charge.inp -15.287642442896640 OK ( 0.03 sec)
multipole_charge_check.inp -15.287641646632387 OK ( 0.03 sec)
multipole_charge2.inp 6.596674009793627 OK ( 0.03 sec)
multipole_charge3.inp 2.733060249900690 OK ( 0.02 sec)
multipole_charge_dipole.inp -0.075070707584016 OK ( 0.03 sec)
multipole_charge_quadrupole.inp -0.075069611498002 OK ( 0.02 sec)
multipole_dipole.inp -0.010818588952921 OK ( 0.03 sec)
multipole_dipole_quadrupole.inp -0.002019442612467 OK ( 0.04 sec)
multipole_quadrupole.inp -0.001005395772078 OK ( 0.04 sec)
multipole_zero.inp 0.113890035603410 OK ( 0.04 sec)
deca_ala_include.inp -0.103615090453E+01 OK ( 1.70 sec)
multipole_ch_dip.dbg_f.inp -1.244734914782993 OK ( 0.53 sec)
multipole_ch_dip.dbg_f_real.inp -1.244734653855525 OK ( 0.82 sec)
multipole_ch_dip.dbg_f_rec.inp -1.245929487717476 OK ( 1.00 sec)
multipole_ch_dip_qu.dbg_f.inp -0.425959838400946 OK ( 0.33 sec)
multipole_ch_qu.dbg_f.inp -1.023163612537030 OK ( 0.32 sec)
multipole_ch_qu.dbg_f_real.inp -1.023163702783029 OK ( 1.74 sec)
multipole_ch_qu.dbg_f_rec.inp -1.084720514104959 OK ( 1.03 sec)
multipole_charge.dbg_f.inp -0.448601140084368 OK ( 0.09 sec)
multipole_charge.dbg_f_real.inp -0.445548301020551 OK ( 0.60 sec)
multipole_charge.dbg_f_rec.inp -0.448621623307337 OK ( 0.12 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/Fist/regtest-1-3 (177 of 270) done in 130.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/NEB/regtest-4 (193 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-dm-ls-scf-2
H2O-32-dftb-ls-4.inp -65.156509160977748 OK ( 0.21 sec)
ace_ala_nme_pm6_01.inp -67.527159993655914 OK ( 0.77 sec)
ace_ala_nme_pm6_02.inp -67.527159993656142 OK ( 0.75 sec)
ace_ala_nme_pm6_03.inp -67.527159993656142 OK ( 0.72 sec)
ace_ala_nme_pm6_04.inp -67.527160019358007 OK ( 0.51 sec)
ace_ala_nme_pm6_05.inp -67.527160019358007 OK ( 0.53 sec)
ace_ala_nme_pm6_06.inp -67.527160019358007 OK ( 0.59 sec)
ace_ala_nme_pm6_07.inp -67.527158849483385 OK ( 0.72 sec)
ace_ala_nme_pm6_08.inp -67.527158635903334 OK ( 0.71 sec)
ace_ala_nme_pm6_09.inp -67.527158635903334 OK ( 0.64 sec)
ace_ala_nme_pm6_10.inp -67.527164714472519 OK ( 0.48 sec)
ace_ala_nme_pm6_11.inp -67.527159837486806 OK ( 0.55 sec)
ace_ala_nme_pm6_12.inp -67.527159837486806 OK ( 0.50 sec)
H2O-32-dftb-trs4.inp -32.574186126112373 OK ( 0.16 sec)
H2O-32-dftb-ls-5.inp -65.156508922082025 OK ( 0.19 sec)
H2O-32-dftb-ls-6.inp -65.156509160977748 OK ( 0.20 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-dm-ls-scf-2 (182 of 270) done in 81.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-meta (194 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-nmr-5
h2o-gapw-1.inp 0.458302E+03 OK ( 1.18 sec)
h2o-gapw-3.inp 0.687878E+02 OK ( 1.18 sec)
h2o-gapw-4.inp 0.427777E+03 OK ( 1.05 sec)
o2-gapw-uks-1.inp 0.754538E+03 OK ( 3.11 sec)
o2-gapw-uks-3.inp 0.106842E+04 OK ( 3.17 sec)
o2-gapw-uks-4.inp 0.762940E+03 OK ( 2.46 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-nmr-5 (187 of 270) done in 42.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-mp2-2 (195 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/Fist/regtest-excl-G
ethanol_both_rcut10.0_e1-1_v1-1___G.inp -0.063879789065085 OK ( 0.08 sec)
ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp -0.047447252649433 OK ( 0.08 sec)
ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp -0.041088956064663 OK ( 0.07 sec)
ethanol_both_rcut10.0_e1-1_v1-1__SG.inp -0.057521492659697 OK ( 0.08 sec)
ethanol_both_rcut10.0_e1-1_v1-2___G.inp -0.048573877255555 OK ( 0.08 sec)
ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp -0.032141340839903 OK ( 0.08 sec)
ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp -0.025787659679435 OK ( 0.09 sec)
ethanol_both_rcut10.0_e1-1_v1-2__SG.inp -0.042220196274469 OK ( 0.08 sec)
ethanol_both_rcut10.0_e1-1_v1-3___G.inp -0.045925226164509 OK ( 0.08 sec)
ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp -0.029492689748857 OK ( 0.10 sec)
ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp -0.023142340851516 OK ( 0.07 sec)
ethanol_both_rcut10.0_e1-1_v1-3__SG.inp -0.039574877446549 OK ( 0.07 sec)
ethanol_both_rcut10.0_e1-1_v1-4___G.inp -0.045839090467255 OK ( 0.07 sec)
ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp -0.029406554051603 OK ( 0.12 sec)
ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp -0.023056350669822 OK ( 0.08 sec)
ethanol_both_rcut10.0_e1-1_v1-4__SG.inp -0.039488887264855 OK ( 0.08 sec)
ethanol_both_rcut10.0_e1-2_v1-1___G.inp -0.035821910024322 OK ( 0.07 sec)
ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp -0.031582460516117 OK ( 0.07 sec)
ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp -0.027340872855647 OK ( 0.07 sec)
ethanol_both_rcut10.0_e1-2_v1-1__SG.inp -0.031580322453294 OK ( 0.08 sec)
ethanol_both_rcut10.0_e1-2_v1-2___G.inp -0.020515998214792 OK ( 0.07 sec)
ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp -0.016276548706587 OK ( 0.07 sec)
ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp -0.012039576470418 OK ( 0.08 sec)
ethanol_both_rcut10.0_e1-2_v1-2__SG.inp -0.016279026068066 OK ( 0.07 sec)
ethanol_both_rcut10.0_e1-2_v1-3___G.inp -0.017867347123746 OK ( 0.07 sec)
ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp -0.013627897615541 OK ( 0.08 sec)
ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp -0.009394257642499 OK ( 0.11 sec)
ethanol_both_rcut10.0_e1-2_v1-3__SG.inp -0.013633707240146 OK ( 0.07 sec)
ethanol_both_rcut10.0_e1-2_v1-4___G.inp -0.017781211426492 OK ( 0.08 sec)
ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp -0.013541761918287 OK ( 0.07 sec)
ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp -0.009308267460805 OK ( 0.07 sec)
ethanol_both_rcut10.0_e1-2_v1-4__SG.inp -0.013547717058452 OK ( 0.08 sec)
ethanol_both_rcut10.0_e1-3_v1-1___G.inp -0.021292989615903 OK ( 0.08 sec)
ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp -0.019827415407600 OK ( 0.07 sec)
ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp -0.018760891088475 OK ( 0.12 sec)
ethanol_both_rcut10.0_e1-3_v1-1__SG.inp -0.020226465296415 OK ( 0.07 sec)
ethanol_both_rcut10.0_e1-3_v1-2___G.inp -0.005987077806373 OK ( 0.07 sec)
ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp -0.004521503598070 OK ( 0.09 sec)
ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp -0.003459594703247 OK ( 0.07 sec)
ethanol_both_rcut10.0_e1-3_v1-2__SG.inp -0.004925168911187 OK ( 0.07 sec)
ethanol_both_rcut10.0_e1-3_v1-3___G.inp -0.003338426715327 OK ( 0.08 sec)
ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp -0.001872852507024 OK ( 0.07 sec)
ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp -0.000814275875328 OK ( 0.12 sec)
ethanol_both_rcut10.0_e1-3_v1-3__SG.inp -0.002279850083268 OK ( 0.07 sec)
ethanol_both_rcut10.0_e1-3_v1-4___G.inp -0.003252291018073 OK ( 0.09 sec)
ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp -0.001786716809771 OK ( 0.11 sec)
ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp -0.000728285693633 OK ( 0.07 sec)
ethanol_both_rcut10.0_e1-3_v1-4__SG.inp -0.002193859901574 OK ( 0.07 sec)
ethanol_both_rcut10.0_e1-4_v1-1___G.inp -0.013785969306490 OK ( 0.07 sec)
ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp -0.013785969306494 OK ( 0.10 sec)
ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp -0.015365331029956 OK ( 0.08 sec)
ethanol_both_rcut10.0_e1-4_v1-1__SG.inp -0.015365331029952 OK ( 0.10 sec)
ethanol_both_rcut10.0_e1-4_v1-2___G.inp 0.001519942503040 OK ( 0.09 sec)
ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp 0.001519942503036 OK ( 0.07 sec)
ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp -0.000064034644727 OK ( 0.09 sec)
ethanol_both_rcut10.0_e1-4_v1-2__SG.inp -0.000064034644724 OK ( 0.07 sec)
ethanol_both_rcut10.0_e1-4_v1-3___G.inp 0.004168593594086 OK ( 0.09 sec)
ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp 0.004168593594083 OK ( 0.07 sec)
ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp 0.002581284183192 OK ( 0.08 sec)
ethanol_both_rcut10.0_e1-4_v1-3__SG.inp 0.002581284183195 OK ( 0.08 sec)
ethanol_both_rcut10.0_e1-4_v1-4___G.inp 0.004254729291340 OK ( 0.07 sec)
ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp 0.004254729291336 OK ( 0.10 sec)
ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp 0.002667274364886 OK ( 0.07 sec)
ethanol_both_rcut10.0_e1-4_v1-4__SG.inp 0.002667274364889 OK ( 0.07 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/Fist/regtest-excl-G (151 of 270) done in 268.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-ot-refine-2 (196 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-meta
H2O-IP-meta.inp -0.171588390001E+02 OK ( 6.94 sec)
acid_water_meta.inp -79.84585655597087 OK ( 1.09 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-meta (194 of 270) done in 18.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-gpw-2-1 (197 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/SE/regtest-4
4ring1.inp -596.99320476769083 OK ( 1.46 sec)
4ring2.inp -596.99253712705399 OK ( 1.37 sec)
5ring1.inp -747.21035426292997 OK ( 1.34 sec)
5ring2.inp -747.21035426292997 OK ( 1.36 sec)
5ring3.inp -747.20965558442106 OK ( 1.37 sec)
6ring1.inp -896.90110401255401 OK ( 1.39 sec)
6ring2.inp -896.90118006227056 OK ( 1.39 sec)
6ring3.inp -896.90058084917450 OK ( 1.39 sec)
6ring4.inp -896.90057395766360 OK ( 1.32 sec)
6ring5.inp -896.90289319870544 OK ( 1.37 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/SE/regtest-4 (186 of 270) done in 58.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-dft-vdw-corr-1 (198 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/TMC/regtest_ana_on_the_fly
TMC_ana_density.inp 0.12331219268613368 OK ( 0.09 sec)
TMC_ana_G_R.inp 2.5606966911079754E-003 OK ( 0.06 sec)
TMC_ana_dip_cl.inp 0.12598475574494480 OK ( 0.08 sec)
TMC_ana_deviation.inp 0.31519140517024735 OK ( 0.09 sec)
TMC_ana_create_traj_without_ana.inp - OK ( 0.27 sec)
TMC_ana_start_with_exist_traj.inp 0.49448804287808240 OK ( 0.37 sec)
TMC_ana_restart.inp 0.53023035795615681 OK ( 0.21 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/TMC/regtest_ana_on_the_fly (189 of 270) done in 32.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QMMM/DFTB/regtest (199 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-mp2-2
Ne2.inp -257.638691612494256 OK ( 3.93 sec)
H2O-02.inp -17.181101307831909 WRONG RESULT TEST 11
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-mp2-2 (195 of 270) done in 17.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QMMM/xTB/regtest (200 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QMMM/QS/regtest-image
Cu-H2-qmmm-image-1.inp -1.11673069976303 OK ( 1.33 sec)
Cu-H2-qmmm-image-1-gpw.inp -1.11673069976303 OK ( 1.36 sec)
Cu-H2-qmmm-image-2.inp -1.15440438005069 OK ( 1.13 sec)
Cu-H2-qmmm-image-3.inp -1.11673069976311 OK ( 2.09 sec)
Cu-H2-qmmm-image-4.inp -1.11520145054564 OK ( 0.55 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QMMM/QS/regtest-image (192 of 270) done in 29.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-gpw-9 (201 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/NEB/regtest-4
NEB-MIXED.inp -25.75721892260903 OK ( 1.19 sec)
2gly_IT-NEB-CV.inp -1.78745287508392 OK ( 3.28 sec)
2gly_IT-NEB-CV-res.inp -1.79824935412354 OK ( 1.09 sec)
UO2-2x2x2-CI-NEB-core-shell.inp -462.84379295048745 OK ( 1.91 sec)
UO2-2x2x2-CI-NEB-core-shell-res.inp -462.84532970667004 OK ( 1.85 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/NEB/regtest-4 (193 of 270) done in 33.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QMMM/QS/regtest-gapw (202 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-stress
LiH-stress-lda-rks.inp 1.43216316829E-02 OK ( 0.62 sec)
LiH-stress-lda-uks.inp -5.41331233599E-02 OK ( 1.11 sec)
LiH-stress-pbe-rks.inp 3.10592428841E-01 OK ( 0.96 sec)
LiH-stress-pbe-uks.inp 1.15090744259E-01 OK ( 1.58 sec)
SiC-stress-pbe-nlcc.inp -1.84632367133E+01 OK ( 0.68 sec)
SiC-stress-tpss.inp 1.33145056114E+00 OK ( 3.81 sec)
LiH-stress-pbe-uks-vdW.inp -2.66523490020E-01 OK ( 1.82 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-stress (190 of 270) done in 42.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-cdft-4-1 (203 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QMMM/QS/regtest-gapw
C11H24-qmmmgapwall-gauss-0.inp -156.88271046730742 OK ( 0.58 sec)
C11H24-qmmmgapw-gauss-0.inp -28.0421973526 OK ( 0.81 sec)
H2O-qmmm-gapw-fdbg.inp -16.93909155475015 OK ( 3.10 sec)
H2O-qmmm-hfx.inp -0.176043379384E+02 OK ( 2.37 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QMMM/QS/regtest-gapw (202 of 270) done in 26.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QMMM/QS/regtest-4 (204 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-gpw-2-1
H2-vib.inp 3855.524924 OK ( 1.24 sec)
H2-vib_tc.inp -5.75148374 OK ( 1.35 sec)
H2O-2.inp -17.14619644944923 OK ( 0.37 sec)
H2O-3.inp -17.14553123442887 OK ( 0.39 sec)
H2O-4.inp -17.14677584577017 OK ( 0.38 sec)
ZrO.inp -62.20520122490161 OK ( 0.24 sec)
Ar-12.inp -21.04251999575884 OK ( 0.28 sec)
Ar-13.inp -21.12624107439688 OK ( 0.31 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-gpw-2-1 (197 of 270) done in 41.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/TMC/regtest (205 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/DFTB/regtest-nonscc
ch2o-1.inp -5.82072731467941 OK ( 0.06 sec)
ch2o-2.inp -5.82159061359820 OK ( 0.12 sec)
ch2o-3.inp -5.81373413468792 OK ( 0.15 sec)
ch2o-r.inp -5.81373413468792 OK ( 0.14 sec)
h2-1.inp -0.70875565358819 OK ( 0.04 sec)
h2-2.inp -0.70875565358819 OK ( 0.06 sec)
h2-3.inp -0.70875565358819 OK ( 0.05 sec)
h2-4.inp -0.71042952969308 OK ( 0.11 sec)
h2o-32_1.inp -131.08636939008775 OK ( 0.21 sec)
h2o-32_2.inp -131.07999691054360 OK ( 0.25 sec)
h2o-32_3.inp -131.07520911566397 OK ( 0.20 sec)
h2o-32_4.inp -131.07520911521169 OK ( 1.14 sec)
MoS.inp -2.99616182900092 OK ( 0.11 sec)
n2.inp -4.86560729572791 OK ( 0.53 sec)
s2.inp -4.83731808711857 OK ( 0.21 sec)
ch2o_atprop.inp -5.81281420275335 OK ( 0.07 sec)
MoS_atprop.inp -2.99616182900092 OK ( 0.10 sec)
h2o-32_atprop.inp -131.08636939008775 OK ( 0.26 sec)
co2_1.inp -8.55586246566686 OK ( 0.06 sec)
co2_2.inp -8.55586246566686 OK ( 0.07 sec)
co2_3.inp -8.55586246566686 OK ( 0.08 sec)
si_kp1.inp -10.06358203475393 OK ( 0.58 sec)
si_kp2.inp - OK ( 2.77 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/DFTB/regtest-nonscc (184 of 270) done in 112.00 sec
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-gpw-9
nlcc-mix.inp -18.10962552566767 OK ( 4.42 sec)
C2H4_GRRM.inp -13.92453880694744 OK ( 0.17 sec)
h2o_GRRM.inp 1465.672454 OK ( 1.03 sec)
C2H4_frozen_GRRM.inp -13.92453880694749 OK ( 0.17 sec)
h2o_frozen_GRRM.inp 872.278371 OK ( 0.71 sec)
C2H4_SCINE.inp -13.13721155240712 OK ( 0.19 sec)
h2o_SCINE.inp 1465.672454 OK ( 1.09 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-gpw-9 (201 of 270) done in 39.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/Fist/regtest-1-1 (206 of 270)
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-chi-1 (207 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-cdft-4-1
HeH-noconstraint.inp -3.01067446615106 OK ( 0.56 sec)
HeH-cdft-secant.inp -2.43380161367031 OK ( 0.86 sec)
HeH-cdft-broyden-bt1.inp -2.43247404298180 OK ( 1.40 sec)
HeH-cdft-broyden-bt2.inp -2.43226496743165 OK ( 1.37 sec)
HeH-cdft-broyden-bt1explicit.inp -2.43270788890791 OK ( 1.10 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-cdft-4-1 (203 of 270) done in 29.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/Fist/regtest-14 (208 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-dft-vdw-corr-1
ch4-ch4-gpw-vdw.inp -16.132333052113793 OK ( 0.99 sec)
dftd2_t1.inp -0.00291071418172 OK ( 0.12 sec)
dftd2_t2.inp -0.00000858060151 OK ( 0.06 sec)
dftd2_t3.inp -0.00013165830869 OK ( 0.06 sec)
dftd2_t4.inp -0.02785607360072 OK ( 0.50 sec)
dftd3_t1.inp -0.00147685198763 OK ( 0.18 sec)
dftd3_t2.inp -0.00006284604445 OK ( 0.13 sec)
dftd3_t3.inp -0.00021588485204 OK ( 0.19 sec)
dftd3src1.inp -0.02610167828267 OK ( 0.84 sec)
dftd3src2.inp -0.01190472610032 OK ( 2.39 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-dft-vdw-corr-1 (198 of 270) done in 50.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/Fist/regtest-10 (209 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-sym-3
c_27_CdPt3.inp - OK ( 0.04 sec)
c_27_CdSb.inp - OK ( 0.04 sec)
c_27_Cementite.inp - OK ( 0.05 sec)
c_27_CNCl.inp - OK ( 0.04 sec)
c_27_Co2Si.inp - OK ( 0.04 sec)
c_27_CrB.inp - OK ( 0.03 sec)
c_27_Cu3Sb.inp - OK ( 0.04 sec)
c_27_CuSbS2.inp - OK ( 0.04 sec)
c_27_CuTe.inp - OK ( 0.03 sec)
c_27_Fe2C.inp - OK ( 0.04 sec)
c_27_FeB.inp - OK ( 0.04 sec)
c_27_FeS2.inp - OK ( 0.04 sec)
c_27_Ga3Pt5.inp - OK ( 0.05 sec)
c_27_GeS.inp - OK ( 0.03 sec)
c_27_gPu.inp - OK ( 0.04 sec)
c_27_HgCl2.inp - OK ( 0.03 sec)
c_27_I2.inp - OK ( 0.03 sec)
c_27_KCNS.inp - OK ( 0.05 sec)
c_27_MgB2C2.inp - OK ( 0.10 sec)
c_27_MgB4.inp - OK ( 0.04 sec)
c_27_MnP.inp - OK ( 0.05 sec)
c_27_MoPt2.inp - OK ( 0.04 sec)
c_27_PbCl2.inp - OK ( 0.04 sec)
c_27_PtSn4.inp - OK ( 0.04 sec)
c_27_ReSi2.inp - OK ( 0.03 sec)
c_27_Sb2O3.inp - OK ( 0.04 sec)
c_27_Sb2S3.inp - OK ( 0.04 sec)
c_27_sGa.inp - OK ( 0.03 sec)
c_27_SnS.inp - OK ( 0.04 sec)
c_27_SSi2.inp - OK ( 0.03 sec)
c_27_TiO2.inp - OK ( 0.05 sec)
c_27_TiS2.inp - OK ( 0.05 sec)
c_27_TlF.inp - OK ( 0.03 sec)
c_28_aHg.inp - OK ( 0.02 sec)
c_28_arsenic.inp - OK ( 0.05 sec)
c_28_bPo.inp - OK ( 0.03 sec)
c_28_CO.inp - OK ( 0.04 sec)
c_28_corundum.inp - OK ( 0.04 sec)
c_28_CoU.inp - OK ( 0.04 sec)
c_28_CuPt.inp - OK ( 0.03 sec)
c_28_Ga4Ni.inp - OK ( 0.04 sec)
c_28_NH3.inp - OK ( 0.04 sec)
c_28_NiSSb.inp - OK ( 0.04 sec)
c_29_Al12W.inp - OK ( 0.05 sec)
c_29_aN2.inp - OK ( 0.03 sec)
c_29_BC8.inp - OK ( 0.04 sec)
c_29_bixbyite.inp - OK ( 0.05 sec)
c_29_SC16.inp - OK ( 0.04 sec)
c_29_skutterudite.inp - OK ( 0.04 sec)
c_2_aPu.inp - OK ( 0.04 sec)
c_2_Cf.inp - OK ( 0.03 sec)
c_2_P2I4.inp - OK ( 0.03 sec)
c_31_aMn.inp - OK ( 0.09 sec)
c_31_AsCu3S4.inp - OK ( 0.03 sec)
c_31_C3Pu2.inp - OK ( 0.05 sec)
c_31_cl16.inp - OK ( 0.04 sec)
c_31_Cu5Zn8.inp - OK ( 0.05 sec)
c_31_Fe4C.inp - OK ( 0.03 sec)
c_31_MgAgAs.inp - OK ( 0.06 sec)
c_31_MgSnCu4.inp - OK ( 0.06 sec)
c_31_SiF4.inp - OK ( 0.05 sec)
c_31_sulvanite.inp - OK ( 0.04 sec)
c_31_zincblende.inp - OK ( 0.04 sec)
c_32_Ag2O.inp - OK ( 0.05 sec)
c_32_aPo.inp - OK ( 0.04 sec)
c_32_aReO3.inp - OK ( 0.05 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-sym-3 (160 of 270) done in 276.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-ot-refine (210 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-hirshfeld
htest_1.inp -17.14603641519600 OK ( 0.19 sec)
htest_2.inp -17.14603641519600 OK ( 0.17 sec)
htest_3.inp -17.14603641519600 OK ( 0.20 sec)
htest_4.inp -17.14603641519600 OK ( 0.18 sec)
htest_5.inp -17.14603641519600 OK ( 0.21 sec)
htest_6.inp -17.14603641519600 OK ( 0.24 sec)
htest_7.inp -17.13771713041175 OK ( 0.20 sec)
htest_8.inp -17.13771713041175 OK ( 0.19 sec)
htest_9.inp -17.13771713041176 OK ( 0.28 sec)
hlsd_1.inp -16.81101156813313 OK ( 0.34 sec)
hlsd_2.inp -16.81101156813313 OK ( 0.41 sec)
hlsd_3.inp -16.81101156813313 OK ( 0.31 sec)
hlsd_4.inp -16.81101156813313 OK ( 0.32 sec)
hlsd_5.inp -16.81101156813313 OK ( 0.41 sec)
hlsd_6.inp -16.80070757658131 OK ( 0.32 sec)
hlsd_7.inp -16.80070757658130 OK ( 0.37 sec)
hlsd_8.inp -16.80070757658130 OK ( 0.45 sec)
hlsd_9.inp -16.80070757658130 OK ( 0.43 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-hirshfeld (191 of 270) done in 84.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-cdft-1 (211 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/Fist/regtest-2
H2O-32_ewald.inp -0.611543935804E+00 OK ( 0.12 sec)
H2O-32_PME.inp -0.611544181350E+00 OK ( 0.20 sec)
H2O-32_SPME.inp -0.611545021294E+00 OK ( 0.19 sec)
H2O-32_SPME_avg2.inp -0.605273198468E+00 OK ( 0.06 sec)
H2O-32_SPME_res_1.inp -0.600749554011E+00 OK ( 0.07 sec)
H2O-32_SPME_res_2.inp -0.589934803323E+00 OK ( 0.07 sec)
H2O-32_SPME_res_3.inp -0.595881653299E+00 OK ( 0.07 sec)
H2O-32_SPME_res_4.inp -0.608953026888E+00 OK ( 0.06 sec)
H2O-32_NPT.inp -0.614523994245E+00 OK ( 0.20 sec)
H2O-32_NPT_res_1.inp -0.597314905695E+00 OK ( 0.07 sec)
H2O-32_NPT_res_2.inp -0.588376552563E+00 OK ( 0.19 sec)
H2O-32_NPT_res_3.inp -0.601709162862E+00 OK ( 0.08 sec)
H2O-32_NPT_res_4.inp -0.617383381810E+00 OK ( 0.09 sec)
H2O-32_NPT_res_5.inp -0.614523994245E+00 OK ( 0.18 sec)
water_IPBV.inp -0.774426618721E+01 OK ( 0.27 sec)
water_IPBV_flex.inp -0.642809999464E+01 OK ( 0.24 sec)
sod.inp 0.119421504330E+02 OK ( 0.19 sec)
sod2.inp 0.119421504330E+02 OK ( 0.21 sec)
H2O-32_SPME_fixed.inp -0.624623885392E+00 OK ( 0.38 sec)
H2O-32_SPME_fixed_mol.inp -0.629346529701E+00 OK ( 0.44 sec)
nacl_wat.inp -0.911029622425E+01 OK ( 0.60 sec)
H2O-ST_debug.inp 0.000001980266 OK ( 0.81 sec)
H2O-32_SPME_fixed_clv.inp -0.802202744326E-04 OK ( 0.33 sec)
H2O-32_SPME_fixed_cross_clv.inp -0.452324222648E-02 OK ( 0.30 sec)
H2O_cs_intra_debug.inp 0.00000000 OK ( 0.71 sec)
H2O_cs_intra_debug.inp 0.00000157 OK ( 0.84 sec)
H2O_cs_intra_geo_opt.inp -0.917699614533378 OK ( 0.23 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/Fist/regtest-2 (185 of 270) done in 127.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QMMM/SE/regtest_2 (212 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-chi-1
H2O-chi-gpw-1.inp 0.212696E+03 OK ( 1.23 sec)
H2O-chi-gpw-2.inp 0.212696E+03 OK ( 1.16 sec)
O2-uks-chi-gpw-1.inp 0.102393E+03 OK ( 2.51 sec)
O2-uks-chi-gpw-2.inp 0.102395E+03 OK ( 3.02 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-chi-1 (207 of 270) done in 27.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-mp2-1 (213 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QMMM/QS/regtest-4
crys_per_qmmm.inp -0.08375440741138 OK ( 1.09 sec)
crys_per_qmmm_anal.inp -0.03306937253968 OK ( 0.91 sec)
crys_per_qmmm_spln.inp -0.03306936689268 OK ( 1.07 sec)
crys_per_qmmm_none.inp -0.08375440741158 OK ( 0.65 sec)
acn-qmmm-re.inp -14.78512402427907 OK ( 0.34 sec)
acn-conn-1.inp -291.98859225451343 OK ( 0.72 sec)
wat_nacl.inp -16.691503876245207 OK ( 0.87 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QMMM/QS/regtest-4 (204 of 270) done in 37.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-gapw-2 (214 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QMMM/DFTB/regtest
wdim_scc.inp -4.07355023693330 OK ( 0.09 sec)
wdim_nonscc.inp -4.10498450145550 OK ( 0.09 sec)
wdimmc_scc.inp -4.07060757309577 OK ( 0.07 sec)
wdimmc_nonscc.inp -4.10169797261567 OK ( 0.08 sec)
epc_1.inp -4.07357205844602 OK ( 0.10 sec)
epc_2.inp -4.07355023693330 OK ( 0.09 sec)
epc_3.inp -4.10500910796087 OK ( 0.11 sec)
epc_4.inp -4.07358020377115 OK ( 0.10 sec)
fdeb_1.inp - OK ( 1.06 sec)
fdeb_2.inp - OK ( 0.90 sec)
fdeb_3.inp - OK ( 0.91 sec)
fdeb_4.inp - OK ( 1.09 sec)
fdeb_5.inp - OK ( 0.91 sec)
fdeb_6.inp - OK ( 1.05 sec)
fdeb_7.inp - OK ( 1.39 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QMMM/DFTB/regtest (199 of 270) done in 76.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QMMM/QS/regtest-2-erf (215 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QMMM/xTB/regtest
wdim_scc.inp -5.77017237051011 OK ( 0.15 sec)
wdim_nonscc.inp -5.77017237051011 OK ( 0.14 sec)
wdimmc_scc.inp -5.76659939309740 OK ( 0.14 sec)
wdimmc_nonscc.inp -5.76659939309740 OK ( 0.14 sec)
epc_1.inp -5.77019903377017 OK ( 0.15 sec)
epc_2.inp -5.77017237051011 OK ( 0.15 sec)
epc_3.inp -5.77019903377017 OK ( 0.19 sec)
epc_4.inp -5.77021119370205 OK ( 0.16 sec)
fdeb_1.inp - OK ( 1.10 sec)
fdeb_2.inp - OK ( 1.06 sec)
fdeb_3.inp - OK ( 0.97 sec)
fdeb_4.inp - OK ( 1.18 sec)
fdeb_5.inp - OK ( 1.01 sec)
fdeb_6.inp - OK ( 1.16 sec)
fdeb_7.inp - OK ( 1.37 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QMMM/xTB/regtest (200 of 270) done in 78.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-md-lgvregion (216 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-mp2-1
H2O-01.inp -76.263035235006981 OK ( 2.42 sec)
Li.inp -7.442887463667539 OK ( 3.30 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-mp2-1 (213 of 270) done in 17.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QMMM/QS/regtest-2-swave (217 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-ot-refine-2
h2o_ot_chol_1.inp -17.09532117669218 OK ( 0.17 sec)
h2o_ot_chol_diis_1.inp -17.13847256795216 OK ( 0.16 sec)
h2o_ot_lwdn_1.inp -17.09607220197874 OK ( 0.13 sec)
h2o_ot_lwdn_diis_1.inp -17.13832134601364 OK ( 0.20 sec)
o2_ot_chol_1.inp -31.70785812512633 OK ( 0.19 sec)
o2_ot_chol_diis_1.inp -31.82229826058808 OK ( 0.21 sec)
o2_ot_lwdn_1.inp -31.70373819277471 OK ( 0.19 sec)
o2_ot_lwdn_diis_1.inp -31.81621403029274 OK ( 0.24 sec)
h2o_ot_precond_2.inp -15.99989407904096 OK ( 0.10 sec)
h2o_ot_precond_3.inp -15.99989407904096 OK ( 0.09 sec)
h2o_ot_precond_5.inp -15.99918948167226 OK ( 0.12 sec)
h2o_ot_precond_6.inp -15.99918948167226 OK ( 0.11 sec)
h2o_ot_precond_7.inp -15.97103079420194 OK ( 0.10 sec)
h2o_ot_precond_8.inp -15.97103079420195 OK ( 0.12 sec)
h2o_ot_precond_10.inp -16.03148125390916 OK ( 0.10 sec)
h2o_ot_precond_11.inp -16.03148125390916 OK ( 0.10 sec)
no_ot_precond_2.inp -24.42342773822942 OK ( 0.12 sec)
no_ot_precond_3.inp -24.42342773822942 OK ( 0.13 sec)
no_ot_precond_5.inp -24.52785846600651 OK ( 0.15 sec)
no_ot_precond_6.inp -24.52785846600651 OK ( 0.13 sec)
no_ot_precond_7.inp -24.50843741735982 OK ( 0.20 sec)
no_ot_precond_8.inp -24.50843741735982 OK ( 0.15 sec)
no_ot_precond_10.inp -24.51330398781545 OK ( 0.15 sec)
no_ot_precond_11.inp -24.51330398781545 OK ( 0.15 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-ot-refine-2 (196 of 270) done in 109.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/Fist/regtest-8 (218 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-sym-1
c_10_aB.inp - OK ( 0.04 sec)
c_10_Al3Ni2.inp - OK ( 0.04 sec)
c_10_aSm.inp - OK ( 0.04 sec)
c_10_BaPtSb.inp - OK ( 0.04 sec)
c_10_bB.inp - OK ( 0.12 sec)
c_10_Bi2Te3.inp - OK ( 0.04 sec)
c_10_bO2.inp - OK ( 0.04 sec)
c_10_CaC6.inp - OK ( 0.04 sec)
c_10_caswellsiverite.inp - OK ( 0.04 sec)
c_10_Fe7W6.inp - OK ( 0.05 sec)
c_10_H3Ho.inp - OK ( 0.05 sec)
c_10_hgraphite.inp - OK ( 0.04 sec)
c_10_LiNbO3.inp - OK ( 0.05 sec)
c_10_Mo2B5.inp - OK ( 0.05 sec)
c_10_omega.inp - OK ( 0.03 sec)
c_10_WC.inp - OK ( 0.04 sec)
c_12_Al2CdS4.inp - OK ( 0.04 sec)
c_12_BPO4.inp - OK ( 0.04 sec)
c_13_MoNi4.inp - OK ( 0.04 sec)
c_13_PdS.inp - OK ( 0.05 sec)
c_13_Te4Ti5.inp - OK ( 0.03 sec)
c_14_cristaobalite.inp - OK ( 0.04 sec)
c_14_keatite.inp - OK ( 0.05 sec)
c_14_ST12.inp - OK ( 0.03 sec)
c_15_BaS3.inp - OK ( 0.04 sec)
c_15_chalcopyrite.inp - OK ( 0.04 sec)
c_15_PZT.inp - OK ( 0.03 sec)
c_15_stannite.inp - OK ( 0.04 sec)
c_17_Al2Cu.inp - OK ( 0.04 sec)
c_17_Al3Ti.inp - OK ( 0.05 sec)
c_17_Al3Zr.inp - OK ( 0.04 sec)
c_17_Al4Ba.inp - OK ( 0.04 sec)
c_17_anatase.inp - OK ( 0.04 sec)
c_17_aPa.inp - OK ( 0.04 sec)
c_17_AsCuSiZr.inp - OK ( 0.04 sec)
c_17_AuCu.inp - OK ( 0.04 sec)
c_17_B50.inp - OK ( 0.08 sec)
c_17_bBeO.inp - OK ( 0.06 sec)
c_17_BCT5Si.inp - OK ( 0.04 sec)
c_17_bNp.inp - OK ( 0.05 sec)
c_17_bSn.inp - OK ( 0.04 sec)
c_17_bU.inp - OK ( 0.06 sec)
c_17_Cu2Sb.inp - OK ( 0.04 sec)
c_17_CuTi3.inp - OK ( 0.03 sec)
c_17_Ga2Hf.inp - OK ( 0.04 sec)
c_17_gCuTi.inp - OK ( 0.04 sec)
c_17_HoCoGa5.inp - OK ( 0.04 sec)
c_17_In2S3.inp - OK ( 0.06 sec)
c_17_In.inp - OK ( 0.03 sec)
c_17_Ir3Si.inp - OK ( 0.06 sec)
c_17_Mn12Th.inp - OK ( 0.05 sec)
c_17_Mn3O4.inp - OK ( 0.07 sec)
c_17_MoB.inp - OK ( 0.04 sec)
c_17_MoSi2.inp - OK ( 0.04 sec)
c_17_N2.inp - OK ( 0.05 sec)
c_17_NbNi8.inp - OK ( 0.04 sec)
c_17_NbP.inp - OK ( 0.04 sec)
c_17_PbO.inp - OK ( 0.04 sec)
c_17_PPr4.inp - OK ( 0.07 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-sym-1 (173 of 270) done in 264.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-cdft-2 (219 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/TMC/regtest
TMC_walltime.inp 0.71136711932820296 OK ( 2.03 sec)
TMC_1pot_H2ONH4.inp 0.20328768924022111 OK ( 0.11 sec)
TMC_prot_reorder.inp 4.7761910846989535 OK ( 0.48 sec)
TMC_atom_swap_test.inp 0.84895905876093924 OK ( 0.12 sec)
TMC_PT.inp 0.55029051152245523 OK ( 0.24 sec)
TMC_NPT.inp 4.4183527090890573 OK ( 0.17 sec)
TMC_NPT_2pot.inp 4.7682876287348064 OK ( 0.43 sec)
TMC_NPT_2pot_2.inp 4.7658426157334661 OK ( 0.40 sec)
TMC_NPT_2pot_PT.inp 4.7855708318741721 OK ( 0.27 sec)
TMC_sub_box.inp - OK ( 0.38 sec)
TMC_test_restart_0.inp 0.56475525941138960 OK ( 0.10 sec)
TMC_test_restart_1.inp 0.55218050338752289 OK ( 0.10 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/TMC/regtest (205 of 270) done in 60.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-almo-eda (220 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-gapw-2
Li-ROKS.inp -7.33891040994158 OK ( 0.42 sec)
NO2-ROKS.inp -203.77833570926862 OK ( 0.85 sec)
C-levelshift.inp -37.44694658478302 OK ( 0.51 sec)
H2-pbe-restart-run.inp -0.60698327541572 OK ( 1.17 sec)
H2-pbe-restart-rerun.inp -0.60698327541578 OK ( 0.43 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-gapw-2 (214 of 270) done in 29.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/Fist/regtest-gauss (221 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-ot-refine
h2o_ot_refine_1.inp -17.15555830623750 OK ( 0.29 sec)
h2o_ot_refine_2.inp -17.09533893327907 OK ( 0.24 sec)
h2o_ot_refine_diis_1.inp -17.16034285286433 OK ( 0.29 sec)
h2o_ot_refine_diis_2.inp -17.13286784415032 OK ( 0.29 sec)
o2_ot_refine_1.inp -31.50322326962602 OK ( 0.48 sec)
o2_ot_refine_2.inp -31.29867256671338 OK ( 0.46 sec)
o2_ot_refine_diis_1.inp -31.68975974949759 OK ( 0.54 sec)
o2_ot_refine_diis_2.inp -31.26277230138913 OK ( 0.46 sec)
ethylene_l1_loc.inp 0.4063601640E+02 OK ( 0.39 sec)
o2_ot_refine_roks.inp -31.23722653728792 OK ( 0.46 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-ot-refine (210 of 270) done in 51.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/SE/regtest-3-3 (222 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-sym-4
c_32_austerite.inp - OK ( 0.08 sec)
c_32_B6Cu.inp - OK ( 0.04 sec)
c_32_BaHg11.inp - OK ( 0.05 sec)
c_32_bcc.inp - OK ( 0.06 sec)
c_32_bcristobalite.inp - OK ( 0.12 sec)
c_32_Ca33Ge.inp - OK ( 0.15 sec)
c_32_Ca7Ge.inp - OK ( 0.17 sec)
c_32_causterite.inp - OK ( 0.06 sec)
c_32_cferrite.inp - OK ( 0.32 sec)
c_32_Cr23C6.inp - OK ( 0.21 sec)
c_32_Cr3Si.inp - OK ( 0.05 sec)
c_32_CsCl.inp - OK ( 0.04 sec)
c_32_Cu2Mg.inp - OK ( 0.12 sec)
c_32_Cu3Au.inp - OK ( 0.06 sec)
c_32_diamond.inp - OK ( 0.10 sec)
c_32_F3W3C.inp - OK ( 0.16 sec)
c_32_fcc.inp - OK ( 0.09 sec)
c_32_ferrite.inp - OK ( 0.06 sec)
c_32_fluorite.inp - OK ( 0.13 sec)
c_32_Ga4Ni3.inp - OK ( 0.08 sec)
c_32_hausterite.inp - OK ( 0.08 sec)
c_32_Heusler.inp - OK ( 0.18 sec)
c_32_hferrite16.inp - OK ( 0.07 sec)
c_32_hferrite54.inp - OK ( 0.09 sec)
c_32_La2O3.inp - OK ( 0.07 sec)
c_32_NaCl.inp - OK ( 0.14 sec)
c_32_NbO.inp - OK ( 0.04 sec)
c_32_NiTi2.inp - OK ( 0.13 sec)
c_32_Pt3O4.inp - OK ( 0.06 sec)
c_32_Sb2Tl7.inp - OK ( 0.07 sec)
c_32_Si34.inp - OK ( 0.14 sec)
c_32_Si46.inp - OK ( 0.07 sec)
c_32_spinel.inp - OK ( 0.14 sec)
c_32_UB12.inp - OK ( 0.17 sec)
c_3_Te.inp - OK ( 0.03 sec)
c_4_PbZrO3.inp - OK ( 0.04 sec)
c_5_AgAuTe4.inp - OK ( 0.03 sec)
c_5_AlCl3.inp - OK ( 0.04 sec)
c_5_AsCu3S4.inp - OK ( 0.04 sec)
c_5_aSe.inp - OK ( 0.05 sec)
c_5_AsGa.inp - OK ( 0.03 sec)
c_5_AsK3S4.inp - OK ( 0.06 sec)
c_5_Au5Mn2.inp - OK ( 0.04 sec)
c_5_AuTe2.inp - OK ( 0.04 sec)
c_5_B2Pd5.inp - OK ( 0.05 sec)
c_5_bSe.inp - OK ( 0.04 sec)
c_5_CdTe.inp - OK ( 0.03 sec)
c_5_CeNiC2.inp - OK ( 0.04 sec)
c_5_CuO.inp - OK ( 0.05 sec)
c_5_FeCaSi2O6.inp - OK ( 0.05 sec)
c_5_GeS2.inp - OK ( 0.05 sec)
c_5_HgBr2.inp - OK ( 0.03 sec)
c_5_KClO3.inp - OK ( 0.04 sec)
c_5_NiTi.inp - OK ( 0.03 sec)
c_5_O2.inp - OK ( 0.04 sec)
c_5_P84.inp - OK ( 0.10 sec)
c_5_PdSn2.inp - OK ( 0.04 sec)
c_5_Pu.inp - OK ( 0.03 sec)
c_5_ZrO2.inp - OK ( 0.04 sec)
c_7_AgZn.inp - OK ( 0.04 sec)
c_7_BiI3.inp - OK ( 0.03 sec)
c_7_cubane.inp - OK ( 0.05 sec)
c_7_FeTiO3.inp - OK ( 0.04 sec)
c_7_PdAl.inp - OK ( 0.05 sec)
c_8_AlF3.inp - OK ( 0.04 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-sym-4 (168 of 270) done in 292.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-epr-2 (223 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-almo-eda
almo-eda-x.inp -85.963743073053323 OK ( 3.99 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-almo-eda (220 of 270) done in 9.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-ot-1-vib (224 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-sym-2
c_17_PtS.inp - OK ( 0.05 sec)
c_17_rutile.inp - OK ( 0.06 sec)
c_17_sCrFe.inp - OK ( 0.07 sec)
c_17_SeTl.inp - OK ( 0.06 sec)
c_17_Si2U3.inp - OK ( 0.05 sec)
c_17_SiU3.inp - OK ( 0.04 sec)
c_17_TCC.inp - OK ( 0.04 sec)
c_17_ThH2.inp - OK ( 0.04 sec)
c_17_V4Zn5.inp - OK ( 0.04 sec)
c_17_zircon.inp - OK ( 0.05 sec)
c_1_AsKSe2.inp - OK ( 0.04 sec)
c_1_FeS2.inp - OK ( 0.05 sec)
c_21_bainite.inp - OK ( 0.04 sec)
c_21_bquartz.inp - OK ( 0.04 sec)
c_21_CrSi2.inp - OK ( 0.04 sec)
c_21_Mg2Ni.inp - OK ( 0.04 sec)
c_22_Al5C3N.inp - OK ( 0.04 sec)
c_22_bgraphite.inp - OK ( 0.03 sec)
c_22_BN.inp - OK ( 0.03 sec)
c_22_moissanite4.inp - OK ( 0.05 sec)
c_22_moissanite6.inp - OK ( 0.06 sec)
c_22_wurzite.inp - OK ( 0.04 sec)
c_23_calcite.inp - OK ( 0.03 sec)
c_23_Fe2P.inp - OK ( 0.04 sec)
c_23_KAgCN2.inp - OK ( 0.05 sec)
c_24_aLa.inp - OK ( 0.04 sec)
c_24_AlB4Mg.inp - OK ( 0.05 sec)
c_24_AlCCr2.inp - OK ( 0.05 sec)
c_24_AlN3Ti4.inp - OK ( 0.06 sec)
c_24_AsTi.inp - OK ( 0.04 sec)
c_24_BNk.inp - OK ( 0.04 sec)
c_24_CaCu5.inp - OK ( 0.04 sec)
c_24_CaIn2.inp - OK ( 0.04 sec)
c_24_CMo.inp - OK ( 0.04 sec)
c_24_CoSn.inp - OK ( 0.04 sec)
c_24_Ctb.inp - OK ( 0.09 sec)
c_24_Cu2Te.inp - OK ( 0.03 sec)
c_24_CuS.inp - OK ( 0.05 sec)
c_24_graphite.inp - OK ( 0.05 sec)
c_24_hcpA3.inp - OK ( 0.04 sec)
c_24_idealo.inp - OK ( 0.04 sec)
c_24_InNi2.inp - OK ( 0.05 sec)
c_24_lavesC14.inp - OK ( 0.04 sec)
c_24_lavesC36.inp - OK ( 0.08 sec)
c_24_Li3N.inp - OK ( 0.04 sec)
c_24_LiBC.inp - OK ( 0.05 sec)
c_24_londsalite.inp - OK ( 0.04 sec)
c_24_MoS2.inp - OK ( 0.05 sec)
c_24_Na3As.inp - OK ( 0.06 sec)
c_24_Ni3Sn.inp - OK ( 0.04 sec)
c_24_NiAs.inp - OK ( 0.05 sec)
c_24_sHex.inp - OK ( 0.04 sec)
c_24_tridymite.inp - OK ( 0.06 sec)
c_24_W2B5.inp - OK ( 0.06 sec)
c_25_AgAuSe.inp - OK ( 0.04 sec)
c_25_AlPS4.inp - OK ( 0.05 sec)
c_25_BaS3.inp - OK ( 0.03 sec)
c_27_aIrV.inp - OK ( 0.04 sec)
c_27_aNp.inp - OK ( 0.04 sec)
c_27_aS.inp - OK ( 0.04 sec)
c_27_aU.inp - OK ( 0.03 sec)
c_27_bP.inp - OK ( 0.03 sec)
c_27_C3Cr7.inp - OK ( 0.06 sec)
c_27_CaCl2.inp - OK ( 0.03 sec)
c_27_CaTiO3.inp - OK ( 0.05 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-sym-2 (169 of 270) done in 292.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-elpa-qr (225 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-cdft-1
water-noconstraint.inp -17.09249024668600 OK ( 0.63 sec)
water-cdft-1.inp 7.980507208154 OK ( 0.19 sec)
water-cdft-2.inp 7.980507208154 OK ( 0.21 sec)
water-cdft-3.inp 7.980507208154 OK ( 0.18 sec)
water-cdft-4.inp 7.980507208154 OK ( 0.17 sec)
water-cdft-5.inp 7.980507208154 OK ( 0.18 sec)
water-cdft-6.inp 7.980507208154 OK ( 0.18 sec)
water-cdft-9.inp 9.993315307080 OK ( 1.58 sec)
water-cdft-7.inp 7.895327942825 OK ( 0.17 sec)
water-cdft-8.inp 7.980463707323 OK ( 0.18 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-cdft-1 (211 of 270) done in 51.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-all-electron (226 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QMMM/SE/regtest_2
nh3_g4x6_excl_mm.inp -0.913069017786E+01 OK ( 0.48 sec)
nh3_g4x6_excl_qm.inp -0.913127863162E+01 OK ( 0.60 sec)
water_colv_excl_mm.inp -0.128071776255E+02 OK ( 0.59 sec)
water_colv_excl_qm.inp -0.128078086386E+02 OK ( 0.54 sec)
water_fixd_excl_mm.inp -0.128094856912E+02 OK ( 0.39 sec)
water_fixd_excl_qm.inp -0.128087667071E+02 OK ( 0.64 sec)
water_g3x3_excl_mm.inp -0.128057061878E+02 OK ( 0.41 sec)
water_g3x3_excl_qm.inp -0.128090813557E+02 OK ( 0.50 sec)
Si_tersoff_qmmm.inp -3418.06809308961238 OK ( 2.21 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QMMM/SE/regtest_2 (212 of 270) done in 48.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-hybrid-1 (227 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-md-lgvregion
langevin_regions-1.inp -34.28350497030232 OK ( 0.46 sec)
langevin_regions-2.inp -34.29678091855063 OK ( 0.50 sec)
langevin_regions-3.inp -34.28350497030397 OK ( 0.48 sec)
langevin_regions-4.inp -34.28727330165425 OK ( 0.47 sec)
langevin_regions-5.inp -34.36743843099276 OK ( 0.82 sec)
langevin_regions-6.inp -34.36335813030949 OK ( 0.84 sec)
langevin_regions-7.inp -34.37404120268169 OK ( 0.95 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-md-lgvregion (216 of 270) done in 38.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/FARMING/regtest-1 (228 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-sym-5
c_8_aquartz.inp - OK ( 0.04 sec)
c_8_Fe2P.inp - OK ( 0.04 sec)
c_8_gSe.inp - OK ( 0.04 sec)
c_8_Ni3S2.inp - OK ( 0.03 sec)
c_9_LiNbO3.inp - OK ( 0.05 sec)
c_9_moissanite.inp - OK ( 0.03 sec)
c_9_NiS.inp - OK ( 0.03 sec)
c_s24_CrCl3.inp - OK ( 0.04 sec)
G_C1.inp - OK ( 0.03 sec)
G_C2h.inp - OK ( 0.02 sec)
G_C2.inp - OK ( 0.04 sec)
G_C2v.inp - OK ( 0.03 sec)
G_C3h.inp - OK ( 0.04 sec)
G_C3.inp - OK ( 0.03 sec)
G_C3v.inp - OK ( 0.04 sec)
G_C4h.inp - OK ( 0.04 sec)
G_C4.inp - OK ( 0.04 sec)
G_C4v.inp - OK ( 0.03 sec)
G_C5h.inp - OK ( 0.03 sec)
G_C5.inp - OK ( 0.03 sec)
G_C5v.inp - OK ( 0.02 sec)
G_C6h.inp - OK ( 0.03 sec)
G_C6.inp - OK ( 0.03 sec)
G_C6v.inp - OK ( 0.03 sec)
G_C7h.inp - OK ( 0.03 sec)
G_C7.inp - OK ( 0.03 sec)
G_C7v.inp - OK ( 0.03 sec)
G_C8h.inp - OK ( 0.03 sec)
G_C8.inp - OK ( 0.03 sec)
G_C8v.inp - OK ( 0.02 sec)
G_Ci.inp - OK ( 0.03 sec)
G_Cinfv.inp - OK ( 0.02 sec)
G_Cs.inp - OK ( 0.03 sec)
G_D2d.inp - OK ( 0.02 sec)
G_D2h.inp - OK ( 0.03 sec)
G_D2.inp - OK ( 0.03 sec)
G_D3d.inp - OK ( 0.03 sec)
G_D3h.inp - OK ( 0.03 sec)
G_D3.inp - OK ( 0.03 sec)
G_D4d.inp - OK ( 0.03 sec)
G_D4h.inp - OK ( 0.03 sec)
G_D4.inp - OK ( 0.03 sec)
G_D5d.inp - OK ( 0.03 sec)
G_D5h.inp - OK ( 0.03 sec)
G_D5.inp - OK ( 0.04 sec)
G_D6d.inp - OK ( 0.03 sec)
G_D6h.inp - OK ( 0.03 sec)
G_D6.inp - OK ( 0.03 sec)
G_D7d.inp - OK ( 0.03 sec)
G_D7h.inp - OK ( 0.04 sec)
G_D7.inp - OK ( 0.04 sec)
G_D8d.inp - OK ( 0.03 sec)
G_D8h.inp - OK ( 0.03 sec)
G_D8.inp - OK ( 0.04 sec)
G_Dinfh.inp - OK ( 0.03 sec)
G_Ih.inp - OK ( 0.03 sec)
G_I.inp - OK ( 0.04 sec)
G_Kh.inp - OK ( 0.03 sec)
G_Oh.inp - OK ( 0.04 sec)
G_O.inp - OK ( 0.02 sec)
G_S4.inp - OK ( 0.03 sec)
G_S6.inp - OK ( 0.03 sec)
G_S8.inp - OK ( 0.03 sec)
G_Td.inp - OK ( 0.04 sec)
G_Th.inp - OK ( 0.04 sec)
G_T.inp - OK ( 0.03 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-sym-5 (171 of 270) done in 293.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/TMC/regtest_ana_post_proc (229 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-elpa-qr
si128-elpa.inp 0.24150048519604 OK ( 0.79 sec)
si128-elpa-qr.inp 0.24150048519604 OK ( 0.77 sec)
si128-elpa-qr-unsafe.inp 0.24150048519604 OK ( 0.67 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-elpa-qr (225 of 270) done in 15.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/FE/regtest-1 (230 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-all-electron
H2O-xrd.inp -9.9999991403 OK ( 0.55 sec)
H2O-rhotot-cube.inp -9.9999990366 OK ( 0.69 sec)
NO2-rhotot-cube.inp -1.0000002244 OK ( 1.32 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-all-electron (226 of 270) done in 16.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/Fist/regtest-9 (231 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-epr-2
NO2-EPR-1.inp -0.346227E-02 OK ( 4.15 sec)
NO2-EPR-2.inp -0.252508E-02 OK ( 1.63 sec)
NO2-EPR-3.inp -0.358442E-02 OK ( 2.24 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-epr-2 (223 of 270) done in 22.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-ot-refine-3 (232 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/Fist/regtest-10
ar3_angvel_zero_000.inp -0.189300330270E-03 OK ( 0.11 sec)
ar3_angvel_zero_001.inp -0.281894421237E-03 OK ( 0.18 sec)
ar3_angvel_zero_002.inp -0.187969911467E-03 OK ( 0.10 sec)
water_2_angvel_zero_000.inp 0.419276310080E-02 OK ( 0.12 sec)
water_2_angvel_zero_001.inp 0.434526284501E-02 OK ( 0.20 sec)
water_2_angvel_zero_002.inp 0.654998307196E-03 OK ( 0.12 sec)
nh3-meta-0.inp 0.110355972496E+00 OK ( 0.49 sec)
nh3-meta-1.inp 0.239548069118E-01 OK ( 0.45 sec)
nh3-meta-2.inp 0.646119453294E-02 OK ( 0.44 sec)
nh3-meta-3.inp 0.256487807803E-02 OK ( 0.49 sec)
nh3-meta-4.inp 0.152944525814E-01 OK ( 0.80 sec)
c60_pl_pl_angl1_restr.inp -0.148068455776E+02 OK ( 0.83 sec)
c60_pl_pl_angl2_restr.inp -0.147676373113E+02 OK ( 0.84 sec)
c60_meta_lagr.inp -0.146982914564E+02 OK ( 0.20 sec)
2gly_mtd_rp_dp_rmsd.inp -0.286918916536E+00 OK ( 0.42 sec)
2gly_mtd_rprmsd.inp -0.283975150003E+00 OK ( 0.39 sec)
2gly_mtd_dprmsd.inp -0.287254064957E+00 OK ( 0.39 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/Fist/regtest-10 (209 of 270) done in 84.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/Fist/regtest-11 (233 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-hybrid-1
H2O-hybrid-bhandh.inp -75.90482120088583 OK ( 1.05 sec)
H2O-hybrid-bhandhlyp.inp -76.33558053104164 OK ( 0.90 sec)
H2O-hybrid-pbe0.inp -76.31995335312679 OK ( 1.10 sec)
H2O-hybrid-b3lyp.inp -76.37338940401860 OK ( 1.04 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-hybrid-1 (227 of 270) done in 23.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-as (234 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/Fist/regtest-8
G87.inp -0.145433971013E+01 OK ( 1.08 sec)
G87_2.inp -0.145433971013E+01 OK ( 1.08 sec)
G96.inp -0.136974966200E+01 OK ( 1.10 sec)
G96_ei_scale.inp -0.145768067252E+01 OK ( 1.03 sec)
water.inp -0.217671791223E-04 OK ( 0.53 sec)
water_vel.inp 0.326955141887E-03 OK ( 0.69 sec)
water_2.inp 0.210987116850E-02 OK ( 0.52 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/Fist/regtest-8 (218 of 270) done in 38.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-rtp-1 (235 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-ot-1-vib
H2O-VIB-MS-INT-1.inp 0.010078 OK ( 0.56 sec)
H2O-VIB-MS-INT-2.inp 0.010078 OK ( 0.61 sec)
vib-mixed.inp 2160.693948 OK ( 1.72 sec)
dip-mixed.inp -17.248506334912960 OK ( 0.53 sec)
vib-int-mixed.inp 2284.489403 OK ( 5.22 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-ot-1-vib (224 of 270) done in 32.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/Fist/regtest-13 (236 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/SE/regtest-3-3
wfn_ex1.inp -636.12635377881350 OK ( 1.08 sec)
wfn_ex2.inp -636.12635360966556 OK ( 0.99 sec)
wfn_ex3.inp -636.12635356503245 OK ( 1.28 sec)
wfn_ex4.inp -636.12635359100238 OK ( 1.31 sec)
H2O-4.inp -636.04298707892872 OK ( 2.28 sec)
LiH.inp 1.04528094398E+01 OK ( 0.22 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/SE/regtest-3-3 (222 of 270) done in 35.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-nmr-3 (237 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/Fist/regtest-1-1
Si_1000.inp -0.170183162315E+03 OK ( 0.18 sec)
pot_input.inp 0.427871243040E-01 OK ( 0.07 sec)
pot_bond.inp 0.183201063777E-01 OK ( 0.06 sec)
pot_bend.inp 0.639901811696E-02 OK ( 0.06 sec)
pot_ub.inp 0.295925973407E-02 OK ( 0.06 sec)
pot_tor.inp 0.118778830725E-01 OK ( 0.06 sec)
pot_onfo.inp -0.135101556757E-04 OK ( 0.05 sec)
pot_onfo_elec.inp -0.135101556757E-04 OK ( 0.06 sec)
gmax.inp -0.108299222629E+01 OK ( 0.07 sec)
argon_wildcard.inp -0.209634929499E+00 OK ( 0.09 sec)
argon_muc.inp -0.417066334171E+00 OK ( 0.60 sec)
argon_muc-r.inp -0.419092358902E+00 OK ( 0.64 sec)
argon.inp -0.211229963864E+00 OK ( 0.67 sec)
argon_npt.inp -0.205974024480E+00 OK ( 0.51 sec)
water_1.inp 0.374760458659E-02 OK ( 1.07 sec)
water_1_res_1.inp 0.280676726224E-02 OK ( 0.15 sec)
water_1_res_2.inp 0.906352439916E-02 OK ( 0.13 sec)
water_1_res_3.inp 0.801094550498E-02 OK ( 0.10 sec)
water_2.inp 0.268336530288E-02 OK ( 0.62 sec)
water_2_rescaleF.inp 0.938701018854E+00 OK ( 0.60 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/Fist/regtest-1-1 (206 of 270) done in 95.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/NEB/regtest-2 (238 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/FE/regtest-1
Solv_alch_chng.inp -0.736767743388E+01 OK ( 1.13 sec)
Solv_alch_chng_dist.inp -0.736767743388E+01 OK ( 1.50 sec)
Solv_alch_chng_simpl.inp -0.736767743388E+01 OK ( 1.25 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/FE/regtest-1 (230 of 270) done in 19.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-cdft-3-1 (239 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-as
h2o.inp -17.12434837130643 OK ( 0.60 sec)
be.inp -14.49107600944470 OK ( 2.39 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-as (234 of 270) done in 12.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-mom-1 (240 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/Fist/regtest-14
argon-nve.inp -0.174623742212E+00 OK ( 0.52 sec)
argon-nose.inp -0.169562375558E+00 OK ( 0.59 sec)
argon-csvr.inp -0.170032262039E+00 OK ( 0.64 sec)
argon-gle.inp -0.178882251343E+00 OK ( 0.59 sec)
argon-gle_r.inp -0.170320310333E+00 OK ( 0.58 sec)
water_mm3.inp 0.003534941656640 OK ( 0.02 sec)
lamol.inp 0.808816509404E+00 OK ( 0.53 sec)
imp_test_11.inp 0.804574647188983 OK ( 0.03 sec)
imp_test_12.inp 0.804574647188983 OK ( 0.04 sec)
imp_test_21.inp 0.804574647188983 OK ( 0.04 sec)
imp_test_22.inp 0.804574647188983 OK ( 0.02 sec)
opbend_test.inp 3.691532536434223 OK ( 0.05 sec)
11_exvdw_12_exei.inp 1.750198649929874 OK ( 0.04 sec)
11_exvdw_11_exei.inp -3.230293212724743 OK ( 0.04 sec)
12_exvdw_12_exei.inp 1.313453412771052 OK ( 0.03 sec)
12_exvdw_12_exei_list_1.inp -3.667038449883563 OK ( 0.04 sec)
12_exvdw_12_exei_list_1_check.inp -3.667038449883563 OK ( 0.03 sec)
12_exvdw_12_exei_list_2.inp 1.750198649929874 OK ( 0.04 sec)
12_exvdw_12_exei_list_2_c.inp 1.750198649929874 OK ( 0.04 sec)
12_exvdw_12_exei_list_empty.inp -3.230293212724743 OK ( 0.03 sec)
H2O-1-fues.inp 0.015367750775911 OK ( 0.04 sec)
ignore.inp -0.911636536623E-06 OK ( 0.07 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/Fist/regtest-14 (208 of 270) done in 99.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/NEB/regtest-1 (241 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-nmr-3
ch2o-nmr-nics-1.inp 0.189640E+04 OK ( 1.90 sec)
h2o-nmr-nics-1.inp 0.624978E+02 OK ( 1.05 sec)
no-gapw-nics.inp 0.165243E+05 OK ( 0.76 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-nmr-3 (237 of 270) done in 18.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-pao-3 (242 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/FARMING/regtest-1
farming-1.inp - OK ( 0.74 sec)
farming-2.inp - OK ( 0.18 sec)
farming-3.inp - OK ( 0.30 sec)
farming-4.inp - OK ( 0.66 sec)
farming-5.inp - OK ( 0.63 sec)
farming-6.inp - OK ( 0.26 sec)
farming-7.inp - OK ( 0.26 sec)
farming-8.inp - OK ( 0.51 sec)
farming-9.inp - OK ( 0.10 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/FARMING/regtest-1 (228 of 270) done in 43.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/optimize_input/regtest-1 (243 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/TMC/regtest_ana_post_proc
TMC_ana_create_traj_without_ana.inp - OK ( 0.65 sec)
TMC_ana_density.inp 0.13965929400215982 OK ( 0.17 sec)
TMC_ana_G_R.inp 5.1211942058198472E-003 OK ( 0.07 sec)
TMC_ana_dip_cl.inp - OK ( 0.15 sec)
TMC_ana_deviation.inp 0.76812571375286065 OK ( 0.17 sec)
TMC_ana_all.inp 0.76812571375286065 OK ( 0.41 sec)
TMC_ana_extend_trajectory.inp - OK ( 0.63 sec)
TMC_ana_restart.inp 0.75766069922260437 OK ( 0.46 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/TMC/regtest_ana_post_proc (229 of 270) done in 38.00 sec
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-cdft-2
HeH-noconstraint.inp -3.01067446615106 OK ( 0.57 sec)
He+-noconstraint.inp -2.05007934458407 OK ( 0.27 sec)
H-noconstraint.inp -0.45734465780303 OK ( 0.25 sec)
HeH-cdft-1.inp 1.200733561962 OK ( 0.22 sec)
HeH-cdft-2.inp 1.599542796625 OK ( 0.27 sec)
HeH-cdft-3.inp 1.415849431284 OK ( 0.16 sec)
HeH-cdft-4.inp 1.707100731286 OK ( 0.22 sec)
HeH-cdft-9.inp -0.000000000000 OK ( 0.28 sec)
HeH-cdft-5.inp 0.1451730892928 OK ( 0.37 sec)
HeH-cdft-6.inp 0.1451730892928 OK ( 0.39 sec)
HeH-cdft-7.inp 0.1451730892928 OK ( 0.33 sec)
HeH-cdft-8.inp 1.415849431284 OK ( 0.20 sec)
HeH-cdft-10.inp -0.000000000000 OK ( 0.30 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-cdft-2 (219 of 270) done in 62.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-spin-spin-1 (244 of 270)
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-properties/resp (245 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QMMM/QS/regtest-2-erf
H2O-qmmm-gauss-14-geep-2.inp -12.90417644796133 OK ( 0.17 sec)
H2O-qmmm-gauss-14-geep-3.inp -12.90712061195514 OK ( 0.21 sec)
H2O-qmmm-gauss-14-geep-4.inp -12.90733560861445 OK ( 0.18 sec)
H2O-qmmm-gauss-14-geep-5.inp -12.92642686633616 OK ( 0.15 sec)
H2O-qmmm-gauss-14-geep-6.inp -12.92230602229930 OK ( 0.15 sec)
H2O-qmmm-gauss-14-geep-7.inp -12.91849696653134 OK ( 0.16 sec)
H2O-qmmm-gauss-14-geep-8.inp -12.91621682584141 OK ( 0.16 sec)
H2O-qmmm-gauss-14-geep-9.inp -12.91437166178052 OK ( 0.16 sec)
H2O-qmmm-gauss-14-geep-10.inp -12.91328069125533 OK ( 0.19 sec)
H2O-qmmm-gauss-14-geep-11.inp -12.91297474164520 OK ( 0.18 sec)
H2O-qmmm-gauss-14-geep-12.inp -12.91332340554817 OK ( 0.19 sec)
H2O-qmmm-gauss-14-geep-13.inp -12.91325023093019 OK ( 0.21 sec)
H2O-qmmm-gauss-14-geep-14.inp -12.91299456138502 OK ( 0.34 sec)
H2O-qmmm-gauss-14-geep-15.inp -12.91325018773296 OK ( 1.23 sec)
H2O-qmmm-gauss-14-geep-16.inp -12.91325925146000 OK ( 1.11 sec)
H2O-qmmm-gauss-14-geep-17.inp -12.91336718381622 OK ( 1.17 sec)
H2O-qmmm-gauss-14-geep-18.inp -12.91336753630967 OK ( 1.57 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QMMM/QS/regtest-2-erf (215 of 270) done in 84.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-nmr-2 (246 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-cdft-3-1
HeH-noconstraint.inp -3.01067446615106 OK ( 0.68 sec)
HeH-cdft-state-1.inp 0.048406444545 OK ( 0.69 sec)
HeH-cdft-state-2-reversed.inp -1.819391902441 OK ( 0.88 sec)
HeH-mixed-cdft-reversed-1.inp 616.641603573601 OK ( 0.30 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-cdft-3-1 (239 of 270) done in 20.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/SE/regtest-3-1 (247 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-rtp-1
H2plus-rtp.inp -0.52809706564927 OK ( 0.80 sec)
H2plus-rtp-1.inp -0.52809706564927 OK ( 0.37 sec)
H2-rtp.inp -0.90223968349592 OK ( 0.56 sec)
H2-emd.inp -0.902240019418E+00 OK ( 0.77 sec)
H2plus-emd-1.inp -0.650541653984E+00 OK ( 0.47 sec)
H2plus-emd.inp -0.640455127882E+00 OK ( 0.76 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-rtp-1 (235 of 270) done in 30.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/Fist/regtest-field (248 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/NEB/regtest-1
2gly_B-NEB.inp -0.25722568774979 OK ( 0.82 sec)
2gly_CI-NEB.inp -0.18925537289876 OK ( 0.71 sec)
2gly_EB-NEB.inp 49.32408422891255 OK ( 0.75 sec)
2gly_IT-NEB.inp 0.38518828458707 OK ( 0.59 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/NEB/regtest-1 (241 of 270) done in 22.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/FE/regtest-3 (249 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QMMM/QS/regtest-2-swave
H2O-qmmm-gauss-14-geep-2.inp -12.90734521130155 OK ( 0.14 sec)
H2O-qmmm-gauss-14-geep-3.inp -12.91283408329367 OK ( 0.14 sec)
H2O-qmmm-gauss-14-geep-4.inp -12.91058208429832 OK ( 0.18 sec)
H2O-qmmm-gauss-14-geep-5.inp -12.94682754744067 OK ( 0.15 sec)
H2O-qmmm-gauss-14-geep-6.inp -12.92452860733210 OK ( 0.16 sec)
H2O-qmmm-gauss-14-geep-7.inp -12.92123918723888 OK ( 0.16 sec)
H2O-qmmm-gauss-14-geep-8.inp -12.91960951301399 OK ( 0.16 sec)
H2O-qmmm-gauss-14-geep-9.inp -12.91867786990624 OK ( 0.19 sec)
H2O-qmmm-gauss-14-geep-10.inp -12.91834967974049 OK ( 0.17 sec)
H2O-qmmm-gauss-14-geep-11.inp -12.91820135888067 OK ( 0.18 sec)
H2O-qmmm-gauss-14-geep-12.inp -12.91847144760113 OK ( 0.19 sec)
H2O-qmmm-gauss-14-geep-13.inp -12.91841635716511 OK ( 0.20 sec)
H2O-qmmm-gauss-14-geep-14.inp -12.91812153531944 OK ( 0.20 sec)
H2O-qmmm-gauss-14-geep-15.inp -12.91839103491299 OK ( 0.28 sec)
H2O-qmmm-gauss-14-geep-16.inp -12.91855954616843 OK ( 0.31 sec)
H2O-qmmm-gauss-14-geep-17.inp -12.91861259601989 OK ( 0.46 sec)
H2O-qmmm-gauss-14-geep-18.inp -12.91839462799045 OK ( 3.06 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QMMM/QS/regtest-2-swave (217 of 270) done in 81.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-optbas (250 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/NEB/regtest-2
2gly_DIIS-OEP-NEB.inp -1.27851383607203 OK ( 0.66 sec)
2gly_DIIS-NEB.inp -2.62726002521104 OK ( 0.97 sec)
2gly_DIIS-SD-NEB.inp -0.92697352460280 OK ( 0.51 sec)
2gly_DIIS-SD-2.inp -1.06490775790853 OK ( 0.71 sec)
2gly_DIIS-DNEB.inp -1.91989337360663 OK ( 0.78 sec)
2gly_DIIS-SM.inp 1.75820641299328 OK ( 0.75 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/NEB/regtest-2 (238 of 270) done in 31.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-elpa (251 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-nmr-2
He_nmr_full.inp 0.198894E+03 OK ( 2.13 sec)
he2_bug_disp.inp 0.144732E+03 OK ( 0.53 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-nmr-2 (246 of 270) done in 12.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-linearscaling (252 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-elpa
H2O-6.inp -17.14603641519601 OK ( 0.17 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-elpa (251 of 270) done in 6.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/SWARM/regtest-glbopt-1 (253 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-mom-1
h2o_pbe_gs.inp -17.22362524418281 OK ( 0.33 sec)
h2o_pbe_mom_s1.inp -16.95846444426306 OK ( 0.36 sec)
h2o_pbe_mom_s2.inp -16.85959056543659 OK ( 0.38 sec)
h2o_pbe_mom_s3.inp -16.81975343065713 OK ( 0.36 sec)
h2o_pbe_t1.inp -16.96729857610820 OK ( 0.42 sec)
h2o_pbe_mom_t2.inp -16.87080862224991 OK ( 0.33 sec)
h2o_pbe_mom_t3.inp -16.82720533371031 OK ( 0.34 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-mom-1 (240 of 270) done in 33.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/TAMC/regtest (254 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/Fist/regtest-field
efield.inp - OK ( 0.12 sec)
dfield.inp - OK ( 0.07 sec)
efield_md.inp 0.374760458659E-02 OK ( 0.59 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/Fist/regtest-field (248 of 270) done in 14.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS (255 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/FE/regtest-3
Solv_alch_chng.inp -0.729721409708E+01 OK ( 1.15 sec)
Solv_alch_chng_res.inp -0.714137181196E+01 OK ( 0.84 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/FE/regtest-3 (249 of 270) done in 12.00 sec
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/optimize_input/regtest-1
argon-ref.inp - OK ( 0.17 sec)
driver.inp 0.1072347063760515E+03 OK ( 0.34 sec)
driver-restart.inp 0.1076965059321598E+03 OK ( 0.56 sec)
driver-stride.inp 0.1072343388958498E+03 OK ( 0.29 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/optimize_input/regtest-1 (243 of 270) done in 20.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/NEB/regtest-3 (256 of 270)
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-lsroks (257 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-optbas
H2O-ref.inp -17.02896604845316 OK ( 0.39 sec)
opt-1.inp -.46916008E+03 OK ( 0.80 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-optbas (250 of 270) done in 12.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QMMM/QS/regtest-lrigpw (258 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-pao-3
He_ref.inp -2.889334869153417 OK ( 0.33 sec)
He_pao_initguess_exp.inp -2.888972913350859 OK ( 0.20 sec)
He_pao_initguess_fock.inp -2.888972913350859 OK ( 0.20 sec)
He_pao_initguess_rotinv.inp -2.888972913350859 OK ( 0.19 sec)
He_pao_initguess_gth.inp -2.888972913350859 OK ( 0.17 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-pao-3 (242 of 270) done in 24.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/FE/regtest-2 (259 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/Fist/regtest-13
pc-222.inp -0.176219641248E+02 OK ( 1.76 sec)
check_ex_14.inp 0.005020140884419 OK ( 0.05 sec)
test_ex_14.inp 0.005020140884419 OK ( 0.05 sec)
si_muc_cell_opt.inp -2.7222286209 OK ( 0.05 sec)
H2O2_auto_excl.inp 1.344430914415782 OK ( 0.02 sec)
H2O2_topo_excl.inp 1.351188670996930 OK ( 0.02 sec)
SF6_auto_excl.inp 0.036554090374405 OK ( 0.02 sec)
SF6_topo_excl.inp 0.050504879801888 OK ( 0.02 sec)
Pt_1H2O_eam_tersoff.inp -0.323317211983553 OK ( 0.05 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/Fist/regtest-13 (236 of 270) done in 43.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-fftw (260 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-properties/resp
CH3OH_nonperiodic.inp 4.418290 OK ( 0.23 sec)
CH3OH_periodic.inp 2.456029 OK ( 0.19 sec)
graphite.inp -1.073313 OK ( 0.31 sec)
CH3OH_periodic_repeat.inp -4.871712 OK ( 0.22 sec)
graphite_REPEAT.inp 0.006058 OK ( 0.27 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-properties/resp (245 of 270) done in 25.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/ATOM/regtest-libxc (261 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-lsroks
O2.inp -31.43642997434305 OK ( 0.70 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-lsroks (257 of 270) done in 6.00 sec
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-ot-refine-3
h2o_ot_lwdn_on_the_fly_l1.inp -17.13045715683766 OK ( 0.21 sec)
h2o_ot_poly_on_the_fly_l1.inp -17.13045715683766 OK ( 0.25 sec)
o2_ot_lwdn_on_the_fly_l1.inp -31.70815200232902 OK ( 0.36 sec)
o2_ot_poly_on_the_fly_l1.inp -31.70815200232898 OK ( 0.42 sec)
h2o_ot_refine_3.inp -17.08884672065215 OK ( 0.18 sec)
h2o_ot_refine_4.inp -17.11857283464191 OK ( 0.17 sec)
o2_ot_refine_3.inp -31.60858514413055 OK ( 0.29 sec)
o2_ot_refine_4.inp -31.58768162895354 OK ( 0.21 sec)
h2o_ot_precond_1.inp -16.05766867329450 OK ( 0.11 sec)
h2o_ot_precond_2.inp -16.06790080254981 OK ( 0.11 sec)
h2o_ot_precond_3.inp -16.02559849783376 OK ( 0.13 sec)
h2o_ot_precond_4.inp -15.85782186391538 OK ( 0.10 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-ot-refine-3 (232 of 270) done in 55.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-sto (262 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/Fist/regtest-9
H2O-32_NVT_CSVR_globF.inp -0.594494369558E+00 OK ( 0.24 sec)
H2O-32_NVT_CSVR_glob.inp -0.606158760439E+00 OK ( 0.20 sec)
H2O-32_NVT_CSVR_globR.inp -0.594494370364E+00 OK ( 0.14 sec)
H2O-32_NVT_CSVR_massF.inp -0.403115665698E+00 OK ( 0.23 sec)
H2O-32_NVT_CSVR_mass.inp -0.441280362084E+00 OK ( 0.24 sec)
H2O-32_NVT_CSVR_massR.inp -0.403115665698E+00 OK ( 0.15 sec)
H2O-32_NVT_CSVR_molF.inp -0.606477300601E+00 OK ( 0.23 sec)
H2O-32_NVT_CSVR_mol.inp -0.608903932690E+00 OK ( 0.19 sec)
H2O-32_NVT_CSVR_molR.inp -0.606477301121E+00 OK ( 0.13 sec)
H2O-32_NPT_CVSR.inp -0.599486060226E+00 OK ( 0.20 sec)
H2O-32_NPT_CVSR_R.inp -0.603458129778E+00 OK ( 0.14 sec)
H2O-32_NPT_CVSR_NOSE.inp -0.598703932963E+00 OK ( 0.20 sec)
H2O-32_NPT_CVSR_NOSE_R.inp -0.609158139561E+00 OK ( 0.12 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/Fist/regtest-9 (231 of 270) done in 58.00 sec
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS
C.inp -5.33863059845552 OK ( 1.47 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS (255 of 270) done in 7.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-ri-laplace-mp2-cubic (263 of 270)
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-dm-ls-scf-4 (264 of 270)
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-almo-trustr (265 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/SE/regtest-3-1
H2O-MNDO-2.inp -351.42145109555821 OK ( 0.12 sec)
H-0.inp -0.319258384771667 OK ( 0.08 sec)
H2-0.inp -0.993280881213762 OK ( 0.12 sec)
H2.inp -0.037305167769230 OK ( 0.09 sec)
H2O-MNDO.inp -12.913048351744976 OK ( 0.45 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/SE/regtest-3-1 (247 of 270) done in 23.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-nlmo (266 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/TAMC/regtest
dimer.inp -31.336010753940464 OK ( 2.29 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/TAMC/regtest (254 of 270) done in 8.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-hfx-ri (267 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QMMM/QS/regtest-lrigpw
C11H24-qmmm-gauss-0-lrigpw.inp -28.00745026097306 OK ( 0.55 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QMMM/QS/regtest-lrigpw (258 of 270) done in 5.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/Fist/regtest-gal19 (268 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-fftw
H2-big-1.inp -28.149134408983237 OK ( 0.31 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-fftw (260 of 270) done in 5.00 sec
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-linearscaling
test-shrt.inp - OK ( 0.28 sec)
w3-filter.inp -51.14051793253822 OK ( 0.47 sec)
w3-filter-2.inp -78.30555080313485 OK ( 0.16 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-linearscaling (252 of 270) done in 15.00 sec
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/NNP/regtest-1 (269 of 270)
Starting regression tests in /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-as-1 (270 of 270)
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/FE/regtest-2
Solv_alch_chng.inp -0.732003926645E+01 OK ( 0.80 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/FE/regtest-2 (259 of 270) done in 6.00 sec
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/NEB/regtest-3
2gly_IT-NEB.inp -0.25218198664269 OK ( 0.52 sec)
2gly_IT-NEB-res.inp 0.38518828458707 OK ( 0.52 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/NEB/regtest-3 (256 of 270) done in 10.00 sec
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-spin-spin-1
ch4-gapw-issc-1.inp - OK ( 0.47 sec)
ch4-gapw-issc-2.inp 0.1124123675278929E+01 OK ( 0.52 sec)
no-gapw-issc-1.inp 0.2411390355054544E+03 OK ( 0.60 sec)
nh3-issc-op-1.inp 0.1840828423510557E+02 OK ( 0.20 sec)
ch4-gapw-issc-pso-1.inp 0.386542E+01 OK ( 0.50 sec)
he-polar-1.inp 0.136258E+02 OK ( 0.20 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-spin-spin-1 (244 of 270) done in 30.00 sec
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/Fist/regtest-gal19
test_gal.inp -2.717713309171708 OK ( 0.24 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/Fist/regtest-gal19 (268 of 270) done in 6.00 sec
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/Fist/regtest-11
H2O-32_NVT_CSVR_gen1.inp -0.609208076083E+00 OK ( 0.15 sec)
H2O-32_NVT_CSVR_gen2.inp -0.532133592588E+00 OK ( 0.15 sec)
H2O-32_NVT_CSVR_gen3.inp -0.500113893497E+00 OK ( 0.16 sec)
H2O-32_NVT_NOSE_gen_noCNS0.inp -0.492823650978E+00 OK ( 0.14 sec)
H2O-32_NVT_CSVR_gen_noCNS1.inp -0.509272888286E+00 OK ( 0.19 sec)
H2O-32_NVT_CSVR_gen_noCNS1_R.inp -0.458244617541E+00 OK ( 0.12 sec)
H2O-32_NVT_CSVR_gen_noCNS2.inp -0.505086327342E+00 OK ( 0.20 sec)
H2O-32_NVT_CSVR_gen_noCNS2_R.inp -0.448996689945E+00 OK ( 0.14 sec)
H2O-32_NVT_NOSE_gen_noCNS1.inp -0.495791635301E+00 OK ( 0.18 sec)
H2O-32_NVT_NOSE_gen_noCNS1_R.inp -0.494111874054E+00 OK ( 0.14 sec)
H2O-32_NVT_NOSE_gen_noCNS2.inp -0.484511068410E+00 OK ( 0.18 sec)
H2O-32_NVT_NOSE_gen_noCNS2_R.inp -0.470407397710E+00 OK ( 0.14 sec)
H2O-32_NVT_CSVR_gen_noCNS3.inp -0.505086327342E+00 OK ( 0.16 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/Fist/regtest-11 (233 of 270) done in 57.00 sec
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/ATOM/regtest-libxc
He_4.inp -1.344281337758 OK ( 0.03 sec)
C_tpss_libxc.inp -37.642908568791 OK ( 0.18 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/ATOM/regtest-libxc (261 of 270) done in 7.00 sec
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-sto
H2O_t1.inp -75.65968909947146 OK ( 1.36 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-sto (262 of 270) done in 7.00 sec
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/SWARM/regtest-glbopt-1
LJ10_minhop_1.inp -0.26595092E-01 OK ( 0.29 sec)
LJ10_minhop_2.inp -0.28422125E-01 OK ( 0.18 sec)
LJ10_mincrawl_1.inp -0.28422172E-01 OK ( 0.78 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/SWARM/regtest-glbopt-1 (253 of 270) done in 14.00 sec
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/Fist/regtest-gauss
gsscs-gsscs.inp -0.157193249321371 OK ( 0.02 sec)
gss-gsscs.inp -0.178953914220066 OK ( 0.03 sec)
gss-gss.inp -0.141427140569007 OK ( 0.02 sec)
gss-pntcs.inp -0.166636417376163 OK ( 0.03 sec)
pntcs-gsscs.inp -0.206348926910702 OK ( 0.02 sec)
pntcs-pntcs.inp -0.202570939121215 OK ( 0.02 sec)
pnt-gsscs.inp -0.213789292944910 OK ( 0.02 sec)
pnt-gss.inp -0.191065289715061 OK ( 0.02 sec)
pnt-pntcs.inp -0.206857725628395 OK ( 0.02 sec)
pnt-pnt.inp -0.205901899421172 OK ( 0.04 sec)
gcd.gcd.inp -0.237489897094127 OK ( 0.03 sec)
gcd.pcd.inp -0.210803365501400 OK ( 0.03 sec)
gc_.gcd.inp -0.195304427242750 OK ( 0.03 sec)
gc_.gq_.inp -0.240496263356152 OK ( 0.03 sec)
gc_.pcd.inp -0.186788602367862 OK ( 0.02 sec)
g_d.g_d.inp 0.002890736790409 OK ( 0.02 sec)
g_d.p_d.inp 0.001676117356686 OK ( 0.02 sec)
pcd.gcd.inp -0.210803365501400 OK ( 0.03 sec)
pcd.pcd.inp -0.247802765044786 OK ( 0.02 sec)
pc_.gcd.inp -0.186788602367862 OK ( 0.04 sec)
pc_.gq_.inp -0.212546527552354 OK ( 0.03 sec)
pc_.pcd.inp -0.190337985083343 OK ( 0.02 sec)
pc_.pq_.inp -0.251871329336476 OK ( 0.02 sec)
p_d.g_d.inp 0.001676117356686 OK ( 0.04 sec)
p_d.p_d.inp 0.003912081049702 OK ( 0.01 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/Fist/regtest-gauss (221 of 270) done in 92.00 sec
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-nlmo
pipek_C6H6.inp 177.2020586603 OK ( 3.28 sec)
Si-nlmos.inp 118.5296581662 OK ( 3.06 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-nlmo (266 of 270) done in 12.00 sec
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-ri-laplace-mp2-cubic
RI_laplace_cubic_MP2_H2O.inp -17.006591086719688 OK ( 2.60 sec)
RI_laplace_cubic_MP2_CH3.inp -7.262098964943450 OK ( 3.05 sec)
RI_laplace_cubic_MP2_CH3_svd.inp -7.262098964943447 OK ( 3.31 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-ri-laplace-mp2-cubic (263 of 270) done in 15.00 sec
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/NNP/regtest-1
H2O-64_NNP_MD.inp 0.375124218267E+04 OK ( 0.90 sec)
H2O_C-NNP_MD.inp 0.586488095231E+02 OK ( 0.20 sec)
H2O-64_C-NNP_MD.inp 0.375124235844E+04 OK ( 0.95 sec)
H2O-64_C-NNP_MD-NpT-numeric.inp 0.375124841615E+04 OK ( 4.50 sec)
H2O-64_C-NNP_biased_MD.inp 0.375124232248E+04 OK ( 0.96 sec)
H2O-64_C-NNP_biased_MD_restart.inp 0.375124124406E+04 OK ( 0.96 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/NNP/regtest-1 (269 of 270) done in 17.00 sec
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-dm-ls-scf-4
H2O-dft-ls-DEFAULTS.inp -17.031737705910469 OK ( 0.25 sec)
H2O-dft-ls-NEWTONSCHULZ.inp -17.031737705910469 OK ( 0.25 sec)
H2O-dft-ls-PROOT3.inp -17.031737715858103 OK ( 0.23 sec)
H2O-dft-ls-PROOT4.inp -17.031737702676050 OK ( 0.24 sec)
H2O-dft-ls-PROOT5.inp -17.031737600350326 OK ( 0.29 sec)
H2O-dft-ls-NEWTONSCHULZ3.inp -17.031737706154345 OK ( 0.26 sec)
H2O-dft-ls-NEWTONSCHULZ4.inp -17.031737706154345 OK ( 0.23 sec)
H2O-dft-ls-NEWTONSCHULZ5.inp -17.031737706154345 OK ( 0.24 sec)
H2O-dft-ls-NEWTONSCHULZ6.inp -17.031737706154267 OK ( 0.23 sec)
H2O-dft-ls-NEWTONSCHULZ7.inp -17.031737706160786 OK ( 0.23 sec)
H2O-dft-ls-NEWTONSCHULZ-SYMMETRIC.inp -17.031737705910469 OK ( 0.22 sec)
H2O-dft-ls-SUBMATRIX-NS.inp -17.031737705910469 OK ( 0.28 sec)
H2O-dft-ls-SUBMATRIX-NS3.inp -17.031737706154345 OK ( 0.22 sec)
H2O-dft-ls-SUBMATRIX-DIRECT.inp -17.031737706154345 OK ( 0.23 sec)
H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ.inp -17.031737706154352 OK ( 0.21 sec)
H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ-LOWMEM.inp -17.031737706154345 OK ( 0.23 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-dm-ls-scf-4 (264 of 270) done in 18.00 sec
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-almo-trustr
BN-cg.inp -101.701385725782870 OK ( 1.80 sec)
FHchain-dogleg.inp -99.282984855903976 OK ( 6.78 sec)
water-ionic-md-cauchy.inp -33.942337065602523 OK ( 1.63 sec)
ice-block-diag-trustr.inp -137.557304501038288 OK ( 4.12 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-almo-trustr (265 of 270) done in 22.00 sec
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-hfx-ri
H2O-hfx-coulomb.inp -75.93799524358261 OK ( 2.54 sec)
H2O-hfx-identity.inp -75.70775582868285 OK ( 1.63 sec)
H2O-hfx-periodic-ri-truncated.inp -66.83226303450861 OK ( 2.78 sec)
H2O-hybrid-b3lyp.inp -76.15358900493838 OK ( 0.42 sec)
CH-hfx-ri-mo.inp -37.91967383839890 OK ( 0.45 sec)
CH-hfx-ri-rho.inp -38.26006228350734 OK ( 3.08 sec)
CH3-ADMM.inp -7.36918928538441 OK ( 2.05 sec)
CH3-hfx-converged.inp -7.21317273073686 OK ( 5.98 sec)
Ne-hybrid-periodic-shortrange.inp -772.82989949187981 OK ( 5.52 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-hfx-ri (267 of 270) done in 35.00 sec
>>> /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-as-1
h2_gapw_2-2.inp -1.12703481947358 OK ( 1.28 sec)
h2_gapw_2-2.inp 4.08762365 OK ( 1.07 sec)
h2_gapw_2-3.inp -1.12703481947358 OK ( 1.17 sec)
h2_gapw_2-3.inp 6.34129968 OK ( 1.25 sec)
h2_gapw_2-4.inp -1.12703481947358 OK ( 1.29 sec)
h2_gapw_2-4.inp 10.57997133 OK ( 1.19 sec)
h2_gapw_pp_2-2.inp -1.12609343153655 OK ( 1.12 sec)
h2_gapw_pp_2-2.inp 4.08439200 OK ( 1.03 sec)
h2_gapw_pp_2-3.inp -1.12609343153655 OK ( 1.33 sec)
h2_gapw_pp_2-3.inp 6.33490411 OK ( 1.18 sec)
h2_gapw_pp_2-4.inp -1.12609343153655 OK ( 1.29 sec)
h2_gapw_pp_2-4.inp 10.58497448 OK ( 1.41 sec)
h2_gpw_pp_2-2.inp -1.12622646044780 OK ( 1.10 sec)
h2_gpw_pp_2-2.inp 4.08480362 OK ( 0.91 sec)
h2_gpw_pp_2-3.inp -1.12622646044780 OK ( 0.96 sec)
h2_gpw_pp_2-3.inp 6.33542725 OK ( 0.93 sec)
h2_gpw_pp_2-4.inp -1.12622646044780 OK ( 1.05 sec)
h2_gpw_pp_2-4.inp 10.58532335 OK ( 1.16 sec)
h2o_gapw_2-2.inp -76.01197041050609 OK ( 1.65 sec)
h2o_gapw_2-2.inp 77.48403361 OK ( 1.64 sec)
ch2_gapw_2-3.inp -38.91914381184173 OK ( 2.71 sec)
ch2_gapw_2-3.inp 50.38752107 OK ( 2.71 sec)
ch2_gapw_pp_2-3.inp -6.51646227467094 OK ( 2.56 sec)
ch2_gapw_pp_2-3.inp 17.95445655 OK ( 2.83 sec)
ch2_gpw_pp_2-3.inp -6.51682932586237 OK ( 2.46 sec)
ch2_gpw_pp_2-3.inp 17.95513412 OK ( 2.41 sec)
<<< /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/tests/QS/regtest-as-1 (270 of 270) done in 58.00 sec
--------------------------------------------------------------------------
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/usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/QS/regtest-mp2-lr/H2O-mp2-gpw-lr.inp.out :
ENERGY| Total FORCE_EVAL : ref = -16.964068900743456 new = -16.964157811106002
relative error : 5.24107141e-06 > numerical tolerance = 1e-8
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/usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/QS/regtest-mp2-grad/H2O_grad_mme.inp.out :
ENERGY| Total FORCE_EVAL : ref = -16.766973106034889 new = -16.766973179926271
relative error : 4.40696011e-09 > numerical tolerance = 4e-09
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/usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/QS/regtest-gpw-4/H2O-debug-5.inp.out :
DIPOLE : CheckSum = : ref = -0.535129866059 new = -0.535129784296E+00
relative error : 1.52790972e-07 > numerical tolerance = 4e-10
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/usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/QS/regtest-gpw-4/H2O-debug-6.inp.out :
DIPOLE : CheckSum = : ref = -0.535125994114 new = -0.535125912351E+00
relative error : 1.52792078e-07 > numerical tolerance = 4e-10
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/usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/QS/regtest-rma/H2O-OT-ASPC-1.inp.out :
Total energy: : ref = -17.13993294716181 new = -17.13993294752109
relative error : 2.09615073e-11 > numerical tolerance = 4e-14
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/usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/QS/regtest-rma/H2O-OT-ASPC-1_clusters.inp.out :
Total energy: : ref = -17.13993294716182 new = -17.13993294752100
relative error : 2.09557035e-11 > numerical tolerance = 4e-14
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/usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/QS/regtest-rma/H2O-6.inp.out :
Total energy: : ref = -17.14603641576940 new = -17.14603641519600
relative error : 3.34421827e-11 > numerical tolerance = 2e-14
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/usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/QS/regtest-mp2-4/H2O_NO_HFX.inp.out :
ENERGY| Total FORCE_EVAL : ref = -17.253519557463612 new = -17.291361075981477
relative error : 2.18846384e-03 > numerical tolerance = 2e-13
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/usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/QS/regtest-admm-3/admm_dbcsr_thread_dist.inp.out :
Total energy: : ref = -217.925807548683224 new = -217.92590113460403
relative error : 4.29439182e-07 > numerical tolerance = 3e-07
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/usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/QS/regtest-mp2-2/H2O-02.inp.out :
ENERGY| Total FORCE_EVAL : ref = -17.157097357548857 new = -17.181101307831909
relative error : 1.39711360e-03 > numerical tolerance = 2e-13
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--------------------------------------------------------------------------
regtesting location summary file: /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/summary.txt
regtesting location error_summary file: /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/error_summary
regtesting location memory_summary file: /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16/memory_summary
regtesting location output dir: /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/TEST-local-tortin-psmp-2021-01-14_09-25-16
regtesting location last dir: /usr/zupo/local/ntcad/cp2k-8.1/regtesting/local-tortin/psmp/LAST-local-tortin-psmp
--------------------------------- Timings --------------------------------
Plot: name="timings", title="Timing Distribution", ylabel="time [s]"
PlotPoint: name="100th_percentile", plot="timings", label="100th %ile", y=38.95, yerr=0.0
PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=10.74499999999999, yerr=0.0
PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=7.040399999999991, yerr=0.0
PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=4.606999999999998, yerr=0.0
PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=3.02, yerr=0.0
PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=1.76, yerr=0.0
--------------------------------- Summary --------------------------------
Number of FAILED tests 0
Number of WRONG tests 10
Number of CORRECT tests 3437
Total number of tests 3447
GREPME 0 10 3437 0 3447 X
Summary: correct: 3437 / 3447; wrong: 10; 23min
Status: FAILED
--------------------------------------------------------------------------
Regtest took 1405.00 seconds.
--------------------------------------------------------------------------
Thu Jan 14 09:48:40 CET 2021
*************************** testing ended ********************************
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