[CP2K-user] cp2k poor extra node parallelization
Maxim Khomenko
khomen... at gmail.com
Wed Mar 25 10:26:51 UTC 2020
Dear colleagues!
I met an issue of poor extra node parallelization using the cp2k H20-64
benchmark while the HFX-3 benchmark was ok. I attach the output of the
tests below. H2O-64.ns1 was run on 64 cores of a single node and took 108
seconds and H2O-64.ns12 is the same on two nodes and it took 1277 seconds.
The HFX-3 benchmark scales through nodes with a very good efficiency of
85%. HFX-64-ns2 ran on 64 core of one node and took 18348 seconds while
HFX-256 took 5395 sec on 256 cores of 4 nodes. Comparing H2O-64 output
shows that they are identical but the average size of mpi_wait is much
higher at the extra node run. Can someone comment on that issue? I saw a similar
question <https://groups.google.com/forum/#!starred/cp2k/2LI3YtlJYcg> (but
not the same) on this forum with no answer.
I installed prerequisites without libxsmm, libvdwxc and sirius but
toolchain returned successfully:
./install_cp2k_toolchain.sh --with-libxsmm=no --with-libvdwxc=no
--with-sirius=no
Then I successfully compiled the popt version of cp2k. I attach a make test
log where almost all tests went ok.
make -j 64 ARCH=local VERSION=popt >make.log 2>&1
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Discovering programs ...
cd /home/max/bin/cp2k-7.1.0/regtesting/local/popt; /home/max/bin/cp2k-7.1.0/tools/regtesting/do_regtest -quick -arch local -version popt -cp2kdir ../../../
WARNING: stale lockfile in directory /home/max/bin/cp2k-7.1.0/regtesting/local/popt/LAST-local-popt
continuing regtest
*************************** testing started ******************************
started on Tue Feb 25 16:51:23 GMT-3 2020
configuration: local-popt
regtesting location summary file: /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/summary.txt
regtesting location error_summary file: /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/error_summary
regtesting location memory_summary file: /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/memory_summary
regtesting location output dir: /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23
regtesting location last dir: /home/max/bin/cp2k-7.1.0/regtesting/local/popt/LAST-local-popt
---------------------------- Settings ------------------------------------
maxtasks = 64
numprocs = 2
OMP_NUM_THREADS = 1
cp2k_run_prefix = mpiexec --bind-to none -np 2
cp2k_run_postfix =
cp2k_prefix = mpiexec --bind-to none -np 2 /home/max/bin/cp2k-7.1.0/regtesting/local/popt/../../..//exe/local/cp2k.popt
cp2k_postfix =
cp2k_version = popt
dir_triplet = local
job_max_time = 400
leakcheck = NO
doretest = no
nobuild = build
quick = quick
noreset = reset
shard = 1 / 1
skiptest = noskiptest
do_unit_test = yes
farming = no
maxbuildtasks = 64
--------------------------- GIT ------------------------------------------
CommitSHA: <N/A>
--------------------------- Resource limits ------------------------------
/home/max/bin/cp2k-7.1.0/tools/regtesting/do_regtest: line 782: prlimit: command not found
--------------------------- SELinux --------------------------------------
SELinux is installed and is Disabled
--------------------------- Preparations ---------------------------------
Quick testing, no realclean
--------------------------- ARCH-file ------------------------------------
CC = /home/max/bin/cp2k-7.1.0/tools/toolchain/install/gcc-8.3.0/bin/gcc
CXX = /home/max/bin/cp2k-7.1.0/tools/toolchain/install/gcc-8.3.0/bin/g++
AR = ar -r
FC = mpif90
LD = mpif90
#
DFLAGS = -D__parallel -D__FFTW3 -D__LIBINT -D__LIBXC -D__SCALAPACK -D__ELPA -D__SPGLIB
#
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 -Werror=uninitialized -Wno-maybe-uninitialized -Wuse-without-only
#
FCDEBFLAGS = -ffree-form -std=f2008 -fimplicit-none
CFLAGS = -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops $(PROFOPT) -I'/home/max/bin/cp2k-7.1.0/tools/toolchain/install/mpich-3.3/include' -I'/home/max/bin/cp2k-7.1.0/tools/toolchain/install/openblas-0.3.6/include' -I'/home/max/bin/cp2k-7.1.0/tools/toolchain/install/fftw-3.3.8/include' -I'/home/max/bin/cp2k-7.1.0/tools/toolchain/install/SpFFT-0.9.8/include' -I'/home/max/bin/cp2k-7.1.0/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/home/max/bin/cp2k-7.1.0/tools/toolchain/install/libxc-4.3.4/include' -I'/home/max/bin/cp2k-7.1.0/tools/toolchain/install/elpa-2019.05.001/include/elpa-2019.05.001/modules' -I'/home/max/bin/cp2k-7.1.0/tools/toolchain/install/elpa-2019.05.001/include/elpa-2019.05.001/elpa' -I'/home/max/bin/cp2k-7.1.0/tools/toolchain/install/gsl-2.5/include' -I/home/max/bin/cp2k-7.1.0/tools/toolchain/install/spglib-1.12.2/include -I/home/max/bin/cp2k-7.1.0/tools/toolchain/install/hdf5-1.10.4/include $(DFLAGS)
FCFLAGS = -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops $(PROFOPT) -I'/home/max/bin/cp2k-7.1.0/tools/toolchain/install/mpich-3.3/include' -I'/home/max/bin/cp2k-7.1.0/tools/toolchain/install/openblas-0.3.6/include' -I'/home/max/bin/cp2k-7.1.0/tools/toolchain/install/fftw-3.3.8/include' -I'/home/max/bin/cp2k-7.1.0/tools/toolchain/install/SpFFT-0.9.8/include' -I'/home/max/bin/cp2k-7.1.0/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/home/max/bin/cp2k-7.1.0/tools/toolchain/install/libxc-4.3.4/include' -I'/home/max/bin/cp2k-7.1.0/tools/toolchain/install/elpa-2019.05.001/include/elpa-2019.05.001/modules' -I'/home/max/bin/cp2k-7.1.0/tools/toolchain/install/elpa-2019.05.001/include/elpa-2019.05.001/elpa' -I'/home/max/bin/cp2k-7.1.0/tools/toolchain/install/gsl-2.5/include' -I/home/max/bin/cp2k-7.1.0/tools/toolchain/install/spglib-1.12.2/include -I/home/max/bin/cp2k-7.1.0/tools/toolchain/install/hdf5-1.10.4/include $(FCDEBFLAGS) $(WFLAGS) $(DFLAGS)
#
LDFLAGS = $(FCFLAGS) -Wl,--enable-new-dtags -L'/home/max/bin/cp2k-7.1.0/tools/toolchain/install/mpich-3.3/lib' -Wl,-rpath='/home/max/bin/cp2k-7.1.0/tools/toolchain/install/mpich-3.3/lib' -L'/home/max/bin/cp2k-7.1.0/tools/toolchain/install/openblas-0.3.6/lib' -Wl,-rpath='/home/max/bin/cp2k-7.1.0/tools/toolchain/install/openblas-0.3.6/lib' -L'/home/max/bin/cp2k-7.1.0/tools/toolchain/install/fftw-3.3.8/lib' -Wl,-rpath='/home/max/bin/cp2k-7.1.0/tools/toolchain/install/fftw-3.3.8/lib' -L'/home/max/bin/cp2k-7.1.0/tools/toolchain/install/SpFFT-0.9.8/lib' -Wl,-rpath='/home/max/bin/cp2k-7.1.0/tools/toolchain/install/SpFFT-0.9.8/lib' -L'/home/max/bin/cp2k-7.1.0/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/lib' -L'/home/max/bin/cp2k-7.1.0/tools/toolchain/install/libxc-4.3.4/lib' -Wl,-rpath='/home/max/bin/cp2k-7.1.0/tools/toolchain/install/libxc-4.3.4/lib' -L'/home/max/bin/cp2k-7.1.0/tools/toolchain/install/scalapack-2.0.2/lib' -Wl,-rpath='/home/max/bin/cp2k-7.1.0/tools/toolchain/install/scalapack-2.0.2/lib' -L'/home/max/bin/cp2k-7.1.0/tools/toolchain/install/elpa-2019.05.001/lib' -Wl,-rpath='/home/max/bin/cp2k-7.1.0/tools/toolchain/install/elpa-2019.05.001/lib' -L'/home/max/bin/cp2k-7.1.0/tools/toolchain/install/gsl-2.5/lib' -Wl,-rpath='/home/max/bin/cp2k-7.1.0/tools/toolchain/install/gsl-2.5/lib' -L'/home/max/bin/cp2k-7.1.0/tools/toolchain/install/spglib-1.12.2/lib' -Wl,-rpath='/home/max/bin/cp2k-7.1.0/tools/toolchain/install/spglib-1.12.2/lib' -L'/home/max/bin/cp2k-7.1.0/tools/toolchain/install/hdf5-1.10.4/lib' -Wl,-rpath='/home/max/bin/cp2k-7.1.0/tools/toolchain/install/hdf5-1.10.4/lib'
LIBS = -lsymspg -lelpa -lscalapack -lxcf03 -lxc -lint2 -lfftw3_mpi -lfftw3 -lmpi -lmpicxx -lopenblas -lstdc++
#
FYPPFLAGS = -n --line-marker-format=gfortran5
-------------------------- Build-Tools -----------------------------------
=========== FC (popt) ===========
mpif90 --version
GNU Fortran (GCC) 8.3.0
Copyright (C) 2018 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 (popt) ===========
/home/max/bin/cp2k-7.1.0/tools/toolchain/install/gcc-8.3.0/bin/gcc --version
gcc (GCC) 8.3.0
Copyright (C) 2018 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 (popt) ===========
ar V
GNU ar version 2.20.51.0.2-5.36.el6 20100205
Copyright 2009 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 (popt) ==========
make --version
GNU Make 3.81
Copyright (C) 2006 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.
This program built for x86_64-redhat-linux-gnu
========= Python (popt) =========
/usr/bin/env python --version
Python 3.8.1
----------------------- External Modules ---------------------------------
DBCSR Version: 2.0.1 (2019-11-15)
---------------------------- Modules -------------------------------------
No Modulefiles Currently Loaded.
------------------------ compiling cp2k ----------------------------------
make -j 64 ARCH=local VERSION=popt
(make output is written to /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/make.out)
make -j 64 ARCH=local VERSION=popt went fine (0 warnings)
------------------------ regtesting cp2k ---------------------------------
------------------------- dynamic libraries linked -----------------------
ldd /home/max/bin/cp2k-7.1.0/regtesting/local/popt/../../..//exe/local/cp2k.popt :
linux-vdso.so.1 => (0x00007fff68400000)
libsymspg.so.1 => /home/max/bin/cp2k-7.1.0/tools/toolchain/install/spglib-1.12.2/lib/libsymspg.so.1 (0x00007f1168200000)
libfftw3_mpi.so.3 => /home/max/bin/cp2k-7.1.0/tools/toolchain/install/fftw-3.3.8/lib/libfftw3_mpi.so.3 (0x00007f1167fe8000)
libfftw3.so.3 => /home/max/bin/cp2k-7.1.0/tools/toolchain/install/fftw-3.3.8/lib/libfftw3.so.3 (0x00007f1167d10000)
libmpi.so.12 => /home/max/bin/cp2k-7.1.0/tools/toolchain/install/mpich-3.3/lib/libmpi.so.12 (0x00007f11677d0000)
libmpicxx.so.12 => /home/max/bin/cp2k-7.1.0/tools/toolchain/install/mpich-3.3/lib/libmpicxx.so.12 (0x00007f11675a8000)
libopenblas.so.0 => /home/max/bin/cp2k-7.1.0/tools/toolchain/install/openblas-0.3.6/lib/libopenblas.so.0 (0x00007f1166920000)
libstdc++.so.6 => /home/max/bin/cp2k-7.1.0/tools/toolchain/install/gcc-8.3.0/lib64/libstdc++.so.6 (0x00007f1166588000)
libmpifort.so.12 => /home/max/bin/cp2k-7.1.0/tools/toolchain/install/mpich-3.3/lib/libmpifort.so.12 (0x00007f1166348000)
libgfortran.so.5 => /home/max/bin/cp2k-7.1.0/tools/toolchain/install/gcc-8.3.0/lib64/libgfortran.so.5 (0x00007f1165f38000)
libm.so.6 => /lib64/libm.so.6 (0x00000037b3800000)
libgcc_s.so.1 => /home/max/bin/cp2k-7.1.0/tools/toolchain/install/gcc-8.3.0/lib64/libgcc_s.so.1 (0x00007f1165d00000)
libquadmath.so.0 => /home/max/bin/cp2k-7.1.0/tools/toolchain/install/gcc-8.3.0/lib64/libquadmath.so.0 (0x00007f1165ac0000)
libc.so.6 => /lib64/libc.so.6 (0x00000037b3000000)
libxml2.so.2 => /usr/lib64/libxml2.so.2 (0x00000037bac00000)
libpthread.so.0 => /lib64/libpthread.so.0 (0x00000037b3400000)
librt.so.1 => /lib64/librt.so.1 (0x00000037b4000000)
/lib64/ld-linux-x86-64.so.2 (0x00000037b2800000)
libz.so.1 => /lib64/libz.so.1 (0x00000037b3c00000)
libdl.so.2 => /lib64/libdl.so.2 (0x00000037b2c00000)
--------------------------------------------------------------------------
Copying tests into working directory ... df: unrecognized option '--output=target'
Try `df --help' for more information.
done!
CP2K supports: cp2kflags: libint fftw3 libxc elpa parallel mpi3 scalapack spglib
Skipping SIRIUS/regtest-1 : missing required feature : sirius
Skipping QS/regtest-rma : missing required feature : mpiranks==4
Skipping QS/regtest-pexsi : missing required feature : pexsi
Skipping QS/regtest-rma-3D : missing required feature : mpiranks==8
Skipping TMC/regtest_ana_on_the_fly : missing required feature : mpiranks>2
Skipping Fist/regtest-quip : missing required feature : quip
Skipping Fist/regtest-plumed2 : missing required feature : plumed2
Starting unit test in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/test/UNIT/libcp2k_unittest (1 of 246)
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-rs-dhft (2 of 246)
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-sos-mp2-lr (3 of 246)
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-rpa-lr (4 of 246)
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-mp2-lr (5 of 246)
Missing file TEST_FILES_RESET in QS/regtest-xastdp ?
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-xastdp (6 of 246)
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-negf (7 of 246)
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-negf-fft (8 of 246)
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-ri-rpa-axk (9 of 246)
Missing file TEST_FILES_RESET in QS/regtest-ri-rpa-rse ?
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-ri-rpa-rse (10 of 246)
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-cdft-hirshfeld-2 (11 of 246)
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-cdft-hirshfeld (12 of 246)
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-embed (13 of 246)
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-pod (14 of 246)
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-debug (15 of 246)
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-cdft-diag (16 of 246)
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/xTB/regtest-1 (17 of 246)
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/xTB/regtest-2 (18 of 246)
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/xTB/regtest-3 (19 of 246)
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/xTB/regtest-4 (20 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/UNIT/libcp2k_unittest
libcp2k_unittest - OK ( 3.00 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/UNIT/libcp2k_unittest (1 of 246) done in 3.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/xTB/regtest-5 (21 of 246)
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-almo-strong (22 of 246)
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-elpa-2 (23 of 246)
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-cdft-5 (24 of 246)
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/Pimd/regtest-1 (25 of 246)
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/Pimd/regtest-2 (26 of 246)
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-mp2-grad (27 of 246)
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-kp-2 (28 of 246)
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-pao-2 (29 of 246)
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-tddfpt-2 (30 of 246)
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-p-efield (31 of 246)
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-mp2-stress (32 of 246)
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-ri-rpa (33 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-elpa-2
H2O-elpa-redistribute.inp -16.973327967225572 OK ( 0.64 sec)
H2O-elpa-redistribute-forced.inp -16.973327967225572 OK ( 0.88 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-elpa-2 (23 of 246) done in 4.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-kg (34 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-cdft-hirshfeld
HeH-noconstraint.inp -3.01067446615057 OK ( 2.60 sec)
He+-noconstraint.inp -2.05007934458371 OK ( 0.92 sec)
H-noconstraint.inp -0.45734465780295 OK ( 0.98 sec)
HeH-cdft-1.inp 1.135281644087 OK ( 0.76 sec)
HeH-cdft-2.inp 1.681172869381 OK ( 0.63 sec)
HeH-cdft-3.inp 1.197176192765 OK ( 0.67 sec)
HeH-cdft-4.inp 1.567706385954 OK ( 0.73 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-cdft-hirshfeld (12 of 246) done in 16.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-gpw-4 (35 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-rs-dhft
CH3-rsLDAlrMP2.inp -6.235769997143378 OK ( 8.64 sec)
H2O-srLDAlrMP2.inp -14.953293495365966 OK ( 7.67 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-rs-dhft (2 of 246) done in 19.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-gpw-8 (36 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-ri-rpa-rse
RI_RPA_RSE_H2_minus.inp -1.006685757775048 OK ( 15.48 sec)
Cubic_RPA_RSE_H2.inp -1.174786326067125 OK ( 3.66 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-ri-rpa-rse (10 of 246) done in 21.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-gpw-2-3 (37 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-cdft-hirshfeld-2
HeH-noconstraint.inp -3.01067446615057 OK ( 3.18 sec)
HeH-cdft-state-1.inp 0.161058337228 OK ( 2.24 sec)
HeH-cdft-state-2.inp 1.849710969900 OK ( 5.96 sec)
HeH-mixed-cdft-1.inp 204.357138289178 OK ( 1.16 sec)
HeH-mixed-cdft-2.inp 154.149819064010 OK ( 1.17 sec)
HeH-mixed-cdft-3.inp -2.80477609770105 OK ( 1.22 sec)
HeH-mixed-cdft-8.inp 204.357138289178 OK ( 0.84 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-cdft-hirshfeld-2 (11 of 246) done in 24.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-sccs-3 (38 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-sos-mp2-lr
H2O-sos-mp2-cubic-lr.inp -16.861102426455489 OK ( 15.31 sec)
H2O-sos-mp2-lr.inp -16.861066997408102 OK ( 12.70 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-sos-mp2-lr (3 of 246) done in 31.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-gpw-5 (39 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/xTB/regtest-4
H2O-32-xtb-ls-1.inp -46.141216327563718 OK ( 2.13 sec)
H2O-32-xtb-ls-2.inp -46.150675466684632 OK ( 1.13 sec)
H2O-32-xtb-ls-3.inp -92.315985245115897 OK ( 0.94 sec)
H2O-32-xtb-ls-4.inp -92.315984055511180 OK ( 1.00 sec)
H2O-32-xtb-ls-5.inp -92.315984901303693 OK ( 1.15 sec)
H2O-32-xtb-ls-6.inp -92.315984055511180 OK ( 1.06 sec)
H2O-32-xtb-ls-7.inp -92.315984880743031 OK ( 1.08 sec)
H2O-32-xtb-ls-8.inp -92.315984904028056 OK ( 1.45 sec)
H2O-xtb-tc2-1.inp -92.315984177974542 OK ( 0.97 sec)
H2O-xtb-tc2-2.inp -92.315984177974997 OK ( 1.04 sec)
H2O-32-xtb-trs4.inp -46.150675498716282 OK ( 0.64 sec)
H2O-32-xtb-trs4-dyn.inp -46.150675498716282 OK ( 0.64 sec)
h2o_vib.inp 1465.664690 OK ( 2.54 sec)
tmol.inp -41.908538858132438 OK ( 1.35 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/xTB/regtest-4 (20 of 246) done in 33.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-hfx (40 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-ri-rpa-axk
RPA_AXK_H2O.inp -17.230507411407963 OK ( 16.48 sec)
RPA_AXK_H2O_svd.inp -17.230359328504306 OK ( 17.38 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-ri-rpa-axk (9 of 246) done in 36.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-hfx-2 (41 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-cdft-5
He2H-noconstraint.inp -5.88335521102481 OK ( 1.66 sec)
He2H-cdft-state-1a.inp 1.594524947124 OK ( 2.89 sec)
He2H-cdft-state-1b.inp 0.515235783265 OK ( 6.16 sec)
He2H-cdft-state-2a.inp 1.994632273722 OK ( 5.54 sec)
He2H-cdft-state-2b.inp 1.852668458844 OK ( 3.11 sec)
He2H-mixed-cdft-1.inp -6.84813719607280 OK ( 1.95 sec)
He2H-mixed-cdft-2.inp -7.90368524079613 OK ( 2.29 sec)
He2H-mixed-cdft-3.inp -5.78009324696126 OK ( 2.10 sec)
He2H-mixed-cdft-4.inp -6.73674733985413 OK ( 8.40 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-cdft-5 (24 of 246) done in 44.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/Fist/regtest-7-1 (42 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-mp2-lr
H2O-mp2-direct-lr.inp -76.049579373265885 OK ( 12.07 sec)
H2O-mp2-gpw-lr.inp -16.964068900743449 OK ( 5.77 sec)
H2O-ri-mp2-lr.inp -16.861821881785918 OK ( 7.85 sec)
H2O-ri-mp2-lr-mme.inp -16.856287095033295 OK ( 19.52 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-mp2-lr (5 of 246) done in 51.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-mom-2 (43 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-hfx-2
H2O-c.inp -16.68704759380188 OK ( 1.70 sec)
H2O-sl.inp -16.68704759380182 OK ( 2.22 sec)
H2O-lsd-c.inp -16.68704759380188 OK ( 1.57 sec)
H2O-lsd-sl.inp -16.68704759380181 OK ( 2.04 sec)
H2O-lsd-c_ic.inp -16.68704759380188 OK ( 2.19 sec)
H2O-lsd-sl_ic.inp -16.68704759380181 OK ( 1.93 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-hfx-2 (41 of 246) done in 19.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-gw (44 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/xTB/regtest-3
NdF3.inp -16.30904020314352 OK ( 0.43 sec)
h2o_rtp.inp -5.76549019125161 OK ( 14.57 sec)
h2o_emd.inp -5.76683221361976 OK ( 4.97 sec)
si8_wan.inp -14.36403406798005 OK ( 2.40 sec)
si_kp.inp -14.75266668089120 OK ( 3.29 sec)
tmol.inp -41.90853885813241 OK ( 1.20 sec)
ch2o.inp -7.84456570305607 OK ( 0.46 sec)
ch2o_print.inp -7.84456570305607 OK ( 0.62 sec)
ch2o_cube.inp -7.84456570305607 OK ( 1.33 sec)
ch2o_dens.inp -7.84456570305607 OK ( 2.52 sec)
ch2o_loc.inp -13.55045387785811 OK ( 1.80 sec)
ch2o_mos.inp -7.84456570305607 OK ( 1.25 sec)
si_print.inp -14.75266668088233 OK ( 3.47 sec)
si_band.inp -14.75266668088233 OK ( 2.74 sec)
H2O-geo-pdos.inp -5.76984102059289 OK ( 0.56 sec)
graphite-stm.inp -7.91352193418517 OK ( 5.93 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/xTB/regtest-3 (19 of 246) done in 63.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-rel (45 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-rpa-lr
H2O-ri-rpa-lr.inp -16.847828959621655 OK ( 13.99 sec)
H2O-ri-rpa-lr-mme.inp -16.851159582018873 OK ( 6.02 sec)
H2O-rpa-axk-lr.inp -16.840956522834219 OK ( 16.33 sec)
H2O-rpa-cubic-lr.inp -16.867724875644047 OK ( 12.65 sec)
H2O-rpa-cubic-lr-mme.inp -16.857667482754074 OK ( 10.07 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-rpa-lr (4 of 246) done in 65.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-admm-qps (46 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-mp2-stress
H2O_stress_an.inp -6.50929700E+00 OK ( 10.22 sec)
H2O_stress_numdiag_mme.inp 7.69739707E-02 OK ( 11.77 sec)
H2_stress_num.inp -3.92969741E+00 OK ( 13.38 sec)
H2_stress_num_mme.inp -1.10026734E+00 OK ( 8.88 sec)
CH3_stress_an.inp 1.66383003E+01 OK ( 15.09 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-mp2-stress (32 of 246) done in 66.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-sccs-1 (47 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-negf-fft
li_chain_kp.inp - OK ( 66.72 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-negf-fft (8 of 246) done in 69.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-kp-1 (48 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-almo-strong
atomic-water.inp -33.939454719891785 OK ( 21.29 sec)
bn.inp -50.599959228858133 OK ( 17.11 sec)
BNH2-sheet.inp -13.641848381243719 OK ( 14.78 sec)
FH-chain.strong.inp -98.638850796080732 OK ( 10.56 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-almo-strong (22 of 246) done in 69.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-kp-3 (49 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-sccs-3
H2O_sccs_td_cd5.inp -17.22665379895256 OK ( 19.40 sec)
H2O_sccs_td_cd5_geo_opt.inp -17.22667238890012 OK ( 32.60 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-sccs-3 (38 of 246) done in 54.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-slab (50 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/xTB/regtest-1
ch2o.inp -7.84456570296343 OK ( 1.75 sec)
ch2o_geo.inp -7.84652942485171 OK ( 0.77 sec)
ch2o_lsd.inp -7.19650182424155 OK ( 3.00 sec)
ch2o_smear.inp -7.19650182424155 OK ( 4.02 sec)
tmol.inp -41.90853885813241 OK ( 1.13 sec)
h2.inp -1.03458111733093 OK ( 0.65 sec)
h2o-md.inp -185.14802701318169 OK ( 16.29 sec)
h2o_str.inp -5.76547341028092 OK ( 6.34 sec)
h2o-atprop.inp -185.16704903931222 OK ( 13.08 sec)
h2o-atprop0.inp -187.45499307089003 OK ( 2.05 sec)
si_geo.inp -14.55678348854956 OK ( 2.75 sec)
si_kp.inp -14.75431646498811 OK ( 32.92 sec)
h2o_dimer.inp -11.54506384130837 OK ( 2.84 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/xTB/regtest-1 (17 of 246) done in 101.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/ATOM/regtest-pseudo (51 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-negf
li_chain.inp - OK ( 114.33 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-negf (7 of 246) done in 116.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/DFTB/regtest-scc (52 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-kp-3
cc1.inp -45.38964266770497 OK ( 45.17 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-kp-3 (49 of 246) done in 48.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/DFTB/regtest-scc-2 (53 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/xTB/regtest-2
H2O-field-gopt.inp -5.76900010512329 OK ( 1.88 sec)
H2O-field-gopt-lsd.inp -5.76960970105321 OK ( 5.22 sec)
H2O-field.inp - OK ( 11.93 sec)
H2O-field-lsd.inp -5.76948986139990 OK ( 1.30 sec)
HF-field.inp -5.62817044142933 OK ( 3.61 sec)
HF-field-gopt.inp -5.66007154674783 OK ( 1.25 sec)
HF-field-debug.inp - OK ( 15.18 sec)
HF-dfilter-debug.inp - OK ( 12.56 sec)
HF-dfield-gopt.inp -5.66113975866984 OK ( 6.04 sec)
HF-dfield.inp -5.66099020967573 OK ( 3.54 sec)
HF-dfield-debug.inp - OK ( 36.88 sec)
HF-loc-field.inp -5.65286303322644 OK ( 0.61 sec)
HF-loc-field-gopt.inp -5.66976248345779 OK ( 1.90 sec)
HF-loc-field-debug.inp - OK ( 3.10 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/xTB/regtest-2 (18 of 246) done in 120.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-gpw-3 (54 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/xTB/regtest-5
AdeThyvdW.inp -58.89501875071196 OK ( 45.74 sec)
ice.inp -46.31849039679943 OK ( 13.93 sec)
ice2.inp -46.30633640977953 OK ( 26.90 sec)
Ru_geo.inp -7.01246011345669 OK ( 28.43 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/xTB/regtest-5 (21 of 246) done in 120.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-ot (55 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-mp2-grad
H2O_grad_mme.inp -16.766973106034527 OK ( 15.23 sec)
H2O_grad_gpw.inp -16.990049509892891 OK ( 15.49 sec)
H2_H2_no_freeHFX.inp -2.307711033963852 OK ( 8.42 sec)
O2_dyn.inp -31.519145469519394 OK ( 9.34 sec)
O2_dyn_mme.inp 0.50585916 OK ( 20.65 sec)
CH_dyn_screen.inp -5.700371305153487 OK ( 12.52 sec)
MOM_MP2_geoopt.inp -13.969020194022125 OK ( 11.20 sec)
H2O_MD_mme.inp -17.056807611794611 OK ( 17.10 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-mp2-grad (27 of 246) done in 120.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-gpw-1 (56 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-sccs-1
H2O_sccs_td_fft.inp -17.22606913258754 OK ( 44.30 sec)
H2O_sccs_td_cd5_fg.inp -17.23638536454363 OK ( 38.95 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-sccs-1 (47 of 246) done in 86.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-ps-implicit-2-1 (57 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-ri-rpa
RI_RPA_H2O.inp -17.145691221376183 OK ( 12.64 sec)
RI_RPA_H2O_overlap_metric.inp -17.145538849243920 OK ( 13.01 sec)
RI_RPA_CH3.inp -7.415612316023347 OK ( 20.38 sec)
RI_RPA_H2O_SYRK.inp -17.145691221376183 OK ( 14.31 sec)
RI_RPA_minimax_H_atom.inp -0.510122901484683 OK ( 9.79 sec)
RI_RPA_H2O_minimax.inp -17.145691263471385 OK ( 21.54 sec)
RI_RPA_H2O_PBE0.inp -17.122863632433702 OK ( 12.95 sec)
RI_RPA_H2O_PBE0_ADMM1.inp -17.125217824055682 OK ( 18.82 sec)
RI_RPA_H2O_Obara_Saika.inp -17.160204463745192 OK ( 10.97 sec)
RI_RPA_H2O_svd.inp -17.145632690184989 OK ( 12.38 sec)
RI_RPA_H2O_overlap_metric_svd.inp -17.145498315843959 OK ( 12.41 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-ri-rpa (33 of 246) done in 172.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-rtp-3 (58 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-gw
G0W0_H2O_PBE0.inp -17.092142638413115 OK ( 18.57 sec)
G0W0_H2O_PBE_ev_sc.inp -17.052375554351414 OK ( 14.84 sec)
G0W0_OH_PBE_ev_sc.inp -16.414924714765952 OK ( 14.51 sec)
G0W0_H2O_PBE_ev_sc_RI_HFX.inp -13.112415607707746 OK ( 14.43 sec)
G0W0_H2O_PBE_periodic.inp -17.143194694003292 OK ( 16.35 sec)
G0W0_H2O_PBE_pade.inp 16.22 OK ( 14.74 sec)
G0W0_OH_PBE_ev_sc_svd.inp -16.414906390706019 OK ( 16.79 sec)
G0W0_H2O_PBE_ev_sc_RI_HFX_svd.inp -13.112371113820741 OK ( 13.57 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-gw (44 of 246) done in 133.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-dft-vdw-corr-3 (59 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-xastdp
Ne-LDA-extRI_XAS.inp 833.277232 OK ( 30.27 sec)
Ne-LDA-e_range.inp 829.640328 OK ( 2.37 sec)
H2O-B3LYP-full.inp 519.570612 OK ( 12.39 sec)
H2O-B3LYP-full-restart.inp - OK ( 1.82 sec)
C2H2-PBE-ri_region.inp 269.849841 OK ( 24.79 sec)
Ne-pbc-shortrange.inp 890.494623 OK ( 6.69 sec)
Ne-pbc-shortrange-metric.inp 890.495800 OK ( 6.75 sec)
Ne-pbc-truncated.inp 890.773794 OK ( 9.75 sec)
Ne-pbc-truncated-metric.inp 890.780820 OK ( 13.69 sec)
SiH4-PBE0-admm-pseudo.inp 146.188189 OK ( 30.23 sec)
CH3-PBE-uks.inp 265.243216 OK ( 27.45 sec)
Ar-HF-2p-SOC-rcs.inp 261.348884 OK ( 4.55 sec)
Ar-HF-2p-SOC-os.inp 261.347343 OK ( 6.00 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-xastdp (6 of 246) done in 191.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/Fist/regtest-opt (60 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-gpw-5
si8_pmix.inp -31.29234300646948 OK ( 4.66 sec)
si8_kerker.inp -31.15224294850919 OK ( 5.46 sec)
si8_pulay.inp -31.16058546016060 OK ( 5.71 sec)
si8_broy.inp -31.14863007616836 OK ( 5.03 sec)
si8_pulay_md.inp -31.16148751725105 OK ( 19.89 sec)
si8_pulay_skip.inp -31.16145405088855 OK ( 8.70 sec)
si8_pulay_reduce.inp -31.16058546016074 OK ( 4.60 sec)
si8_pulay_restore.inp -31.16058546016060 OK ( 4.45 sec)
si8_pulay_inverse.inp -31.16058546016044 OK ( 4.61 sec)
si8_pulay_inv_dbcsr.inp -31.16058546015551 OK ( 4.67 sec)
si8_pulay_off.inp -33.01431207828860 OK ( 5.28 sec)
si8_pmix_nosmear_mocubes.inp -31.18760296982245 OK ( 5.27 sec)
si8_pulay_mocubes.inp -31.16058546016060 OK ( 4.73 sec)
si7c_kerker_test4.inp -32.89092890918084 OK ( 6.25 sec)
si7c_kerker_test4_nopmix.inp -32.96309487108207 OK ( 7.10 sec)
si7c_pulay_gapw.inp -32.83710556023753 OK ( 9.02 sec)
si7c_broy_gapw.inp -32.76991775855274 OK ( 10.48 sec)
si7c_broy_gapw_a04_atomic.inp -32.83664474205779 OK ( 11.43 sec)
si7c_broy_gapw_a04_restart.inp -32.70494373736453 OK ( 2.21 sec)
si7c_broy_gapw_a04_nopmix.inp -32.84202168871440 OK ( 11.21 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-gpw-5 (39 of 246) done in 164.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-hfx-block (61 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-slab
hbn3_1h2o_ff.inp 7.74956799 OK ( 32.67 sec)
hbn3_1h2o_ff_pyz.inp 29.86872919 OK ( 26.73 sec)
hbn3_1h2o_dipcor_ff.inp 13.98723226 OK ( 28.45 sec)
hbn3_1h2o_dipcor_ff_pyz.inp 31.32531993 OK ( 25.78 sec)
hbn3_1h2o_ff_pyz_2dps.inp 30.03289242 OK ( 24.75 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-slab (50 of 246) done in 144.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-ls-rtp (62 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-kp-1
c_1.inp -45.10384660417797 OK ( 13.64 sec)
c_2.inp -45.68042106170804 OK ( 35.83 sec)
c_3.inp -45.66762356228013 OK ( 12.34 sec)
c_4.inp -45.66762356228013 OK ( 15.61 sec)
c_5.inp -46.02680478900363 OK ( 8.41 sec)
c_6.inp -45.65758013574600 OK ( 7.76 sec)
c_gapw.inp -302.06260708401271 OK ( 19.42 sec)
c_gapwxc.inp -45.66746891705024 OK ( 16.85 sec)
cn_1.inp -49.27303752712405 OK ( 17.84 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-kp-1 (48 of 246) done in 159.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QMMM/SE/regtest-force-mixing (63 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-cdft-diag
He2-energy-diag.inp -4.892580810846814 OK ( 4.57 sec)
He2-cdft-diag-1.inp -4.526329437291813 OK ( 7.36 sec)
He2-cdft-diag-2.inp -4.526329530761156 OK ( 4.95 sec)
He2-mixed-cdft-diag-1.inp 444.493157682007 OK ( 2.69 sec)
He2-mixed-cdft-diag-2.inp 0.120864933677 OK ( 2.64 sec)
He2-mixed-cdft-diag-3.inp 444.493471275986 OK ( 2.81 sec)
He2-mixed-cdft-diag-5.inp 444.493471275986 OK ( 2.79 sec)
He2-mixed-cdft-diag-6.inp 34.273313989932 OK ( 2.99 sec)
He2-mixed-cdft-diag-7.inp 535.869873289154 OK ( 2.80 sec)
He2-cdft-alphabeta-diag-1.inp -3.044689112644144 OK ( 4.08 sec)
He2-cdft-alphabeta-diag-2.inp -3.044689417794395 OK ( 7.04 sec)
He2-mixed-cdft-alphabeta-diag-1.inp 5.100790093962 OK ( 2.70 sec)
He2-cdft-alphabeta-diag-md-1.inp -4.092821224520213 OK ( 54.46 sec)
He2-cdft-alphabeta-diag-md-2.inp -4.332289335492503 OK ( 21.10 sec)
He2-cdft-alphabeta-diag-md-3.inp -3.818257075421556 OK ( 38.80 sec)
He2-cdft-alphabeta-diag-md-4.inp -4.044764550174956 OK ( 32.30 sec)
He2-cdft-alphabeta-diag-3.inp -4.416814537401533 OK ( 15.96 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-cdft-diag (16 of 246) done in 228.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-xc (64 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-admm-qps
CH4-ADMMS-stress-tensor-analytical.inp -7.51798083291514 OK ( 15.03 sec)
CH4-ADMMS-stress-tensor-numerical.inp -7.51798083158438 OK ( 42.76 sec)
H2O-ADMMP-OPTX.inp -16.85527517093383 OK ( 5.41 sec)
H2O-ADMMS.inp -16.85334183947306 OK ( 6.04 sec)
H2O-ADMMQ_debug_forces.inp -16.86300163905325 OK ( 46.15 sec)
O2-triplett-ADMMP-debug_forces.inp -28.66538183257202 OK ( 45.17 sec)
O2-triplett-ADMMS.inp -31.21968910714783 OK ( 11.08 sec)
H2O-ADMMS-OPTX.inp -16.85655784132825 OK ( 4.62 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-admm-qps (46 of 246) done in 185.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-hfx-wfn-fitting (65 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-gpw-2-3
hcn_ts.inp -0.5846764180 OK ( 8.13 sec)
hcn_ts_r.inp 0.0841824090 OK ( 6.01 sec)
hcn_ts_kdimer.inp -0.0006648450 OK ( 6.56 sec)
hcn_ts_fix_e.inp -0.0641025082 OK ( 29.11 sec)
hcn_ts_fix_x.inp 1.2200000000 OK ( 13.24 sec)
hcn_ts_fix_y.inp -0.0003000000 OK ( 25.28 sec)
hcn_ts_fix_z.inp 0.0000000000 OK ( 12.79 sec)
hcn_md.inp -16.50121471893107 OK ( 9.42 sec)
hcn_meta_coord.inp -16.65113632018277 OK ( 10.66 sec)
hcn_meta_chaincoord.inp -16.64019903523842 OK ( 9.55 sec)
hcn_meta_chaincoord_kind.inp -16.64019903523842 OK ( 11.02 sec)
H2O_meta_pop.inp -17.15519753087938 OK ( 10.88 sec)
H2O_meta_langevin.inp -17.16840571295065 OK ( 10.99 sec)
Au13ico_mtd.inp -433.32355790137859 OK ( 20.77 sec)
Au12_rmsd_AB_mtd.inp -397.79481882169318 OK ( 12.27 sec)
Au12_rmsd_A_mtd.inp -397.77606915974104 OK ( 13.96 sec)
H2O-tpss_lsd.inp -34.34058398102034 OK ( 9.58 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-gpw-2-3 (37 of 246) done in 240.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-tddfpt (66 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-hfx
H2O-hfx-1.inp -75.88215405089177 OK ( 2.31 sec)
H2O-hfx-2.inp -75.88215405089177 OK ( 2.70 sec)
H2O-hfx-3.inp -75.90339016479514 OK ( 2.42 sec)
CH-hfx-md.inp -0.382647034597E+02 OK ( 7.07 sec)
CH-hfx-md-2.inp -0.382647034600E+02 OK ( 9.35 sec)
H2O_pw.inp -3.7204188635 OK ( 24.18 sec)
4H2O-disk.inp -301.75610704461383 OK ( 9.67 sec)
4H2O-mix-disk-ram.inp -301.75610704461383 OK ( 10.24 sec)
4H2O-mix-disk-ram-on-the-fly.inp -301.75610704461383 OK ( 21.72 sec)
H2O-hfx-emd.inp -0.168759280408E+02 OK ( 38.72 sec)
H2O-hfx-emd-restart.inp -0.168759280409E+02 OK ( 27.16 sec)
H2O-hfx-emd-ngs.inp -0.154149025813E+02 OK ( 17.71 sec)
H2O-hfx-atprop.inp -16.95511512921174 OK ( 2.83 sec)
H2O-hfx-ls-emd.inp -0.168398027926E+02 OK ( 10.82 sec)
H2O-hfx-ls-rtp.inp -16.83980778496521 OK ( 5.43 sec)
H2O-hfx-ls-rtp-bch.inp -16.83980778496522 OK ( 5.67 sec)
H2O-hfx-ls-emd-bch.inp -0.168398023991E+02 OK ( 10.33 sec)
H2O-hfx-ls-emd-ngs.inp -0.167496522883E+02 OK ( 14.70 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-hfx (40 of 246) done in 244.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-libxc (67 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-gpw-8
bug_ai_moments.inp 0.28412117 OK ( 1.17 sec)
si8_broy_stm.inp -30.92831595105481 OK ( 5.42 sec)
si8_broy_wc.inp 1902.3464113357 OK ( 5.32 sec)
si8_broy_wc_crazy.inp 149.4749285604 OK ( 4.82 sec)
si8_broy_wc_crazy_ene.inp 154.1072048902 OK ( 4.80 sec)
si8_broy_dav_t300.inp -30.97124289402287 OK ( 5.23 sec)
si8_broy_dav_t300_r.inp -31.06536104800011 OK ( 6.95 sec)
si8_broy_dav_t5000_r.inp -31.15851464123804 OK ( 5.00 sec)
si8_broy_dav_t300_lsd.inp -30.97300207092922 OK ( 8.77 sec)
si8_broy_std_md.inp -31.06548770704122 OK ( 15.15 sec)
si8_broy_dav_md.inp -31.07283550679454 OK ( 14.66 sec)
si8_broy_davsparse_md.inp -31.06607603272723 OK ( 12.73 sec)
si8_broy_ch.inp -30.95911274380948 OK ( 11.31 sec)
mao_1.inp -34.30168601782022 OK ( 19.62 sec)
mao_2.inp -34.30168601782022 OK ( 20.62 sec)
mao_3.inp -34.30168601782022 OK ( 41.09 sec)
mao_4.inp -16.76483187199739 OK ( 23.68 sec)
mao_5.inp -17.15424637319672 OK ( 5.74 sec)
local_energy.inp -34.30165995964956 OK ( 8.55 sec)
local_stress.inp -31.06560242710610 OK ( 20.09 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-gpw-8 (36 of 246) done in 261.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-ps-implicit-2-2 (68 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-ot
C2H4-init.inp -12.67942274233262 OK ( 0.89 sec)
C2H4.inp -13.40449179372097 OK ( 4.17 sec)
He2_ddapc_constraint.inp -5.12409717641075 OK ( 3.84 sec)
He2_ddapc_constraint-2.inp -45.93919613188552 OK ( 4.38 sec)
He2_ddapc_constraint-3.inp -6.83736408140835 OK ( 4.76 sec)
He2_none.inp -5.14307655580282 OK ( 1.89 sec)
He2_none_full_all.inp -5.14633419449010 OK ( 5.14 sec)
He2_none_full_single.inp -5.14635296460524 OK ( 3.41 sec)
He2_none_full_inverse.inp -5.14635321494470 OK ( 4.65 sec)
He2_lumos.inp - OK ( 10.87 sec)
H2O-geo-ot-evals.inp -16.79779859561384 OK ( 1.87 sec)
H2O-geo-ot-mols.inp -33.56384349082010 OK ( 3.15 sec)
H2O-geo-ot-pdos.inp -17.11010057083328 OK ( 7.16 sec)
H2O-geo-pdos.inp -17.11090886162136 OK ( 15.04 sec)
H2O-geo-pdos_comp.inp -17.11090886166301 OK ( 6.86 sec)
H2O-geo-ot-pdos-lumo-comp.inp -17.11010057083328 OK ( 8.30 sec)
H2O-geo-pdos_comp_list.inp -17.11090886166301 OK ( 7.56 sec)
H2O-geo-ot-lumo-all.inp -17.08951226957502 OK ( 7.37 sec)
sic_ddapc_rt.inp -13.49756230181610 OK ( 1.68 sec)
He2_ddapc_constraint-4.inp -5.11306984458309 OK ( 3.58 sec)
H2-BECKE-MD.inp -1.22343353229853 OK ( 13.04 sec)
H2-diffBECKE-ET_coupling.inp -1.242579463115981 OK ( 8.16 sec)
sic_energy.inp -16.68885651350375 OK ( 0.90 sec)
C2H4-elf.inp -13.40989428665441 OK ( 2.85 sec)
He_a_xyz.inp -2.79892971636464 OK ( 0.39 sec)
He_a_xz.inp -2.79892418663783 OK ( 0.39 sec)
He_a_yz.inp -2.79892418663783 OK ( 0.46 sec)
He_a_xy.inp -2.79892418663782 OK ( 0.38 sec)
He_a_x.inp -2.79892988624903 OK ( 0.75 sec)
He_a_y.inp -2.79892988624903 OK ( 0.48 sec)
He_a_z.inp -2.79892988624904 OK ( 0.47 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-ot (55 of 246) done in 166.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QMMM/QS/regtest-1 (69 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-rel
h2o-1.inp -75.93975427734057 OK ( 9.77 sec)
h2o-2.inp -75.93978939364261 OK ( 16.80 sec)
h2o-3.inp -75.94409355407231 OK ( 42.79 sec)
h2o-4.inp -75.95928403998613 OK ( 44.92 sec)
h2o-5.inp -75.51398967198908 OK ( 48.54 sec)
Hg_rel.inp -19596.66535616575857 OK ( 57.52 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-rel (45 of 246) done in 228.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-gpw-6-2 (70 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/DFTB/regtest-scc
ch2o-1.inp -5.76250962732554 OK ( 0.84 sec)
ch2o-2.inp -5.75087368892707 OK ( 0.35 sec)
ch2o-3.inp -5.75463060809440 OK ( 1.13 sec)
H+.inp 0.23499952945092 OK ( 1.05 sec)
ch2o-4.inp -5.75087369849479 OK ( 0.62 sec)
ch2o-5.inp -5.75463063389099 OK ( 1.64 sec)
ch2o.inp -5.75087391751537 OK ( 0.23 sec)
ch2o-r.inp -5.75087391754637 OK ( 0.42 sec)
ch2o-p.inp -5.75087391754637 OK ( 0.31 sec)
co.inp -5.04980895105760 OK ( 0.24 sec)
h2o-1.inp -130.55701160134802 OK ( 3.18 sec)
h2o-2.inp -130.54671457543003 OK ( 1.74 sec)
h2o-3.inp -130.53135445145824 OK ( 4.78 sec)
h2o-4.inp -130.55701202522698 OK ( 3.49 sec)
h2o.inp -130.41378131485655 OK ( 1.38 sec)
h2o_hb_corr.inp -12.22019537999129 OK ( 2.62 sec)
ch2o-ot1.inp -5.75817760657270 OK ( 0.44 sec)
ch2o-ot2.inp -5.60300975790434 OK ( 0.34 sec)
ch2o-ot3.inp -5.74238713882778 OK ( 0.39 sec)
ch2o-ot4.inp -5.71482283252281 OK ( 0.43 sec)
ch2o-ot6.inp -5.72519022607777 OK ( 0.36 sec)
h2o-5.inp -130.55701160134802 OK ( 3.73 sec)
test-lsd.inp -5.75878702495198 OK ( 1.17 sec)
fa_atprop.inp -5.75463073188987 OK ( 0.55 sec)
fa2_atprop.inp -5.75087391754637 OK ( 0.28 sec)
h2o_atprop.inp -130.55609411129305 OK ( 11.31 sec)
h2o_md.inp -130.43511524968503 OK ( 7.21 sec)
h2o_emd.inp -4.06522754234820 OK ( 6.06 sec)
h2o_rtp.inp -4.06552855730937 OK ( 1.38 sec)
c2h2_emd_mix.inp -3.91584441338061 OK ( 4.37 sec)
h2o_hb_corr_1.inp -12.22019537999129 OK ( 2.74 sec)
h2o_hb_corr_2.inp -12.22963138587384 OK ( 2.75 sec)
h2o_disp1.inp -130.41378131485655 OK ( 1.93 sec)
h2o_disp2.inp -130.75835613183929 OK ( 1.43 sec)
h2o_disp3.inp -130.76542984866683 OK ( 6.38 sec)
h2o-6.inp -131.25337252595804 OK ( 6.46 sec)
h2o-7.inp -131.26536755467666 OK ( 9.55 sec)
h2o-atprop1.inp -130.77763634728421 OK ( 8.87 sec)
h2o-atprop2.inp -131.68099550861828 OK ( 9.98 sec)
h2o-atprop3.inp -131.33465894123026 OK ( 6.01 sec)
c_kp1.inp -13.76936383448731 OK ( 9.25 sec)
c_kp2.inp -13.76786043591555 OK ( 7.92 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/DFTB/regtest-scc (52 of 246) done in 180.00 sec
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/DFTB/regtest-scc-2
base1.inp -4.08611632954555 OK ( 1.33 sec)
base2.inp -4.08611630192435 OK ( 8.38 sec)
base3.inp -4.08519715577319 OK ( 18.79 sec)
str1.inp -4.08612900850098 OK ( 12.37 sec)
str2.inp -32.67544573650540 OK ( 69.25 sec)
str3.inp -4.08521550626912 OK ( 60.89 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/DFTB/regtest-scc-2 (53 of 246) done in 178.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/Fist/regtest-12 (71 of 246)
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-lvlshift (72 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-gpw-1
Ar.inp -21.04944232945007 OK ( 1.47 sec)
NO2_lsd.inp -41.80953286582600 OK ( 3.02 sec)
Ar-2.inp -21.04944232945006 OK ( 1.44 sec)
Ar-3.inp -21.04610871679238 OK ( 0.83 sec)
H2O_tddfpt.inp - OK ( 5.40 sec)
H2O-tddfpt-saop.inp -17.25120086999037 OK ( 9.17 sec)
Ar-4.inp -21.02354170107187 OK ( 2.55 sec)
Ar-5.inp -20.99356122928002 OK ( 1.17 sec)
pyridine.inp -57.88808977114640 OK ( 2.36 sec)
Ar-12.inp -20.98454527375585 OK ( 0.45 sec)
Ar-6.inp -63.10192148105190 OK ( 0.71 sec)
Ar-7.inp -63.10192148105187 OK ( 1.13 sec)
Ar-8.inp -63.10192148105187 OK ( 1.18 sec)
Ar-9.inp -63.29915444324065 OK ( 1.51 sec)
Ar-10.inp -63.29916456439324 OK ( 1.57 sec)
Ar-11.inp -63.29916456439325 OK ( 1.19 sec)
Ar-13.inp -21.19887771998747 OK ( 3.09 sec)
K2.inp -0.37652979291129 OK ( 2.26 sec)
H2.inp -1.06345574964568 OK ( 0.67 sec)
H2O-geoopt.inp -17.15265558923488 OK ( 2.73 sec)
H2O-fixed.inp -17.15247383311388 OK ( 4.54 sec)
h2o_dip_berry.inp 2.91646301 OK ( 2.60 sec)
h2o_dip_iso.inp 2.88539751 OK ( 1.15 sec)
H2-inpp.inp - OK ( 1.79 sec)
vdW_PP_GRIMME.inp -0.00291071418172 OK ( 1.20 sec)
core_pp_1.inp -17.06757316657722 OK ( 0.46 sec)
core_pp_2.inp -16.52445511125475 OK ( 0.71 sec)
vdW_PP_GRIMME_p1.inp -0.00136518419307 OK ( 0.18 sec)
vdW_PP_GRIMME_p2.inp -0.03685997321302 OK ( 0.94 sec)
Ar-fine-1.inp -21.10344502369164 OK ( 0.67 sec)
H2O-none.inp -17.64549062021284 OK ( 0.49 sec)
H2O-noheader.inp -17.64549062021284 OK ( 0.81 sec)
h4.t1.inp -2.09271001057167 OK ( 0.74 sec)
h4.t2.inp -1.16908577342979 OK ( 0.60 sec)
h4.t3.inp -2.02728809228231 OK ( 0.77 sec)
h4.t4.inp 2.20545334176724 OK ( 0.69 sec)
h4.t5.inp -2.09271001057167 OK ( 0.59 sec)
h2.t1.inp -1.13667556231480 OK ( 6.84 sec)
h2.t2.inp -1.13667556231480 OK ( 8.18 sec)
Li2-0-SCF-PBE.inp -3.49794779473778 OK ( 33.78 sec)
Li2-1-nSCF-EV.inp -3.56444711606907 OK ( 1.25 sec)
Li2-2-nSCF-EV93.inp -3.88603502173859 OK ( 1.13 sec)
Li2-3-nSCF-EV93.inp 0.054495957291 OK ( 1.08 sec)
Li2-4-nSCF-EV93.inp -0.128988862489 OK ( 1.14 sec)
Ne_debug.inp -34.33457110273914 OK ( 8.17 sec)
ghost_md.inp 0.00000000000000 OK ( 7.94 sec)
hf.inp -19.51410572382270 OK ( 0.38 sec)
He_PBE.inp -1.14398524502663 OK ( 1.96 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-gpw-1 (56 of 246) done in 185.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-plus_u (73 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-kp-2
Ar_1.inp - OK ( 65.47 sec)
Ar_2.inp -1055.79170847233740 OK ( 4.45 sec)
Ar_3.inp -1055.30526447110992 OK ( 4.03 sec)
Al_1_4.inp -8.27931596226331 OK ( 34.42 sec)
H_sym.inp - OK ( 1.82 sec)
cc1.inp -45.64761389790399 OK ( 35.41 sec)
cc2.inp -46.03625569798454 OK ( 34.95 sec)
C_bs.inp -11.26359819449280 OK ( 2.98 sec)
C_band1.inp -45.08915810859658 OK ( 11.40 sec)
C_band2.inp -45.08915810859658 OK ( 13.57 sec)
C_band3.inp -45.08903830930051 OK ( 17.05 sec)
ccn1.inp 12.8455 OK ( 11.51 sec)
ccn2.inp 12.8456 OK ( 16.34 sec)
ccn3.inp 3.7586 OK ( 6.20 sec)
ccn4.inp 3.7586 OK ( 9.04 sec)
cc2_lri.inp -55.63725192106160 OK ( 23.03 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-kp-2 (28 of 246) done in 309.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-ps-implicit-1-3 (74 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-mom-2
h2o_pbe0_admm-none_gs.inp -17.24953726498480 OK ( 39.27 sec)
h2o_pbe0_admm-none_mom_s1.inp -16.94460291504247 OK ( 35.22 sec)
h2o_pbe0_admm-none_mom_s2.inp -16.85700206144972 OK ( 52.78 sec)
h2o_pbe0_admm-none_t1.inp -16.95601021348503 OK ( 75.21 sec)
h2o_pbe0_admm-none_mom_t2.inp -16.87732775152199 OK ( 57.17 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-mom-2 (43 of 246) done in 265.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-admm-4 (75 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-gpw-3
H+.inp 0.01842623370778 OK ( 1.13 sec)
H+.TI.inp 0.01842623370778 OK ( 0.93 sec)
He2H-.inp -0.64219584186817 OK ( 0.95 sec)
H+-bloechl.inp 0.01842328533384 OK ( 1.23 sec)
He2H-bloechl-md.inp -0.53855807719463 OK ( 3.27 sec)
He2H-bloechl.inp -0.33998448719900 OK ( 1.10 sec)
H2O-bloechl.inp -17.15579833538231 OK ( 8.91 sec)
H2O-bloechl-Spl.inp -17.15578542659970 OK ( 6.22 sec)
H2O-bloechl-restraint.inp -17.14839328273967 OK ( 6.48 sec)
CN.inp 0.751382 OK ( 0.99 sec)
rsgrid-dist-1.inp -1.71460240870923 OK ( 2.89 sec)
2H2O_bsse.inp -0.000221 OK ( 3.22 sec)
2H2O_bsse_r.inp -0.000221 OK ( 2.13 sec)
3H2O_bsse.inp -1.271091 OK ( 5.29 sec)
3H2O_bsse_multi_LIST.inp -1.271091 OK ( 4.51 sec)
OH-H2O-bsse.inp -0.112213 OK ( 9.53 sec)
H2O-langevin-1.inp -17.14549194477158 OK ( 3.34 sec)
H2O-langevin-2.inp -17.14566019283182 OK ( 1.29 sec)
H2O-ref-1.inp -17.14023455321826 OK ( 2.72 sec)
H2O-ref-2.inp -17.14023455852143 OK ( 1.07 sec)
H2O-ata.inp -17.14619627902184 OK ( 1.70 sec)
CN-lowdin.inp 1.000000 OK ( 1.19 sec)
H-ROKS.inp -0.47437344090953 OK ( 1.87 sec)
N-ROKS.inp -9.72861898224371 OK ( 2.02 sec)
O2-ROKS.inp -31.86289250210088 OK ( 4.16 sec)
H+solv1.inp -0.10460403923641 OK ( 3.17 sec)
H2O-solv.inp -14.76967241572269 OK ( 4.49 sec)
H2O-solv2.inp -14.76967241572269 OK ( 4.38 sec)
H2O-xc_none.inp -13.34544335665427 OK ( 2.45 sec)
dynamics.inp -15.53408184170319 OK ( 0.77 sec)
CH3OH.inp - OK ( 0.82 sec)
rsgrid-dist-2.inp -17.15330028497962 OK ( 3.14 sec)
rsgrid-dist-3.inp -16.47649111001144 OK ( 2.51 sec)
dynamics-2.inp -17.19699427513456 OK ( 7.25 sec)
ghost_overlap.inp -17.10554013166113 OK ( 2.41 sec)
ghost_overlap_vdw.inp -17.10561530236843 OK ( 4.51 sec)
NO2-mulliken.inp 1.000000 OK ( 3.99 sec)
NO2-lowdin.inp 1.000000 OK ( 4.00 sec)
O2-UKS-GPW-relax_multip.inp -31.86509210046759 OK ( 1.38 sec)
H2O-UKS-GPW-relax_multip.inp -17.15478069235403 OK ( 11.43 sec)
O2-UKS-OTdiag-relax_multip.inp -31.86509209571110 OK ( 23.35 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-gpw-3 (54 of 246) done in 200.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/ATOM/regtest-1 (76 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-hfx-block
H2-block-01.inp -5.92585104414313 OK ( 19.08 sec)
H2-block-02.inp -5.92585104414313 OK ( 19.80 sec)
H2-block-03.inp -5.92585104414313 OK ( 19.68 sec)
H2-block-04.inp -5.92585104414313 OK ( 21.39 sec)
H2-block-05.inp -6.05772455347401 OK ( 4.10 sec)
H2-block-06.inp -5.79943194406135 OK ( 39.12 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-hfx-block (61 of 246) done in 130.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-gw-ic-model (77 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-pao-2
H2O_ref.inp -17.202700812326313 OK ( 3.00 sec)
H2O_pao_exp.inp -17.202700832965455 OK ( 12.93 sec)
H2O_pao_fock.inp -17.202700809205808 OK ( 31.73 sec)
H2O_pao_rotinv.inp -17.202692126972387 OK ( 90.10 sec)
H2O_pao_eq_prim.inp -17.202700829851949 OK ( 1.51 sec)
H2O_pao_gth.inp -17.202684748183437 OK ( 29.11 sec)
H2O_pao_exp_cluster.inp -17.202700830164328 OK ( 1.37 sec)
H2O_pao_exp_cluster_sp.inp -17.202699624215938 OK ( 1.16 sec)
H2O_pao_exp_sp.inp -17.202700557030731 OK ( 1.57 sec)
H2O_pao_exp_cluster_MD.inp -0.172025787384E+02 OK ( 36.27 sec)
H2O_pao_exp_hybrid.inp -17.202700830084265 OK ( 5.57 sec)
H2O_pao_fock_hybrid.inp -17.202700806798696 OK ( 8.31 sec)
H2O_pao_rotinv_hybrid.inp -17.202694068408192 OK ( 20.50 sec)
H2O_pao_gth_hybrid.inp -17.202681595944739 OK ( 2.83 sec)
H2O_ref2.inp -17.202822380853704 OK ( 3.63 sec)
H2O_pao_rotinv_restart.inp -17.202811347255036 OK ( 3.01 sec)
H2O_pao_check_grad.inp - OK ( 13.37 sec)
H2O_pao_mixing.inp -17.204697953022396 OK ( 36.68 sec)
H2O_pao_minimal.inp -17.140031230468168 OK ( 3.37 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-pao-2 (29 of 246) done in 327.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-almo-md (78 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/ATOM/regtest-pseudo
C-HF-q4.inp 7.4541228442 OK ( 20.84 sec)
C-HF-q4-semi.inp 7.4532331197 OK ( 17.21 sec)
C-rsPBE-q4-semi.inp 7.3738760006 OK ( 17.84 sec)
C-rsPBE-q4-num.inp 7.3738758991 OK ( 8.56 sec)
C-rsPBE-q4-num-herm.inp 7.3738759826 OK ( 10.06 sec)
H-B3LYP-q1.inp 2.5428636175 OK ( 14.81 sec)
O-B97-q6.inp 30.4819187741 OK ( 17.53 sec)
O-PBE0-q6.inp 2055.4451687200 OK ( 29.01 sec)
O_KG.inp 0.9385716534E-01 OK ( 0.12 sec)
C_nlcc_1.inp -6.841350380260 OK ( 0.14 sec)
C_nlcc_2.inp -6.886838336582 OK ( 0.68 sec)
C_nlcc_3.inp 21.5247667245 OK ( 10.95 sec)
C_nlcc_4.inp 1463.8948246021 OK ( 61.26 sec)
upf1.inp -5.352864657647 OK ( 1.01 sec)
upf2.inp -5.363886120382 OK ( 1.07 sec)
ecp1.inp -5.362932801635 OK ( 0.15 sec)
ecp2.inp -5.362932801635 OK ( 0.17 sec)
ecp3.inp -14.882766372377 OK ( 0.23 sec)
C_basis1.inp -37.747721651890 OK ( 0.59 sec)
C_basis2.inp -37.728835366125 OK ( 0.10 sec)
C_basis3.inp -13.923782735900 OK ( 0.42 sec)
C_grb.inp -5.360945665362 OK ( 0.97 sec)
Li_NLCC.inp 0.5527955347 OK ( 3.43 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/ATOM/regtest-pseudo (51 of 246) done in 241.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-pao-1 (79 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-pod
hellium-pbe-3A.inp -5.07324596212970 OK ( 25.01 sec)
hellium-pbe-4A.inp -4.96152027219955 OK ( 101.15 sec)
hellium-pbe-5A.inp -4.96149931108774 OK ( 39.42 sec)
ethylene-pbe-4A.inp -26.56120428551344 OK ( 57.31 sec)
furane-pbe-4A.inp -80.83277822270709 OK ( 117.87 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-pod (14 of 246) done in 346.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-ri-mp2 (80 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-rtp-3
wfn_mix_0.inp -17.19408422718461 OK ( 7.21 sec)
wfn_mix_1.inp -16.04727679178831 OK ( 3.10 sec)
wfn_mix_2.inp -17.19408422718462 OK ( 25.46 sec)
wfn_mix_loc-0.inp -17.18852591875699 OK ( 8.77 sec)
wfn_mix_loc-1.inp -16.86459883779093 OK ( 5.61 sec)
wfn_mix_loc_mark-0.inp -17.18852591875699 OK ( 11.05 sec)
wfn_mix_loc_mark-1.inp -16.75084004876538 OK ( 3.46 sec)
H2O_excit_emd.inp RUNTIME FAIL
H2O-delta-01.inp -16.81088193410584 OK ( 22.20 sec)
H2O-delta-02.inp -17.17819891050733 OK ( 8.62 sec)
H2O-delta-03.inp -16.81088185881393 OK ( 29.65 sec)
H2O-delta-04.inp -17.17819854564468 OK ( 11.48 sec)
H2O_rtp_dbcsr_gemm.inp RUNTIME FAIL
H2O_added_mos_emd.inp -17.16616425765393 OK ( 7.32 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-rtp-3 (58 of 246) done in 174.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-almo-2 (81 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-dft-vdw-corr-3
argon05.inp -85.03330689863473 OK ( 9.21 sec)
argon06.inp -85.15930663357967 OK ( 4.78 sec)
argon07.inp -84.99398235205160 OK ( 12.09 sec)
argon08.inp -85.02799062154810 OK ( 8.30 sec)
argon09.inp -85.03363749232177 OK ( 5.13 sec)
argon10.inp -85.03362446785525 OK ( 5.41 sec)
argon11.inp -84.67837136853485 OK ( 8.51 sec)
argon12.inp -84.67843111943688 OK ( 12.27 sec)
argon13.inp -84.82011187237903 OK ( 8.40 sec)
argon14.inp -84.69943317947256 OK ( 7.84 sec)
argon-beef.inp -42.46387625350550 OK ( 16.68 sec)
dftd3bj_t1.inp -0.00355123783846 OK ( 0.69 sec)
dftd3bj_t2.inp -0.05897356220363 OK ( 6.38 sec)
dftd3bj_t3.inp -0.00112424003807 OK ( 29.93 sec)
dftd3bj_t4.inp -84.2983390350 OK ( 10.85 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-dft-vdw-corr-3 (59 of 246) done in 162.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-nonortho (82 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-kg
H2_MD.inp -3.154884769980662 OK ( 21.34 sec)
H2_MD-2.inp -3.154886960987788 OK ( 21.42 sec)
H2_MD-3.inp -2.128219209917338 OK ( 39.20 sec)
H2-libxc.inp -3.045352311648391 OK ( 1.18 sec)
H2-libxc-ot.inp -3.045352311439544 OK ( 3.65 sec)
H2-libxc-diag.inp -3.045352311652289 OK ( 4.02 sec)
geo-phase-1.inp -2.229629661370683 OK ( 47.84 sec)
geo-phase-2.inp - OK ( 0.19 sec)
H2_KG-1.inp -3.085715086489011 OK ( 1.66 sec)
H2_KG-2.inp -3.226998424951848 OK ( 7.56 sec)
H2_H2O-xcLC.inp -18.143825547885854 OK ( 2.14 sec)
H2_H2O-xcLLP.inp -18.143534964747055 OK ( 1.93 sec)
H2_H2O-xcPW86.inp -18.143043340247029 OK ( 2.03 sec)
H2_H2O-xcPW91.inp -18.142668216945417 OK ( 1.97 sec)
H2_H2O-xcT92.inp -18.143724634599980 OK ( 2.03 sec)
H2_H2O-xcLLP_ec.inp -18.1323810074 OK ( 2.22 sec)
H2_H2O_ks.inp -18.130229622911159 OK ( 3.16 sec)
H2_H2O_lsks.inp -18.130225854904943 OK ( 2.63 sec)
H2_H2O_ec.inp -18.4641086282 OK ( 4.39 sec)
H2_H2O_ecprim.inp -18.4071025433 OK ( 4.82 sec)
2H2O_ecmao.inp -34.0838901711 OK ( 26.45 sec)
2H2O_ecmao2.inp -34.5024586834 OK ( 88.18 sec)
H2-none.inp -3.359680163860495 OK ( 2.84 sec)
H2_H2O-vdW.inp -18.149003390914363 OK ( 2.37 sec)
H2_H2O-lri.inp 0.00011458 OK ( 16.82 sec)
H2_H2O-kglri.inp -18.315742994826230 OK ( 9.63 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-kg (34 of 246) done in 350.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-gapw-4 (83 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QMMM/SE/regtest-force-mixing
Lysozyme_small_NVT.inp -0.664207876421E+03 OK ( 105.95 sec)
tyrosine_NVT.inp -0.481716059883E+03 OK ( 21.37 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QMMM/SE/regtest-force-mixing (63 of 246) done in 131.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QMMM/SE/regtest (84 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-gw-ic-model
IC_no_wf_update.inp 2.36 OK ( 12.44 sec)
IC_wavefunction_update.inp -2.50 OK ( 28.41 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-gw-ic-model (77 of 246) done in 44.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/Fist/regtest-7-2 (85 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-ps-implicit-2-1
H2O_periodic.inp -17.23756105673133 OK ( 80.52 sec)
H2plus2_implicit_md.inp -0.480570779543834 OK ( 63.61 sec)
Hplus_dbl_cstr_md.inp -0.240556884150053 OK ( 26.70 sec)
H2O_dbl_cstr_otcg.inp -17.21985837788912 OK ( 42.91 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-ps-implicit-2-1 (57 of 246) done in 220.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-nmr-uks-1 (86 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/Fist/regtest-opt
geo_opt_bfgs.inp -35.282422070543696 OK ( 0.86 sec)
geo_opt_cg_2pnt.inp -35.282422123859654 OK ( 0.77 sec)
geo_opt_cg_fit.inp -35.282422125840128 OK ( 1.60 sec)
geo_opt_cg_gold.inp -35.282422125930694 OK ( 1.70 sec)
geo_opt_lbfgs.inp -35.282422125160878 OK ( 0.75 sec)
cell_opt_direct_bfgs.inp -35.644084205321640 OK ( 2.41 sec)
cell_opt_direct_cg_2pnt.inp -35.644084205340761 OK ( 2.03 sec)
cell_opt_direct_cg_gold.inp -35.644084195146654 OK ( 6.43 sec)
cell_opt_direct_lbfgs.inp -35.644084204264672 OK ( 0.90 sec)
cell_opt_bfgs_geo_opt_bfgs.inp -35.644084174653557 OK ( 4.61 sec)
cell_opt_bfgs_geo_opt_lbfgs.inp -35.644084152016738 OK ( 3.01 sec)
cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -35.644084203939052 OK ( 9.43 sec)
cell_opt_cg_2pnt_geo_opt_lbfgs.inp -35.644084195595141 OK ( 5.18 sec)
cell_opt_lbfgs_geo_opt_lbfgs.inp -35.644084178430568 OK ( 1.98 sec)
cs_geo_opt_bfgs.inp -34.165775691654943 OK ( 1.03 sec)
cs_geo_opt_cg_2pnt.inp -34.165775860241929 OK ( 0.86 sec)
cs_geo_opt_cg_fit.inp -34.165775838192253 OK ( 2.88 sec)
cs_geo_opt_cg_gold.inp -34.165775835825720 OK ( 2.63 sec)
cs_geo_opt_lbfgs.inp -34.165775670048298 OK ( 0.42 sec)
cs_cell_opt_direct_bfgs.inp -34.187395867233505 OK ( 1.51 sec)
cs_cell_opt_direct_cg_2pnt.inp -34.187395869049027 OK ( 1.47 sec)
cs_cell_opt_direct_cg_gold.inp -34.187395868578776 OK ( 4.54 sec)
cs_cell_opt_direct_lbfgs.inp -34.187395866212178 OK ( 0.68 sec)
cs_cell_opt_bfgs_geo_opt_bfgs.inp -34.187394923767854 OK ( 3.84 sec)
cs_cell_opt_bfgs_geo_opt_lbfgs.inp -34.187395692704726 OK ( 2.13 sec)
cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -34.187395859430424 OK ( 3.66 sec)
cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp -34.187395862139276 OK ( 2.58 sec)
cs_cell_opt_lbfgs_geo_opt_lbfgs.inp -34.187395812488369 OK ( 2.90 sec)
mc_cs_geo_opt_lbfgs.inp -136.663104867265929 OK ( 1.24 sec)
cell_sym_cubic.inp -129.122479135168817 OK ( 3.12 sec)
cell_sym_hexagonal.inp -129.052065333514349 OK ( 5.43 sec)
cell_sym_monoclinic.inp -129.286370226210607 OK ( 4.65 sec)
cell_sym_monoclinic_gamma_ab.inp -129.236926702987944 OK ( 6.95 sec)
cell_sym_none.inp -129.286370284730737 OK ( 4.66 sec)
cell_sym_orthorhombic.inp -129.286369453417279 OK ( 4.26 sec)
cell_sym_rhombohedral.inp -129.034371050829208 OK ( 2.70 sec)
cell_sym_tetragonal_ab.inp -129.236924370987083 OK ( 3.32 sec)
cell_sym_tetragonal_ac.inp -129.221951272959927 OK ( 6.26 sec)
cell_sym_tetragonal_bc.inp -129.123186086817924 OK ( 3.15 sec)
cell_sym_tetragonal.inp -129.236924370987083 OK ( 3.56 sec)
cell_sym_triclinic.inp -129.286370284730737 OK ( 4.01 sec)
cell_opt_constraint_none.inp -1210.562919202757485 OK ( 3.85 sec)
cell_opt_constraint_xy.inp -1210.460826328303938 OK ( 2.81 sec)
cell_opt_constraint_z.inp -1210.524637046745283 OK ( 2.16 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/Fist/regtest-opt (60 of 246) done in 184.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-hfx-periodic (87 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-xc
1He_PBE.inp -2.892132544940 OK ( 0.05 sec)
1He_PBEsol.inp -2.857059742372 OK ( 0.06 sec)
1He_PBE0.inp -2.894541926125 OK ( 0.07 sec)
1He_PBEsol0.inp -2.870771313275 OK ( 0.04 sec)
3He_PBE.inp -1.898978064584 OK ( 0.06 sec)
3He_PBEsol.inp -1.865368393941 OK ( 0.05 sec)
3He_PBE0.inp -1.898189558770 OK ( 0.05 sec)
3He_PBEsol0.inp -1.874085008704 OK ( 0.06 sec)
1Ne_PBE.inp -128.831202892088 OK ( 0.07 sec)
1Ne_PBEsol.inp -128.492082107564 OK ( 0.11 sec)
1Ne_PBE0.inp -128.836041444427 OK ( 0.07 sec)
1Ne_PBEsol0.inp -128.596981446281 OK ( 0.07 sec)
1H2_PBE.inp -1.15888443194966 OK ( 35.44 sec)
3H2_PBE.inp -0.79527067237464 OK ( 35.39 sec)
1H2_PBEsol.inp -1.14060061541862 OK ( 19.98 sec)
3H2_PBEsol.inp -0.77570074529717 OK ( 47.01 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-xc (64 of 246) done in 155.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-hybrid-4 (88 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-tddfpt
H2O_tddfpt-s-1.inp 0.604250E+00 OK ( 5.64 sec)
H2O_tddfpt-t-1.inp 0.304926E+00 OK ( 7.93 sec)
NO_tddfpt-s-1.inp 0.403576E+00 OK ( 15.00 sec)
NO_tddfpt-t-1.inp 0.370457E+00 OK ( 16.40 sec)
H2O_tddfpt-s-2.inp 0.547986E+00 OK ( 6.09 sec)
H2O_tddfpt-t-2.inp 0.548674E+00 OK ( 4.68 sec)
NO_tddfpt-t-2.inp 0.409701E+00 OK ( 24.83 sec)
H2O_tddfpt-s-3.inp 0.549866E+00 OK ( 4.32 sec)
H2O_tddfpt-t-3.inp 0.588369E+00 OK ( 5.46 sec)
NO_tddfpt-s-3.inp 0.504784E+00 OK ( 12.19 sec)
NO_tddfpt-t-3.inp 0.443382E+00 OK ( 17.77 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-tddfpt (66 of 246) done in 133.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-gapw (89 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-gpw-6-2
si8_noort_broy_wc_jacobi_all.inp 121.0552249489 OK ( 16.40 sec)
si8_noort_broy_wc_jacobi_ene2.inp 46.9885698964 OK ( 17.69 sec)
si8_noort_broy_wc_jacobi_ene1.inp 153.0248272539 OK ( 18.45 sec)
si8_noort_broy_wc_direct_ene.inp 555.1772187620 OK ( 19.78 sec)
si8_lsd_broy_stm.inp -30.92831595105488 OK ( 9.36 sec)
si8_lsd_broy_wc_ene.inp 1440.4657846120 OK ( 7.95 sec)
si8_lsd_broy_wc.inp 2032.3804975455 OK ( 6.73 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-gpw-6-2 (70 of 246) done in 104.00 sec
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-hfx-wfn-fitting
CH3-HSE06.inp -7.36850964072627 OK ( 22.13 sec)
CH3-PBE0.inp -7.36936246289277 OK ( 13.61 sec)
CH3-PBE0_TC.inp -7.35880126708420 OK ( 55.51 sec)
CH4-HSE06.inp -8.07752172778293 OK ( 17.01 sec)
CH4-PBE0.inp -8.07859057522286 OK ( 8.55 sec)
CH4-PBE0_TC.inp -8.06493647353813 OK ( 22.23 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-hfx-wfn-fitting (65 of 246) done in 146.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-nmr-6 (90 of 246)
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-ot-1 (91 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-libxc
H2O-hybrid-b3lyp_libxc_uks.inp -76.41035426581145 OK ( 6.39 sec)
H2O_pbe_libxc_tddfpt-s.inp -17.23116251469095 OK ( 5.40 sec)
H2O_lda_libxc_tddfpt-s.inp -17.13289833454131 OK ( 6.29 sec)
H2O_pbe_libxc_tddfpt-t_uks.inp -17.23116251473407 OK ( 12.20 sec)
H2O-hybrid-b3lyp_libxc.inp -76.41035426581148 OK ( 4.68 sec)
H2O-hybrid-tpssh_libxc.inp -76.40464600997490 OK ( 7.44 sec)
H2O_lda_libxc_tddfpt-t_uks.inp -17.13289833454521 OK ( 9.44 sec)
H2O-tpssx_libxc.inp -33.88300963207325 OK ( 3.37 sec)
diamond_br89_libxc_uks.inp -11.06581614935770 OK ( 39.56 sec)
diamond_br89_libxc.inp -11.06581614935770 OK ( 20.07 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-libxc (67 of 246) done in 127.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QMMM/QS/regtest-cdft (92 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-ls-rtp
H2O-ls-emd.inp -17.08906866055445 OK ( 6.22 sec)
H2O-ls-emd-ewindow.inp 0.05293807927657 OK ( 6.06 sec)
H2O-ls-emd-ngs.inp -17.02550719537105 OK ( 2.57 sec)
H2O-ls-rtp-bch.inp -17.08907706661390 OK ( 2.55 sec)
H2O-ls-rtp.inp -17.08907732640686 OK ( 5.02 sec)
H2O-ls-rtp-scf-restart.inp -17.08907732640686 OK ( 1.19 sec)
H2O-ls-emd-scf-restart.inp -17.08906866055445 OK ( 2.12 sec)
H2O-ls-emd-mcweeny.inp -17.08906866055445 OK ( 4.65 sec)
H2O-ls-emd-mcweeny-rt-restart.inp -17.08905987336014 OK ( 2.94 sec)
emd-KG.inp -18.11820168793887 OK ( 3.92 sec)
H2plus-ls-rtp.inp -0.52809706445746 OK ( 3.22 sec)
H2plus-ls-rtp2.inp -0.53624161700164 OK ( 3.25 sec)
H2O-ls-emd-mixing.inp -17.08894042535986 OK ( 12.31 sec)
Ar_mixed_aa_planar-rtp-osc-field.inp -21.07372556817139 OK ( 124.35 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-ls-rtp (62 of 246) done in 196.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/SE/regtest-2-2 (93 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-plus_u
H2O-rks-diag.inp 0.00810388133888 OK ( 3.11 sec)
H2O-rks-otcg.inp 0.00810424610726 OK ( 3.91 sec)
H2O-uks-diag.inp 0.00708260994891 OK ( 3.48 sec)
H2O-uks-otcg.inp 0.00708256763160 OK ( 5.80 sec)
H2O-rks-diag-mulliken.inp 0.04016461184286 OK ( 5.11 sec)
H2O-rks-otcg-mulliken.inp 0.04016161502425 OK ( 5.23 sec)
H2O-uks-diag-mulliken.inp 0.04340477284228 OK ( 3.26 sec)
H2O-uks-otcg-mulliken.inp 0.04340807278536 OK ( 4.77 sec)
H2O-rks-diag-lowdin.inp 0.03063888608549 OK ( 1.59 sec)
H2O-rks-otcg-lowdin.inp 0.03063889566710 OK ( 0.53 sec)
H2O-uks-diag-lowdin.inp 0.03279091877786 OK ( 2.29 sec)
H2O-uks-otcg-lowdin.inp 0.03279099850716 OK ( 2.33 sec)
H2O-rks-u_ramping.inp 0.04016157927540 OK ( 10.62 sec)
H2O-uks-u_ramping.inp 0.04016672578295 OK ( 17.60 sec)
H2O-rks-u_ramping_reset.inp 0.04016030389804 OK ( 13.00 sec)
H2O-uks-u_ramping_reset.inp 0.04016518527988 OK ( 21.62 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-plus_u (73 of 246) done in 121.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-gapw-1 (94 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-nonortho
graphite.inp -0.192814784395E+02 OK ( 1.82 sec)
graphite2.inp -0.192700098668E+02 OK ( 2.31 sec)
graphite3.inp -0.192814784394E+02 OK ( 1.79 sec)
graphite-stm.inp - OK ( 14.11 sec)
graphite-lumo.inp -15.517030 OK ( 3.74 sec)
graph_b111.inp 2.15955388E+01 OK ( 18.69 sec)
graph_b111_gapw.inp 1.70661153E+01 OK ( 28.77 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-nonortho (82 of 246) done in 80.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-ps-implicit-1-1 (95 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-tddfpt-2
ch2o_pbe_rks_s_tddfpt.inp 3.85331 OK ( 52.50 sec)
ch2o_pbe_rks_t_tddfpt.inp 3.21231 OK ( 68.27 sec)
ch2o_pbe0_rks_s_tddfpt.inp 3.90427 OK ( 88.31 sec)
ch2o_pbe0_rks_t_tddfpt.inp 3.18879 OK ( 57.21 sec)
ch2o_pbe0_rks_s_tddfpt_admm.inp 3.87158 OK ( 74.81 sec)
ch2o_pbe0_rks_s_tddfpt_admm2.inp 3.87076 OK ( 41.88 sec)
no_pbe_uks_d_tddfpt.inp 0.27364 OK ( 39.18 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-tddfpt-2 (30 of 246) done in 431.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-pao-4 (96 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/Fist/regtest-7-1
uo2_shell_nve.inp -0.118520798627E+03 OK ( 10.05 sec)
uo2_shell_nve_r.inp -0.118527186788E+03 OK ( 4.59 sec)
uo2_shell_nvt.inp -0.118491617892E+03 OK ( 14.92 sec)
uo2_shell_nvt_res.inp -0.118452233677E+03 OK ( 7.99 sec)
uo2_shell_nvt_res_2.inp -0.118456366184E+03 OK ( 6.18 sec)
uo2_shell_npti_b.inp -0.118474601750E+03 OK ( 5.85 sec)
uo2_shell_npti.inp -0.118479980258E+03 OK ( 9.13 sec)
uo2_shell_npt300.inp -0.118480543474E+03 OK ( 5.07 sec)
uo2_shell_npt_msd.inp -0.118500766505E+03 OK ( 0.37 sec)
uo2_nvt-1.inp -0.148187064345E+02 OK ( 0.61 sec)
uo2_nvt.inp -0.148123953364E+02 OK ( 0.59 sec)
uo2_nvt_0.inp -0.400382176035E+00 OK ( 4.12 sec)
uo2_nvt_1.inp -0.709095213213E+01 OK ( 0.61 sec)
uo2_nvt_2.inp -0.708697516574E+01 OK ( 2.62 sec)
uo2_nvt_3.inp -0.707933127356E+01 OK ( 2.54 sec)
uo2_nvt_4.inp -0.708325654905E+01 OK ( 2.96 sec)
uo2_shell_nvt_shnose.inp -0.118490839488E+03 OK ( 6.61 sec)
uo2_shell_nvt_shnose_r.inp -0.118456979583E+03 OK ( 4.79 sec)
uo2_shell_nvt_shnose_b.inp -0.118480159371E+03 OK ( 7.69 sec)
uo2_shell_nvt_shnose_c.inp -0.118482609833E+03 OK ( 7.41 sec)
uo2_shell_nvt_shnosemass.inp -0.118480159371E+03 OK ( 7.44 sec)
uo2_shell_nvt_shnosemass_r.inp -0.118439337147E+03 OK ( 5.45 sec)
uo2_shell_nve_shnose.inp -0.118486599707E+03 OK ( 8.99 sec)
uo2_shell_nvt_tkind.inp -0.118491617892E+03 OK ( 10.81 sec)
uo2_shell_nvt_tkind_1.inp -0.118491617892E+03 OK ( 4.93 sec)
uo2_shell_nvt_shCSVR.inp -0.118475372005E+03 OK ( 4.52 sec)
uo2_shell_nvt_shCSVR_NOSE.inp -0.118490839488E+03 OK ( 6.88 sec)
uo2_shell_nvt_shCSVR_R.inp -0.118434129293E+03 OK ( 7.48 sec)
uo2_shell_npe_1.inp -0.118520483143E+03 OK ( 5.13 sec)
uo2_shell_npe_2.inp -0.118483192177E+03 OK ( 5.81 sec)
uo2_shell_npe_2res.inp -0.118447611436E+03 OK ( 4.62 sec)
uo2_shell_npe_3.inp -0.118512674801E+03 OK ( 5.34 sec)
uo2_shell_npe_4.inp -0.118512945670E+03 OK ( 5.82 sec)
uo2_shell_npe_5.inp -0.118481755547E+03 OK ( 8.14 sec)
uo2_shell_npe_6.inp -0.118483273824E+03 OK ( 4.84 sec)
uo2_shell_nve_vdt.inp -0.118528714746E+03 OK ( 11.68 sec)
uo2_shell_nve_vdt_r.inp -0.118525319398E+03 OK ( 10.70 sec)
uo2_shell_npt_vdt.inp -0.118264970082E+03 OK ( 29.91 sec)
uo2_shell_npt_vdt_2.inp -0.117998080269E+03 OK ( 14.75 sec)
uo2_shell_nve_dsc.inp -0.117674397581E+03 OK ( 11.15 sec)
uo2_shell_npt_dsc.inp -0.118068236454E+03 OK ( 21.01 sec)
uo2_shell_nve_zbl.inp -0.118482304333E+03 OK ( 11.38 sec)
uo2_shell_nve_cascade.inp -0.118497693908E+03 OK ( 8.56 sec)
UO2-4x4x4-core-forces.inp 0.000000 OK ( 1.73 sec)
UO2-4x4x4-core-shell-debug.inp 0.0000024837 OK ( 2.77 sec)
UO2-4x4x4-shell-forces.inp 0.000000 OK ( 1.57 sec)
UO2-4x4x4-autofit.inp -948.240950199941381 OK ( 1.75 sec)
UO2-2x2x2-conn_user.inp 1 OK ( 0.36 sec)
UO2-2x2x2-conn_user_nvt.inp -0.774510363915E+02 OK ( 0.65 sec)
UO2-2x2x2-coord-0.inp -77.461096471996356 OK ( 0.38 sec)
UO2-2x2x2-coord-1.inp -77.461096471996356 OK ( 0.39 sec)
UO2-2x2x2-coord-2.inp -77.461096471996385 OK ( 0.36 sec)
UO2-2x2x2-coord-3.inp -77.461096471996242 OK ( 0.32 sec)
UO2-2x2x2-coord-scaled-1.inp -77.461096482422874 OK ( 0.34 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/Fist/regtest-7-1 (42 of 246) done in 389.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-kind (97 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-gpw-4
H2O-5.inp -17.14546535885578 OK ( 1.66 sec)
H2O-6.inp -17.14603641576939 OK ( 0.68 sec)
H2-geo-1.inp -0.58531808517365 OK ( 1.22 sec)
H2-geo-2.inp -1.12365243716354 OK ( 2.93 sec)
H2-geo-3.inp -1.12364549811055 OK ( 3.00 sec)
H2-geo-4.inp -1.09108573590437 OK ( 9.57 sec)
H2-geo-5.inp -1.15154865141102 OK ( 54.40 sec)
Cu.inp -64.51883502592329 OK ( 1.57 sec)
H2O-debug-1.inp -8.12084591824419 OK ( 3.72 sec)
H2O-debug-2.inp -16.00183627256370 OK ( 2.44 sec)
H2O-debug-3.inp -15.74262975087414 OK ( 1.49 sec)
H2O-debug-4.inp -15.67152164494819 RUNTIME FAIL
H2O-debug-5.inp -0.535129866059E+00 OK ( 14.98 sec)
H2O-debug-6.inp -0.535125994114E+00 OK ( 34.77 sec)
H2O-debug-7.inp -34.01122049553680 OK ( 40.81 sec)
C2H4-meta.inp -14.34735860769278 OK ( 1.36 sec)
test-pdb.inp -115.77996962493070 OK ( 6.09 sec)
H2O+SC.inp - OK ( 4.02 sec)
spin_restraint.inp -4.63868802467247 OK ( 4.57 sec)
H2O-meta_g.inp -17.16168353864565 OK ( 10.12 sec)
H2O-meta_hydro.inp -77.65379785725693 OK ( 4.95 sec)
H2O-7.inp -17.14737299477586 OK ( 2.64 sec)
H2O_wavelet_free.inp -16.59417144697735 OK ( 2.09 sec)
H2O_wavelet_free2.inp -16.58217277102577 OK ( 2.67 sec)
H2O_wavelet_XZ.inp -16.58705134777258 OK ( 1.57 sec)
NO2-EFG-1.inp 0.2895206349771478E+00 OK ( 1.46 sec)
H2O-8.inp -16.99998002341024 OK ( 1.54 sec)
H2O-9.inp -17.16151288983609 OK ( 16.97 sec)
H.inp -0.40345508311902 OK ( 1.61 sec)
basis_none_1.inp -17.10569678703739 OK ( 40.83 sec)
basis_none_2.inp -17.11076726662858 OK ( 36.62 sec)
cell-1.inp -21.0495583581 OK ( 2.10 sec)
cell-2.inp -21.0496558677 OK ( 2.31 sec)
He3_multi_ddapc.inp -7.33496694421698 OK ( 2.47 sec)
N.inp -9.66927782045851 OK ( 1.17 sec)
N_notfixedMM.inp -9.66080047890003 OK ( 1.07 sec)
h2o-otdiag.inp -17.09951347001321 OK ( 3.83 sec)
h2o-diag.inp -16.10105776220371 OK ( 0.69 sec)
h2o-diag-sub.inp -17.10796281400150 OK ( 1.96 sec)
h2o-otdiag-lsd.inp -12.43939517292045 OK ( 4.00 sec)
H2O-extpot.inp -17.140002715561565 OK ( 5.43 sec)
H-extpot.inp 0.367583149161544 OK ( 2.06 sec)
H2O-analytic_vee.inp -17.165089831978861 OK ( 9.07 sec)
H2O-read_cube.inp -17.165069594465514 OK ( 6.68 sec)
2H2O_meta_welltemp.inp -34.16302155141442 OK ( 8.34 sec)
ND3_meta_welltemp.inp -11.80921591725915 OK ( 3.46 sec)
H2O-gapw.inp -17.13880431623734 OK ( 2.37 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-gpw-4 (35 of 246) done in 423.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-polar (98 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-admm-4
H2+-BLOCKED-PURIFY-BLOCKED.inp -0.49553675525916 OK ( 8.69 sec)
2H2O-BLOCKED-PURIFY-OFF.inp -34.07703448824594 OK ( 8.52 sec)
2H2O-BLOCKED-PURIFY-FULL.inp -34.07711205540841 OK ( 6.68 sec)
2H2O-BLOCKED-PURIFY-BLOCKED.inp -34.07703448824594 OK ( 7.05 sec)
MD-1.inp -8.09070010079873 OK ( 29.11 sec)
MD-2_OT.inp -8.08815690665698 OK ( 23.19 sec)
MD-2_no_OT.inp -8.08817594704163 OK ( 26.05 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-admm-4 (75 of 246) done in 125.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/Fist/regtest-5 (99 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-ri-mp2
RI_MP2_H2O.inp -17.182557669712718 OK ( 17.46 sec)
RI_MP2_H2O_MME.inp -17.054236987683783 OK ( 4.34 sec)
RI_MP2_H2O_NONORTHO_MME.inp -17.056851399834589 OK ( 7.38 sec)
RI_MP2_CH3.inp -7.284101370683140 OK ( 7.38 sec)
opt_basis_O_ext_init.inp -0.09704622618558 OK ( 12.89 sec)
opt_basis_O_auto_gen.inp -0.09700204997789 OK ( 12.55 sec)
opt_basis_O_num_func.inp -0.09706557899998 OK ( 14.96 sec)
RI_MP2_CH3_auto.inp -7.284024028956113 OK ( 7.39 sec)
RI_MP2_H2O_svd.inp -17.049450983959122 OK ( 5.59 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-ri-mp2 (80 of 246) done in 100.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-nmr-1 (100 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-lvlshift
c2h2-gpw-inverse.inp -12.47387109222237 OK ( 15.27 sec)
c2h2-gpw-inverse.inp 0.261219 OK ( 22.42 sec)
c2h2-gpw-off.inp -12.47387109222237 OK ( 16.50 sec)
c2h2-gpw-off.inp 0.261219 OK ( 16.67 sec)
c2h2-gpw-reduce.inp -12.47387109222237 OK ( 17.45 sec)
c2h2-gpw-reduce.inp 0.261219 OK ( 17.94 sec)
c2h2-gpw-restore.inp -12.47387109222237 OK ( 17.83 sec)
c2h2-gpw-restore.inp 0.261219 OK ( 20.82 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-lvlshift (72 of 246) done in 160.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-ot-2 (101 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-pao-1
H2_ref.inp -1.160920966911983 OK ( 3.35 sec)
H2_pao_exp.inp -1.160920889690758 OK ( 17.99 sec)
H2_pao_fock.inp -1.160920879042082 OK ( 16.38 sec)
H2_pao_rotinv.inp -1.160920882471692 OK ( 5.24 sec)
H2_pao_gth.inp -1.160920853945935 OK ( 13.45 sec)
H2_pao_MD.inp -0.116085622093E+01 OK ( 8.34 sec)
H2_pao_exp_checkgrad.inp - OK ( 3.16 sec)
H2_pao_fock_checkgrad.inp - OK ( 4.52 sec)
H2_pao_rotinv_checkgrad.inp - OK ( 4.00 sec)
H2_pao_gth_checkgrad.inp - OK ( 9.36 sec)
H2_pao_fock_checkforces.inp - OK ( 7.18 sec)
H2_pao_rotinv_checkforces.inp - OK ( 6.00 sec)
H2O_hybrid_ML.inp -17.187378917525677 OK ( 2.85 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-pao-1 (79 of 246) done in 116.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-almo-1 (102 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-p-efield
H2O-field-gopt.inp -16.82099420860914 OK ( 3.71 sec)
H2O-field-gopt-lsd.inp -16.84348812830055 OK ( 7.05 sec)
H2O-field.inp -15.90320150373300 OK ( 1.65 sec)
H2O-field-lsd.inp -15.92914916395200 OK ( 1.80 sec)
HF-field.inp -24.70767796237108 OK ( 15.90 sec)
HF-field-gopt.inp -24.70292863028883 OK ( 69.05 sec)
HF-field-debug.inp - OK ( 81.30 sec)
HF-dfilter-debug.inp - OK ( 53.03 sec)
HF-dfield-gopt.inp -24.70417205608723 OK ( 18.75 sec)
HF-dfield.inp -24.70404339826409 OK ( 10.56 sec)
HF-dfield-debug.inp - OK ( 72.24 sec)
HF-loc-field.inp -24.70412191165737 OK ( 19.32 sec)
HF-loc-field-gopt.inp -24.72100063320888 OK ( 53.48 sec)
HF-loc-field-debug.inp - OK ( 33.09 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-p-efield (31 of 246) done in 456.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/Fist/regtest-1-4 (103 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/ATOM/regtest-1
Ac.inp -24338.791030113935 OK ( 0.15 sec)
Ag.inp -5315.691187428905 OK ( 1.24 sec)
Al.inp -242.815232497788 OK ( 0.55 sec)
Am.inp -30427.792798441926 OK ( 0.78 sec)
Ar.inp -526.694446799817 OK ( 0.49 sec)
As.inp -2260.822276847683 OK ( 0.82 sec)
At.inp -21838.167125322660 OK ( 0.15 sec)
Au.inp -19017.203789898016 OK ( 0.24 sec)
Ba.inp -8135.267022793069 OK ( 0.30 sec)
Be.inp -12.028666750855 OK ( 0.10 sec)
Bi.inp -21538.492056252577 OK ( 1.55 sec)
B.inp -24.642996122822 OK ( 0.45 sec)
Bk.inp -29092.102935137103 OK ( 0.41 sec)
Br.inp -2573.230344502087 OK ( 0.09 sec)
Ca.inp -36.624348718726 OK ( 0.16 sec)
Cd.inp -4755.162250522530 OK ( 0.07 sec)
Ce.inp -7580.953295739557 OK ( 0.28 sec)
Cf.inp -32945.088998310355 OK ( 0.25 sec)
C.inp -37.800453482379 OK ( 0.41 sec)
Cl.inp -12.014421996940 OK ( 0.15 sec)
Cm.inp -32145.587504854757 OK ( 0.21 sec)
Co.inp -1380.064008932947 OK ( 0.35 sec)
Cr.inp -1048.280115347611 OK ( 0.38 sec)
Cs.inp -7783.852858866993 OK ( 0.63 sec)
Cu.inp -1660.947580362263 OK ( 0.62 sec)
Dy.inp -12424.359254432242 OK ( 0.53 sec)
Er.inp -13365.376348109561 OK ( 0.45 sec)
Es.inp -28975.418149043016 OK ( 0.07 sec)
Eu.inp -11038.900942216107 OK ( 0.52 sec)
Fe.inp -1269.185907354048 OK ( 0.07 sec)
F.inp -24.155930244393 OK ( 0.15 sec)
Fm.inp -31274.345815344703 OK ( 0.40 sec)
Fr.inp -24256.533496930457 OK ( 0.47 sec)
Ga.inp -141.305136524845 OK ( 0.12 sec)
Gd.inp -10382.687670791554 OK ( 0.26 sec)
Ge.inp -2076.605271023540 OK ( 0.68 sec)
He.inp -2.855160426154 OK ( 0.06 sec)
Hf.inp -14315.157855084750 OK ( 0.31 sec)
Hg.inp -18489.969415112209 OK ( 0.89 sec)
H.inp -0.457648648451 OK ( 0.06 sec)
Ho.inp -12061.463640656377 OK ( 0.44 sec)
I.inp -6277.337937891355 OK ( 0.04 sec)
In.inp -5742.002592064520 OK ( 0.58 sec)
Ir.inp -16809.392853649329 OK ( 0.62 sec)
K.inp -599.894767798058 OK ( 0.06 sec)
Kr.inp -1202.238539503367 OK ( 0.15 sec)
La.inp -8907.178393447984 OK ( 0.17 sec)
Li.inp -7.448964316275 OK ( 0.06 sec)
Lr.inp -33560.761446558659 OK ( 0.32 sec)
Lu.inp -13847.754838320010 OK ( 0.18 sec)
Md.inp -32034.920390459101 OK ( 0.26 sec)
Mg.inp -199.838235999810 OK ( 0.07 sec)
Mn.inp -1148.426745992361 OK ( 0.36 sec)
Mo.inp -7.280764062212 OK ( 0.13 sec)
Na.inp -162.164361900050 OK ( 0.94 sec)
Nb.inp -3788.706944734593 OK ( 0.20 sec)
Nd.inp -9285.360557295468 OK ( 0.64 sec)
Ne.inp -128.741292431383 OK ( 0.62 sec)
Ni.inp -1507.584369129008 OK ( 0.63 sec)
N.inp -54.324392743876 OK ( 0.18 sec)
No.inp -32781.062987846883 OK ( 0.24 sec)
Np.inp -26324.227023421794 OK ( 0.15 sec)
O.inp -74.916452218172 OK ( 0.14 sec)
Os.inp -16293.593739778868 OK ( 0.32 sec)
Pa.inp -25009.637645804250 OK ( 0.37 sec)
Pb.inp -19523.620036653600 OK ( 0.72 sec)
Pd.inp -4937.941493761924 OK ( 0.95 sec)
P.inp -341.025422074612 OK ( 0.97 sec)
Pm.inp -9651.249736044892 OK ( 0.46 sec)
Po.inp -20670.502303047509 OK ( 0.35 sec)
Pr.inp -8895.969300207924 OK ( 0.40 sec)
Pt.inp -16995.855824396451 OK ( 0.33 sec)
Pu.inp -27028.459891878814 OK ( 0.82 sec)
Ra.inp -14723.104398983749 OK ( 0.19 sec)
Rb.inp -2936.319637163684 OK ( 0.57 sec)
Re.inp -15779.783125021499 OK ( 0.22 sec)
Rh.inp -4682.991529519683 OK ( 0.12 sec)
Rn.inp -21819.776384259421 OK ( 0.62 sec)
Ru.inp -4438.882360361492 OK ( 0.39 sec)
Sb.inp -6310.230407621425 OK ( 0.35 sec)
Sc.inp -758.665287388328 OK ( 0.29 sec)
Se.inp -2401.120959563850 OK ( 0.63 sec)
Si.inp -289.360567005379 OK ( 0.44 sec)
S.inp -398.093297681921 OK ( 0.47 sec)
Sm.inp -10038.122558654824 OK ( 0.85 sec)
Sn.inp -6019.814831869669 OK ( 0.36 sec)
Sr.inp -3129.388218546494 OK ( 0.30 sec)
Ta.inp -14795.474901677388 OK ( 0.41 sec)
Tb.inp -11229.649115708417 OK ( 0.42 sec)
Tc.inp -4206.714144398889 OK ( 0.23 sec)
Te.inp -6614.277191170418 OK ( 0.55 sec)
Th.inp -24362.665311389996 OK ( 0.67 sec)
Ti.inp -849.069869775764 OK ( 0.45 sec)
Tl.inp -18964.980392422684 OK ( 0.23 sec)
Tm.inp -12943.673231341252 OK ( 0.71 sec)
U.inp -25598.130377186193 OK ( 0.87 sec)
V.inp -941.660675122610 OK ( 0.13 sec)
W.inp -15283.018032218417 OK ( 0.45 sec)
Xe.inp -5307.534782330813 OK ( 0.21 sec)
Yb.inp -13395.794054369153 OK ( 0.27 sec)
Y.inp -3333.557345854184 OK ( 0.20 sec)
Zn.inp -1699.535304184783 OK ( 0.09 sec)
Zr.inp -3536.662607697584 OK ( 0.40 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/ATOM/regtest-1 (76 of 246) done in 148.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/SE/regtest-3-4 (104 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-nmr-uks-1
O2-UKS-NMR-1.inp 0.681314E+03 OK ( 7.49 sec)
O2-UKS-NMR-2.inp 0.681796E+03 OK ( 7.42 sec)
O2-UKS-NMR-3.inp 0.681173E+03 OK ( 7.26 sec)
O2-UKS-NMR-4.inp 0.714205E+03 OK ( 2.94 sec)
O2-UKS-NMR-5.inp 0.681796E+03 OK ( 7.49 sec)
O2-UKS-NMR-6.inp 0.681796E+03 OK ( 7.05 sec)
O2-UKS-NMR-7.inp 0.681056E+03 OK ( 8.87 sec)
O2-UKS-NMR-8.inp 0.681796E+03 OK ( 7.09 sec)
O2-UKS-NMR-9.inp 0.681173E+03 OK ( 7.19 sec)
O2-UKS-NMR-10.inp 0.681056E+03 OK ( 7.36 sec)
O2-UKS-NMR-11.inp 0.681796E+03 OK ( 7.70 sec)
O2-UKS-NMR-12.inp 0.680229E+03 OK ( 6.69 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-nmr-uks-1 (86 of 246) done in 100.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-mp2-3 (105 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-almo-md
almo-md-full-scf.inp -136.705845206653635 OK ( 36.68 sec)
almo-md-full-x-then-scf.inp -136.986095053499213 OK ( 32.20 sec)
almo-md-no-aspc.inp -136.473484271103160 OK ( 22.89 sec)
xalmo-scf-md.inp -136.705599282831713 OK ( 25.15 sec)
almo-md.inp -136.622582483465862 OK ( 14.52 sec)
almo-md-wannier.inp -136.473478972490227 OK ( 8.24 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-almo-md (78 of 246) done in 147.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-sccs-2 (106 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QMMM/SE/regtest
water_3.inp -0.127773471727E+02 OK ( 0.98 sec)
mol.inp -0.713831957463E+02 OK ( 23.57 sec)
h2_dbg_0.inp -0.752127006152E-02 OK ( 0.49 sec)
h2_dbg_1.inp 0.744910443617E-01 OK ( 0.54 sec)
h2_dbg_-2_2.inp -316.51427641772011 OK ( 0.14 sec)
h2_dbg_-2.inp -14.74473538369448 OK ( 0.13 sec)
water_3_fdbg.inp -348.94150458005100 OK ( 2.38 sec)
water_3_fdbg_inv.inp -352.12828908277055 OK ( 2.60 sec)
water_3_full.inp -12.8190719912 OK ( 1.61 sec)
water_3_full_num.inp -12.8190719693 OK ( 1.81 sec)
water_3_NOwalls.inp -0.127907027267E+02 OK ( 7.87 sec)
water_3_walls.inp -0.127764135533E+02 OK ( 7.14 sec)
water_3_walls_q.inp -0.127866977452E+02 OK ( 9.82 sec)
zwitt.inp -0.336338875788E+02 OK ( 4.47 sec)
mol_CSVR_gen1.inp -0.376904929147E+02 OK ( 8.25 sec)
mol_CSVR_gen2.inp -0.376750907406E+02 OK ( 8.75 sec)
mol_CSVR_gen3.inp -0.377007451987E+02 OK ( 8.23 sec)
mol_sph_cut.inp -0.707096968263E+02 OK ( 11.68 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QMMM/SE/regtest (84 of 246) done in 123.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-dm-ls-scf-3 (107 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/Fist/regtest-12
water_3_dist_2.inp -0.146090953012E-03 OK ( 3.40 sec)
water_3_dist_3.inp 0.125671951245E-02 OK ( 5.65 sec)
water32_hbonds_3.inp -0.153983716098E-01 OK ( 0.41 sec)
water32_hbonds_4.inp -0.306067373566E-01 OK ( 0.29 sec)
water_massive.inp -0.643671130284E+01 OK ( 2.20 sec)
water_3_dist_startC.inp -0.145189973904E-03 OK ( 3.06 sec)
acn-3.inp - OK ( 1.66 sec)
H2O-fixd-rest.inp 0.270339895452E-02 OK ( 0.59 sec)
H2O-fixd-rest-2.inp 0.113616767819E-02 OK ( 0.27 sec)
H2O-restraint_1.inp 0.302410439733E-02 OK ( 0.53 sec)
H2O-restraint_2.inp 0.549027732099E-02 OK ( 0.35 sec)
ethene_colv3.inp 0.444220660597E-02 OK ( 1.32 sec)
nh3_4x6_fixd.inp -0.614486476805E+00 OK ( 0.68 sec)
water_3_g3x3_fxd.inp -0.151680542408E-03 OK ( 2.18 sec)
test_pair.inp -0.138093943980071 OK ( 0.11 sec)
test_ub1.inp 3.217393655177664 OK ( 0.11 sec)
test_ub2.inp 2.580760859555949 OK ( 0.06 sec)
mfi.inp 0.433855168086E+00 OK ( 2.39 sec)
water_3_dist_inter.inp 0.313590831335E-02 OK ( 2.95 sec)
water_3_dist_inter2.inp -0.150416431078E-03 OK ( 3.16 sec)
water_3_dist_mix.inp 0.237036295788E-02 OK ( 3.37 sec)
H2O-constr_1_ext.inp -0.215250233163E-04 OK ( 0.41 sec)
H2O-restraint_1_ext.inp 0.302410439733E-02 OK ( 0.34 sec)
nh3_4x6_ext.inp -0.448911308961E+00 OK ( 0.65 sec)
nh3_r4x6_ext.inp -0.448319509376E+00 OK ( 0.56 sec)
water_3_g3x3_ext.inp 0.385661810330E-02 OK ( 2.60 sec)
water_3_rg3x3_ext.inp 0.113447756830E-02 OK ( 2.32 sec)
H2OFe-5_75-3.inp -0.468442186412E+01 OK ( 1.55 sec)
H2OFe-5_75-4.inp -0.463709905128E+01 OK ( 1.37 sec)
H2OFe-5_75-5.inp -0.463709905128E+01 OK ( 1.49 sec)
H2OFe-5_75-6.inp -0.484120270229E+01 OK ( 1.44 sec)
H2OFe-5_75-7.inp -0.506501402353E+01 OK ( 1.24 sec)
water_3_dist_2_restr.inp 0.705966204146E-03 OK ( 3.51 sec)
interface.inp -0.582242994901E+00 OK ( 0.33 sec)
interface-2.inp - OK ( 0.20 sec)
mfi_geo.inp 0.1229559807 OK ( 1.79 sec)
mfi_geo2.inp 0.0119785072 OK ( 3.13 sec)
mfi_geo3.inp 0.0000039863 OK ( 1.95 sec)
nh3_fixd_x.inp -0.551955955308E+00 OK ( 0.97 sec)
nh3_fixd_xy.inp -0.558215902527E+00 OK ( 1.53 sec)
nh3_fixd_y.inp -0.546765909699E+00 OK ( 1.07 sec)
nh3_fixd_z.inp -0.558873806830E+00 OK ( 1.29 sec)
argon_opt_cell.inp -0.1961397738 OK ( 28.93 sec)
argon_opt_cell_ks.inp -0.1951755635 OK ( 25.17 sec)
argon_opt_cell_md.inp 0.1617110873 OK ( 4.01 sec)
Si_tersoff.inp -4.9278652447 OK ( 6.51 sec)
nptf_ortho.inp -0.168009364660E+01 OK ( 0.87 sec)
nptf_ortho_screen.inp -0.168087079523E+01 OK ( 0.83 sec)
bonded-1.inp 0.163326996014E-02 OK ( 0.22 sec)
bonded-2.inp -0.321706670827E+00 OK ( 0.32 sec)
ch4legendre.inp 0.000337730329915 OK ( 0.05 sec)
bonded-3.inp 0.168535489010E-02 OK ( 0.28 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/Fist/regtest-12 (71 of 246) done in 188.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-hole-funct (108 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-gapw-4
CO.inp -111.98853660284675 OK ( 1.45 sec)
CO_xastpxfh.inp -92.34078808086254 OK ( 4.08 sec)
CO_xastpxfh_locall.inp -92.76703520816118 OK ( 4.88 sec)
CO_xastpxfh_150Ry.inp -92.84739365620341 OK ( 5.99 sec)
CO_xastpxfh_pdos.inp -92.34078808086254 OK ( 4.97 sec)
H2O_gpw.inp -17.10774257571092 OK ( 5.28 sec)
Ne-BP.inp -128.04346037104071 OK ( 3.88 sec)
H2O_gpw_full_gapw.inp -17.10774257571092 OK ( 4.90 sec)
H2O_Onopaw.inp -17.10774257571092 OK ( 9.60 sec)
H2O_allnopaw.inp -16.14000416607895 OK ( 25.30 sec)
H2O_Hnopaw_pp.inp -14.67461511722387 OK ( 0.98 sec)
H_hf_gapw_forcepaw.inp -0.42427650604843 OK ( 2.11 sec)
H_hf_gapw_nopaw.inp -0.42419312869533 OK ( 3.47 sec)
H_hf_gapw_nopaw_full.inp -0.42419312869533 OK ( 1.89 sec)
H2O_Onopaw_gop.inp -17.10699808931048 OK ( 6.04 sec)
Fe.inp -1169.32261586004552 OK ( 1.45 sec)
H2O_constant_extpot_GAPW.inp -17.15693243216048 OK ( 5.50 sec)
H2O_uniform_efield_GAPW.inp -17.15696477358609 OK ( 6.38 sec)
O2_xas_beta_spin.inp -20.79715367779690 OK ( 8.06 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-gapw-4 (83 of 246) done in 130.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/MC/regtest (109 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-ps-implicit-1-3
Ar_mixed_aa_planar.inp -21.07446802012413 OK ( 55.89 sec)
Ar_mixed_planar.inp -21.07446762463987 OK ( 21.54 sec)
Ar_mixed_aa_planar-ns_cell.inp -31.31642933739783 OK ( 3.73 sec)
Ar_spatial_dep_dielec.inp -33.08869360710990 OK ( 38.15 sec)
Ar_mixed_aa_planar-osc-field.inp -21.07446806132566 OK ( 50.90 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-ps-implicit-1-3 (74 of 246) done in 176.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/SE/regtest-3-2 (110 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QMMM/QS/regtest-1
Ar-qmmm.inp -5.23877205270836 OK ( 0.71 sec)
H2O-qmmm-gauss-1.inp -16.70851092183909 OK ( 16.40 sec)
H2O-qmmm-gauss-2.inp -16.86188849951898 OK ( 2.65 sec)
H2O-qmmm-gauss-3.inp -16.83342020737358 OK ( 2.69 sec)
H2O-qmmm-gauss-4.inp -16.8201504947 OK ( 7.08 sec)
H2O-qmmm-gauss-5.inp -16.86188849951898 OK ( 1.75 sec)
H2O-qmmm-gauss-6.inp -16.78375982392697 OK ( 1.69 sec)
H2O-qmmm-gauss-7.inp -16.89896479547880 OK ( 1.90 sec)
H2O-qmmm-gauss-8.inp -16.87501328402680 OK ( 3.27 sec)
H2O-qmmm-gauss-9.inp -16.69361998788066 OK ( 1.17 sec)
H2O-qmmm-gauss-10.inp -16.76034008277380 OK ( 1.03 sec)
H2O-qmmm-gauss-11.inp -16.5977721447 OK ( 1.72 sec)
H2O-qmmm-gauss-12.inp -16.85836829399452 OK ( 1.50 sec)
H2O-qmmm-gauss-13.inp -16.67363982385438 OK ( 4.15 sec)
H2O-qmmm-none-1.inp -16.8984814277 OK ( 2.83 sec)
H2O-qmmm-gauss-14.inp -17.1808434448 OK ( 7.10 sec)
H2O-qmmm-gauss-15.inp -17.1591059585 OK ( 2.16 sec)
H2O-qmmm-gauss-16.inp -17.1808130385 OK ( 3.27 sec)
H2O-qmmm-gauss-17.inp -17.1808263887 OK ( 2.98 sec)
H2O-qmmm-gauss-18.inp -17.4328106395 OK ( 5.26 sec)
H2O-qmmm-gauss-19.inp -17.4328106395 OK ( 6.03 sec)
H2O-qmmm-none-force-mixing-1.inp -33.47241414134167 OK ( 44.14 sec)
H2O-qmmm-gauss-force-mixing-1.inp -50.19552620359778 OK ( 55.33 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QMMM/QS/regtest-1 (69 of 246) done in 202.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-bs (111 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-hybrid-4
H2_PW_HFX.inp -0.7221763379 OK ( 2.47 sec)
CH4-PBE0_TC.inp -7.94392207396087 OK ( 7.41 sec)
CH3-PBE0_TC.inp -7.34351803812911 OK ( 10.27 sec)
CH3-PBE0_TC_LRC.inp -7.35848767040132 OK ( 25.24 sec)
CH4-PBE0_TC_LRC.inp -7.96099821194778 OK ( 12.44 sec)
farming-1.inp - OK ( 18.23 sec)
Ne_hybrid-rcam-b3lyp_tc.inp -128.87196715853659 OK ( 1.98 sec)
Ne-periodic-shortrange.inp -772.98184640121008 OK ( 17.10 sec)
wB97X-V.inp -1.11098988553660 OK ( 6.39 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-hybrid-4 (88 of 246) done in 111.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-dft-filtermat (112 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/Pimd/regtest-2
water-micro-helium.inp 1.0713489620190562E-003 OK ( 81.26 sec)
water-micro-helium-therminit.inp 1.0713749938279218E-003 OK ( 80.80 sec)
w512_pint_nose.inp 9.5780711530210212 OK ( 4.05 sec)
w512_pint_gle.inp -3.5646497002020774 OK ( 6.18 sec)
w512_pint_pile.inp 3.1079980573539614 OK ( 6.57 sec)
w512_pint_piglet.inp 218.99114652708906 OK ( 60.32 sec)
w512_pint_qtb_fp0.inp 3.1097152626523572 OK ( 7.64 sec)
w512_pint_qtb_fp1.inp 3.1102704018032394 OK ( 8.12 sec)
w512_pint_qtb_fp1-1.restart 8.5170440538048169 OK ( 9.27 sec)
centroid_velocity_init.inp 0.32999751991202325 OK ( 1.04 sec)
he32_density.inp -2.1415575929544138E-005 OK ( 6.45 sec)
he32_only_worm.inp 3.2848032583585626E-004 OK ( 51.64 sec)
he32_only_worm_restart.inp 3.1056893819001900E-004 OK ( 18.82 sec)
water-in-helium-worm.inp -4.2435303435780906E-004 OK ( 56.45 sec)
water-in-helium-striding.inp 9.2149634888322771E-002 OK ( 51.63 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/Pimd/regtest-2 (26 of 246) done in 496.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-nmr-4 (113 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-mp2-3
H2O-03.inp -17.156342200878431 OK ( 10.79 sec)
CH3_GPW.inp -7.299545357465923 OK ( 17.51 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-mp2-3 (105 of 246) done in 31.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-gpw-7 (114 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/Fist/regtest-7-2
UO2-2x2x2-coord-scaled-2.inp -77.461096482420359 OK ( 0.37 sec)
UO2-2x2x2-coord-scaled-3.inp -77.461096482423017 OK ( 0.36 sec)
UO2-2x2x2-binary_restart-1.inp -77.451036391549252 OK ( 0.64 sec)
UO2-2x2x2-binary_restart-2.inp -77.426819124310725 OK ( 0.74 sec)
UO2-2x2x2-binary_restart-3.inp -77.401272663672373 OK ( 0.85 sec)
UO2-2x2x2-binary_restart-4.inp -77.384190547741795 OK ( 0.68 sec)
UO2-2x2x2-binary_restart-cs-1.inp -118.496049328333186 OK ( 1.12 sec)
UO2-2x2x2-binary_restart-cs-2.inp -118.466826928839851 OK ( 1.00 sec)
UO2-2x2x2-binary_restart-cs-3.inp -118.436664461699593 OK ( 1.28 sec)
UO2-2x2x2-binary_restart-cs-4.inp -118.419916184934948 OK ( 1.05 sec)
UO2-2x2x2-binary_restart-scaled-1.inp -77.451036422535751 OK ( 0.76 sec)
UO2-2x2x2-binary_restart-scaled-2.inp -77.426818554410289 OK ( 0.67 sec)
UO2-2x2x2-binary_restart-scaled-3.inp -77.401271299843842 OK ( 0.77 sec)
UO2-2x2x2-binary_restart-scaled-4.inp -77.384189078997920 OK ( 0.68 sec)
UO2-2x2x2-binary_restart-cs-scaled-1.inp -118.496049653055763 OK ( 1.04 sec)
UO2-2x2x2-binary_restart-cs-scaled-2.inp -118.466826735735538 OK ( 1.02 sec)
UO2-2x2x2-binary_restart-cs-scaled-3.inp -118.436663515106034 OK ( 1.20 sec)
UO2-2x2x2-binary_restart-cs-scaled-4.inp -118.419914424522517 OK ( 1.05 sec)
UO2-switch2binary_restart-1.inp -77.426302152735047 OK ( 1.16 sec)
UO2-switch2binary_restart-2.inp -77.379440574247937 OK ( 0.85 sec)
UO2-switch2binary_restart-3.inp -77.372160495540058 OK ( 0.93 sec)
UO2-2x2x2-binary_restart-cs-5.inp -118.421184137358864 OK ( 1.35 sec)
UO2-2x2x2-binary_restart-cs-6.inp -118.437600962788110 OK ( 1.01 sec)
UO2-2x2x2-binary_restart-cs-7.inp -118.436969918737873 OK ( 2.95 sec)
UO2-2x2x2-binary_restart-cs-8.inp -118.440298183958134 OK ( 3.05 sec)
UO2-2x2x2-non-harm-cs.inp -118.471207246616984 OK ( 2.63 sec)
UO2-2x2x2-genpot_units.inp -77.461096432231173 OK ( 0.82 sec)
UO2-2x2x2-binary_restart-npt-nve-1.inp -77.447361627232752 OK ( 0.71 sec)
UO2-2x2x2-binary_restart-npt-nve-2.inp -77.423550550309457 OK ( 2.06 sec)
UO2-2x2x2-binary_restart-npt-nve-cs-1.inp -118.496676418722075 OK ( 0.97 sec)
UO2-2x2x2-binary_restart-npt-nve-cs-2.inp -118.468200950219909 OK ( 2.40 sec)
UO2-2x2x2-binary_restart-nve-npt-1.inp -77.451043466455303 OK ( 0.59 sec)
UO2-2x2x2-binary_restart-nve-npt-2.inp -77.422933585101291 OK ( 1.83 sec)
UO2-2x2x2-binary_restart-nve-npt-cs-1.inp -118.508379553618425 OK ( 1.09 sec)
UO2-2x2x2-binary_restart-nve-npt-cs-2.inp -118.506726020459780 OK ( 2.58 sec)
UO2-2x2x2-cascade-1.inp -77.223324647984825 OK ( 4.72 sec)
UO2-2x2x2-nocs2cs-nve-1.inp -77.451043466455303 OK ( 0.60 sec)
UO2-2x2x2-nocs2cs-nve-2.inp -118.461799043114780 OK ( 1.02 sec)
UO2-2x2x2-nocs2cs-nve-3.inp -77.400354384089610 OK ( 0.56 sec)
UO2-2x2x2-nocs2cs-nvt-1.inp -77.451036391549252 OK ( 0.57 sec)
UO2-2x2x2-nocs2cs-nvt-2.inp -118.463066793266336 OK ( 0.92 sec)
UO2-2x2x2-nocs2cs-nvt-3.inp -77.402157165972909 OK ( 0.60 sec)
UO2-2x2x2-nocs2cs-npt-1.inp -77.447361627232752 OK ( 0.65 sec)
UO2-2x2x2-nocs2cs-npt-2.inp -118.468476040377197 OK ( 0.91 sec)
UO2-2x2x2-nocs2cs-npt-3.inp -77.400614122543757 OK ( 0.58 sec)
UO2-2x2x2-nocs2cs-nvt2nve-1.inp -77.451036391549252 OK ( 0.83 sec)
UO2-2x2x2-nocs2cs-nvt2nve-2.inp -118.463067373915493 OK ( 0.86 sec)
UO2-2x2x2-nocs2cs-nvt2nve-3.inp -77.402162598499316 OK ( 0.83 sec)
UO2-2x2x2-geo_opt-bfgs.inp -77.448416774070566 OK ( 0.83 sec)
UO2-2x2x2-geo_opt-cg.inp -77.448416774068065 OK ( 0.43 sec)
UO2-2x2x2-geo_opt-lbfgs.inp -77.448416774070637 OK ( 0.49 sec)
UO2-2x2x2-cs-geo_opt-bfgs.inp -118.530158827853597 OK ( 2.75 sec)
UO2-2x2x2-cs-geo_opt-cg.inp -118.530158827851608 OK ( 0.46 sec)
UO2-2x2x2-cs-geo_opt-lbfgs.inp -118.530158827854933 OK ( 0.59 sec)
UO2-4x4x4-fixd.inp -619.588154772237203 OK ( 1.24 sec)
UO2-4x4x4-cs-fixd.inp 0.008410 OK ( 1.65 sec)
UO2-4x4x4-cs-fixd-restart.inp 0.017655 OK ( 1.85 sec)
UO2-4x4x4-cs-fixd-nvt.inp 0.041076 OK ( 2.06 sec)
UO2-4x4x4-cs-fixd-npt.inp 0.045987 OK ( 1.64 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/Fist/regtest-7-2 (85 of 246) done in 138.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/Fist/regtest-pol (115 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-embed
H2O_H2_pbe.inp -18.321636360947686 OK ( 41.22 sec)
H2O_H2_pbe_mp2.inp -18.317851232514535 OK ( 41.97 sec)
H2O_H2_pbe_rpa_restart.inp -18.361086664746150 OK ( 13.30 sec)
H4_H8_pbe_pbe0_const_pot.inp -3.975521805908166 OK ( 122.69 sec)
H_H_pbe_pbe0_triplet.inp -0.940297234711923 OK ( 12.84 sec)
H_H_pbe_pbe0_triplet_restart.inp -0.940297234558189 OK ( 14.78 sec)
H_H_pbe_pbe0_singlet_roks.inp -1.050607185244876 OK ( 26.00 sec)
H2O_H2_pbe_grid.inp -18.324624974105660 OK ( 41.65 sec)
H_H_pbe_pbe0_triplet_grid.inp -0.940288265387299 OK ( 11.38 sec)
H_H_pbe_pbe0_triplet_grid_restart_cube.inp -0.940288265378219 OK ( 12.94 sec)
H_H_given_embed.inp -0.490806789474798 OK ( 3.50 sec)
H2O_H2_pbe_baerends_uks.inp -18.324676017164688 OK ( 81.16 sec)
H2O_H2_pbe_FAB.inp -18.382658542703574 OK ( 65.75 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-embed (13 of 246) done in 504.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/Fist/regtest-6 (116 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-nmr-6
ch4-gapw-1.inp 0.332896E+03 OK ( 3.25 sec)
ch4-gapw-2.inp 0.333015E+03 OK ( 1.85 sec)
ch4-gapw-3.inp 0.333051E+03 OK ( 3.89 sec)
ch4-gapw-4.inp 0.333493E+03 OK ( 3.70 sec)
ch4-gapw-5.inp 0.290901E+03 OK ( 2.46 sec)
no-gapw-1.inp 0.243661E+04 OK ( 8.69 sec)
no-gapw-2.inp 0.134947E+05 OK ( 3.58 sec)
no-gapw-3.inp 0.135135E+05 OK ( 4.21 sec)
no-gapw-4.inp 0.380130E+03 OK ( 6.93 sec)
no-gapw-5.inp 0.163574E+05 OK ( 2.76 sec)
ch4-gapw-1-distributed.inp 0.332896E+03 OK ( 3.56 sec)
ch4-gapw-1-replicated.inp 0.332896E+03 OK ( 3.32 sec)
no-gapw-1-distributed.inp 0.243668E+04 OK ( 8.58 sec)
no-gapw-1-replicated.inp 0.243668E+04 OK ( 8.01 sec)
w2_qmmm-1.inp 0.229358E+03 OK ( 3.25 sec)
w2_qmmm-2.inp 0.230058E+03 OK ( 3.30 sec)
w2_qmmm-3.inp 0.230140E+03 OK ( 2.39 sec)
ch4-gapw-gpw-1.inp 0.163314E+03 OK ( 1.17 sec)
no-gapw-gpw-1.inp 0.162122E+04 OK ( 1.71 sec)
h2-gapw-1.inp 0.236339E+02 OK ( 1.00 sec)
ch3m-gapw-1.inp 0.424976E+03 OK ( 3.68 sec)
ch3p-gapw-1.inp 0.692084E+03 OK ( 3.63 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-nmr-6 (90 of 246) done in 113.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-ps-implicit-1-2 (117 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/SE/regtest-2-2
Pt-cis-2xpet3Cl2.inp -3116.62376488257905 OK ( 4.08 sec)
ZrF2-PM6.inp -986.05934590963295 OK ( 1.16 sec)
Hg_cat.inp -17.60873200000000 OK ( 0.54 sec)
Hg_dicat.inp 679.86329923655944 OK ( 0.15 sec)
Hg_dicat2.inp 679.86329923655944 OK ( 0.12 sec)
Hg_dicat3.inp 679.86329923655944 OK ( 0.11 sec)
Fe2.inp -841.18110698087833 OK ( 0.48 sec)
FeC.inp -545.05816363206452 OK ( 0.51 sec)
FeH_1cat.inp -427.83088810217498 OK ( 0.44 sec)
FeH_7cat.inp -144.32569270051403 OK ( 0.33 sec)
FeH_8cat.inp -46.77363824958211 OK ( 0.41 sec)
FeH_9cat.inp 11798.83943644446481 OK ( 0.11 sec)
Pt-cis-2xpet3Cl2-si.inp -3116.33141968342579 OK ( 2.89 sec)
Pt-cis-2xpet3Cl2-si-noc.inp -3116.62376488257905 OK ( 3.48 sec)
CH3Cl2.inp -675.24590158166950 OK ( 2.25 sec)
c2h5cl.inp -567.95662868872807 OK ( 15.88 sec)
sio2.inp -655.26147156431978 OK ( 4.39 sec)
stp1.inp -1789.84713338782808 OK ( 0.33 sec)
stp2.inp -1866.80999960501481 OK ( 0.44 sec)
stp3.inp -1830.57737362865964 OK ( 0.49 sec)
stp4.inp -1855.59205973407916 OK ( 0.42 sec)
stp6.inp -1789.84713338782808 OK ( 0.51 sec)
scan_zn_1w_cp2k.inp -282.31129947389206 OK ( 2.88 sec)
zn_1w_debug.inp -329.29454943705423 OK ( 11.43 sec)
H2O-32.inp -10178.11028409520804 OK ( 4.87 sec)
O2-UKS-MNDO-relax_multip.inp -641.59778113983702 OK ( 0.58 sec)
2h2o_disp1.inp -649.05174548613320 OK ( 0.42 sec)
2h2o_disp2.inp -649.05174548613320 OK ( 0.38 sec)
2h2o_disp3.inp -649.14047694570911 OK ( 0.90 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/SE/regtest-2-2 (93 of 246) done in 92.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/SE/regtest-2-1 (118 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-hfx-periodic
H2O-trunc-2.inp -75.99943504501110 OK ( 3.71 sec)
H2O-trunc-auto.inp -75.99943504501110 OK ( 3.60 sec)
H2O-coul-0.inp -76.02314790926958 OK ( 2.86 sec)
H2O-trunc-auto-md.inp -0.752385976549E+02 OK ( 5.86 sec)
CH3-trunc-auto.inp -39.13005530521968 OK ( 5.17 sec)
CH3-trunc-1.inp -39.36116309707648 OK ( 6.18 sec)
CH3-trunc-auto-md.inp -0.387264302053E+02 OK ( 13.02 sec)
CH3-coul-0.inp -39.39910229688981 OK ( 7.47 sec)
h2o-respa.inp -76.02310918725365 OK ( 42.90 sec)
h2o-respa_restart.inp -76.02267217093706 OK ( 22.56 sec)
H2O-id-auto.inp -88.00800458674914 OK ( 3.78 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-hfx-periodic (87 of 246) done in 135.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-dft-vdw-corr-2 (119 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-sccs-2
H2O_sccs_otdiis_cd5.inp -17.22654049549434 OK ( 39.50 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-sccs-2 (106 of 246) done in 41.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-sparsity (120 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-gapw
H2O-gapw-gth.inp -17.16034506414224 OK ( 1.28 sec)
H2O-gapw-all.inp -75.88129901176883 OK ( 1.33 sec)
H2O-gapw-all_localize.inp 7.0288209649 OK ( 0.80 sec)
H2O-gapw-all_localize_crazy.inp 7.0288209644 OK ( 0.65 sec)
H2O-gapw-all_loc_list.inp 6.9876037457 OK ( 0.99 sec)
H2O-gapwxc-gth.inp -17.16421780562204 OK ( 3.40 sec)
H2S-gapw.inp -11.26886317833762 OK ( 1.31 sec)
HF_gapw_all_LB.inp -98.78814781392752 OK ( 1.76 sec)
OF_gapw_all_lsd_LB.inp -174.10093735000530 OK ( 4.03 sec)
H-gapw-all.inp -0.49303180665610 OK ( 0.97 sec)
He2-all.inp -5.00398521082517 OK ( 1.59 sec)
He2-all-md.inp -5.02915069982269 OK ( 7.13 sec)
H2O-gapw-gth-pvh.inp -17.16034506414224 OK ( 1.25 sec)
H2O-gapw-all_noortho.inp -75.88145710711660 OK ( 2.50 sec)
H2O-gapw-all_localize_noortho.inp 7.0317611595 OK ( 0.90 sec)
H2O-gapw-all_localize_crazy_noortho.inp 7.0317611684 OK ( 0.92 sec)
Be_GAPW.inp -14.78558413889532 OK ( 1.05 sec)
Na_atom.inp -154.80563563673007 OK ( 4.70 sec)
h2o_dist.inp -17.10541211310302 OK ( 3.31 sec)
H2S-gapw-gop.inp -11.25667348915520 OK ( 2.62 sec)
H2S-gapw-ot.inp -11.03318649903150 OK ( 1.29 sec)
H2S-gapw-gop-ot.inp -11.25777225793762 OK ( 2.80 sec)
xrd.inp - OK ( 3.05 sec)
HF_gapw_TPSS.inp -100.48458714816522 OK ( 44.78 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-gapw (89 of 246) done in 125.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-admm-2 (121 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-ot-1
H2O.inp -17.13993164015303 OK ( 1.98 sec)
H2O-print.inp -17.13993164015303 OK ( 13.52 sec)
H2O-OT-1.inp -17.13993288492851 OK ( 2.50 sec)
H2O-OT-2.inp -17.13993271168249 OK ( 2.05 sec)
H2O-OT-3.inp -17.14010565282602 OK ( 7.00 sec)
H2O-OT-4.inp -17.13983663781178 OK ( 1.47 sec)
H2O-OT-5.inp -17.14028119979586 OK ( 0.74 sec)
H2O-OT-6.inp -17.14023441029536 OK ( 3.30 sec)
H2-1.inp -0.81434928939886 OK ( 2.93 sec)
H2-2.inp -0.80551808334119 OK ( 2.16 sec)
H2-3.inp -0.81893458480537 OK ( 3.24 sec)
Ar-14.inp -20.95260103651541 OK ( 0.54 sec)
Ar-15.inp -20.94915328744440 OK ( 0.91 sec)
Ar-16.inp -20.95260103651541 OK ( 0.66 sec)
Ar-17.inp -20.94915310647808 OK ( 0.56 sec)
Ar-18.inp -20.95260103651541 OK ( 0.49 sec)
Ar-19.inp -20.94915329488925 OK ( 0.71 sec)
Ar-20.inp -20.95260103651541 OK ( 0.49 sec)
Ar-21.inp -20.94915329581158 OK ( 0.64 sec)
H2O-7.inp -16.61131961071498 OK ( 0.83 sec)
H2O-8.inp -16.81098264028681 OK ( 2.59 sec)
H2O-9.inp -16.81101028499615 OK ( 1.65 sec)
H2O-10.inp -16.81101154767017 OK ( 2.04 sec)
H2O-OT-ASPC-1.inp -17.13993294716182 OK ( 4.04 sec)
H2O-OT-ASPC-2.inp -17.13994191007623 OK ( 2.79 sec)
H2O-OT-ASPC-3.inp -17.13994199188305 OK ( 3.52 sec)
H2O-OT-ASPC-4.inp -17.13994198373086 OK ( 4.78 sec)
H2O-OT-ASPC-5.inp -17.13993068757215 OK ( 2.57 sec)
H2O-OT-ASPC-6.inp -17.13941008471567 OK ( 2.70 sec)
H2O-bs_input.inp -17.13993294311398 OK ( 3.35 sec)
H2O-broyden-1.inp -17.16150836007282 OK ( 3.89 sec)
H2O-broyden-2.inp -17.16049547966201 OK ( 4.54 sec)
H2O-inverse_up.inp -17.14017488226970 OK ( 2.82 sec)
H2O-magnetic.inp 0.00000000 OK ( 2.17 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-ot-1 (91 of 246) done in 128.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-double-hybrid-2 (122 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-ps-implicit-2-2
H2O_mixed_periodic_aa_planar.inp -17.23324626886946 OK ( 110.30 sec)
H2O_mixed_periodic_planar.inp -17.23057683721552 OK ( 92.89 sec)
H2O_spatial_rho_dep_dielec.inp -17.22446450192664 OK ( 38.59 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-ps-implicit-2-2 (68 of 246) done in 245.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/SE/regtest (123 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-kind
ch2o_1.inp -22.56644338703038 OK ( 1.15 sec)
ch2o_2.inp -22.56644338703038 OK ( 1.10 sec)
ch2o_3.inp -59.93603129436797 OK ( 0.98 sec)
ch2o_4.inp -59.93603129436797 OK ( 1.23 sec)
ch2o_5.inp -22.56644338703038 OK ( 1.01 sec)
ch2o_6.inp -59.93603129436797 OK ( 1.07 sec)
ch2o_7.inp -22.56644338703038 OK ( 1.04 sec)
ch2o_8.inp -22.56644338703038 OK ( 1.02 sec)
ch2o_9.inp -22.56644338703038 OK ( 0.92 sec)
H2_upf.inp -1.13501865816065 OK ( 13.28 sec)
H2O_upf.inp -17.11482087696992 OK ( 21.55 sec)
CH2O_upf.inp -22.74203148217811 OK ( 40.54 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-kind (97 of 246) done in 97.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-dm-ls-scf-1 (124 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/Fist/regtest-5
JAC.inp -0.123353543684E+03 OK ( 17.73 sec)
JAC_us.inp -0.123302841454E+03 OK ( 15.59 sec)
JAC_gen.inp -0.125331681881E+03 OK ( 15.23 sec)
arginine.inp 0.109450724370E+00 OK ( 0.61 sec)
arginine0.inp 0.115267385339E+00 OK ( 0.53 sec)
arginine_crossC.inp 0.115267385339E+00 OK ( 0.42 sec)
water_reord.inp 0.183700943310E-02 OK ( 2.77 sec)
phenobenz.inp 0.218738848255E+00 OK ( 0.58 sec)
liquid.inp -0.857747949868E+02 OK ( 1.75 sec)
wat125.inp -0.201482786158E+01 OK ( 1.00 sec)
wat125_Tanneal.inp 125.767 OK ( 0.60 sec)
wat125_Tanneal_restart.inp 443.013 OK ( 0.79 sec)
argon_GENPOT.inp -0.211229954170E+00 OK ( 3.75 sec)
H2O-1-GENPOT.inp -0.170754712778E-03 OK ( 0.27 sec)
H2O-1-GENPOT-2.inp -0.170754712778E-03 OK ( 0.53 sec)
argon_GENPOT_fcc-ql.inp 0.737253314905E+00 OK ( 0.80 sec)
H2OFe-5_75.inp -0.464085736111E+01 OK ( 1.20 sec)
acn-2.inp - OK ( 1.68 sec)
H2OFe-5_75-2.inp - OK ( 0.62 sec)
I3.inp 0.130398739829E+02 OK ( 0.37 sec)
water_tip4p.inp -0.111390529409E-01 OK ( 3.52 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/Fist/regtest-5 (99 of 246) done in 92.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-admm-dm (125 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-pao-4
H2_dist_0.7_pao.inp -1.162990066005039 OK ( 13.10 sec)
H2_dist_0.9_pao.inp -1.153696829898640 OK ( 10.69 sec)
H2_dist_1.2_pao.inp -1.105593015894113 OK ( 9.96 sec)
H2_dist_0.9_GP.inp -1.153605590905882 OK ( 1.10 sec)
H2_dist_0.9_NN.inp -1.153602373738036 OK ( 5.41 sec)
H2_dist_0.9_LAZY.inp -1.153510619357479 OK ( 1.08 sec)
H2_GP_pot_checkforces.inp - OK ( 8.24 sec)
H2_GP_overlap_checkforces.inp - OK ( 7.18 sec)
H2_GP_r12_checkforces.inp - OK ( 8.60 sec)
H2_LAZY_checkforces.inp - OK ( 12.60 sec)
H2_NN_r12_checkforces.inp - OK ( 13.28 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-pao-4 (96 of 246) done in 103.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-md-extrap (126 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-gapw-1
CO.inp -110.24233125204790 OK ( 0.88 sec)
CO_xastphh.inp -100.25171072119358 OK ( 1.28 sec)
CO_xastphh_r.inp -90.51322995242325 OK ( 2.88 sec)
CO_xastpfh.inp -79.09997117400192 OK ( 3.22 sec)
CH3SH_xastpfh_overlap.inp -430.51912534155156 OK ( 27.54 sec)
CH3SH_xastpfh_list.inp -430.51907934798282 OK ( 7.39 sec)
c8_pmix_gapw_all.inp -302.63376739633418 OK ( 8.66 sec)
c8_pmix_gapw_all_xashh.inp -297.77088288772671 OK ( 6.73 sec)
c8_broy_gapw_all.inp -303.76231051465788 OK ( 2.12 sec)
c8_broy_gapw_all_xashh.inp -296.95066303779686 OK ( 17.45 sec)
CO_xastpfh_gsot.inp -79.09997113686508 OK ( 3.88 sec)
CO_xastpflex.inp -104.77564814885629 OK ( 12.76 sec)
CO_xastpflex_c0.3l0.7.inp -96.35021344320560 OK ( 2.17 sec)
CO_xastpflex_c0.3.inp -96.24333752602523 OK ( 2.03 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-gapw-1 (94 of 246) done in 113.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-double-hybrid-3 (127 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-double-hybrid-2
H2O_B2GPPLYP.inp -76.279036985508782 OK ( 8.04 sec)
H2O_DSD-BLYP.inp -76.311305833143123 OK ( 8.41 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-double-hybrid-2 (122 of 246) done in 20.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-ps-implicit-2-3 (128 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/SE/regtest-3-4
SiO2_lr_quad.inp -80.527386668813506 OK ( 8.61 sec)
Al2O3.inp -202.455703790501047 OK ( 4.39 sec)
gly_noangvel.inp -0.496541901720E+02 OK ( 4.79 sec)
Co_complex.inp -134.129933982136208 OK ( 1.99 sec)
N3_rp_md.inp -270.165560049584087 OK ( 20.51 sec)
N3_dp_md.inp -270.165693708854405 OK ( 12.20 sec)
N3_rp_dp_md.inp -270.165612978418778 OK ( 13.34 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/SE/regtest-3-4 (104 of 246) done in 75.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-gpw-2-2 (129 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-nmr-1
H2O-NMR-1.inp 0.605916E+02 OK ( 4.74 sec)
H2O-NMR-1_rst.inp 0.605916E+02 OK ( 3.29 sec)
H2O-NMR-2.inp 0.605387E+02 OK ( 5.11 sec)
H2O-NMR-3.inp 0.604205E+02 OK ( 3.88 sec)
H2O-NMR-4.inp 0.751661E+02 OK ( 3.27 sec)
H2O-NMR-5.inp 0.605387E+02 OK ( 4.10 sec)
H2O-NMR-6.inp 0.605387E+02 OK ( 4.09 sec)
H2O-NMR-7.inp 0.605916E+02 OK ( 5.17 sec)
H2O-NMR-8.inp 0.605387E+02 OK ( 3.65 sec)
H2O-NMR-9.inp 0.604205E+02 OK ( 3.75 sec)
H2O-NMR-10.inp 0.605916E+02 OK ( 5.32 sec)
H2O-NMR-11.inp 0.605387E+02 OK ( 5.62 sec)
H2O-NMR-12.inp 0.606583E+02 OK ( 5.94 sec)
H2O-NMR-1-postene.inp 0.605916E+02 OK ( 3.87 sec)
H2O-NMR-1-postgeo.inp 0.641761E+02 OK ( 17.89 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-nmr-1 (100 of 246) done in 97.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-epr-1 (130 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-dft-filtermat
Si_bulk8.inp -31.297821641271835 OK ( 10.80 sec)
Si_bulk8-2.inp -31.297821641271835 OK ( 11.67 sec)
Si_bulk8-3.inp -31.297821641266069 OK ( 10.81 sec)
Si_bulk8-4.inp -31.297821641255481 OK ( 10.96 sec)
Si_bulk8-5.inp -31.297821642884998 OK ( 12.81 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-dft-filtermat (112 of 246) done in 63.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/Fist/regtest-4 (131 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-almo-1
almo-x.inp -137.653122944336531 OK ( 5.08 sec)
almo-guess.inp -137.653042893416227 OK ( 13.28 sec)
almo-scf.inp -137.652214083887714 OK ( 14.18 sec)
almo-d.inp -85.963944793631626 OK ( 34.06 sec)
almo-fullx.inp -137.653899517584364 OK ( 6.07 sec)
almo-fullx-then-scf.inp -137.653043387706020 OK ( 10.38 sec)
almo-then-wannier.inp -137.653091046048388 OK ( 7.44 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-almo-1 (102 of 246) done in 99.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/Fist/regtest-3 (132 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-ot-2
N3-1.inp -29.59821176173586 OK ( 0.64 sec)
N3-2.inp -29.65932125330384 OK ( 3.04 sec)
N3-3.inp -29.49104040646275 OK ( 4.04 sec)
N3-4.inp -29.21393266863857 OK ( 3.24 sec)
N3-5.inp -29.50636857438760 OK ( 7.48 sec)
N3-6.inp -29.47155900753656 OK ( 5.20 sec)
N3-7.inp -29.34245996486447 OK ( 4.90 sec)
N3-8.inp -27.49588880558326 OK ( 5.83 sec)
N3-9.inp -29.51855413765155 OK ( 2.52 sec)
N3-10.inp -29.76885496572858 OK ( 1.95 sec)
H2O-sic-ad-1.inp -16.09479367270068 OK ( 1.77 sec)
H2O-sic-ad-2.inp -16.19211475612121 OK ( 1.63 sec)
H-1.inp -0.48747822927140 OK ( 0.67 sec)
H-2.inp -0.48747588716604 OK ( 0.57 sec)
H2O-1.inp -15.42239209734336 OK ( 0.47 sec)
H2O.inp -17.16150637178170 OK ( 1.89 sec)
H2O-dist-1.inp -34.28553811387586 OK ( 1.81 sec)
H2O-dist-2.inp -34.28553811387586 OK ( 1.14 sec)
H2O-dist-3.inp -34.28553811387586 OK ( 1.54 sec)
H2O-dist-4.inp -34.28553811387586 OK ( 1.22 sec)
H2O-dist-8.inp -33.47012389900128 OK ( 0.66 sec)
H2_trip.inp -0.71619563505473 OK ( 1.78 sec)
C-sic-1.inp -5.25260234791276 OK ( 2.88 sec)
C-sic-2.inp -5.28420620593517 OK ( 1.75 sec)
C_ot.inp -5.33746454516253 OK ( 0.86 sec)
C_fermi.inp -5.34109284627944 OK ( 0.89 sec)
Al_fermi.inp -8.17296838750617 OK ( 3.06 sec)
H2O-plan-2.inp - OK ( 3.13 sec)
H2O-plan-3.inp - OK ( 2.71 sec)
H2O-broy.inp -15.92280592861542 OK ( 1.06 sec)
H2O-dist-17.inp -33.47012389900128 OK ( 0.83 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-ot-2 (101 of 246) done in 104.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-hybrid-3 (133 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-almo-2
almo-fullx.inp -137.653869649992117 OK ( 8.38 sec)
almo-no-deloc.inp -137.557304848837788 OK ( 8.92 sec)
s-almo-no-deloc.inp -376.100811006941399 OK ( 8.14 sec)
s-almo-no-deloc-odd-ne.inp -115.255611368693252 OK ( 7.99 sec)
FH-chain.inp -98.108319996672236 OK ( 9.62 sec)
ion-pair.inp -115.006279649267526 OK ( 87.36 sec)
LiF.inp -127.539319485646018 OK ( 16.68 sec)
zero-electron-frag.inp -98.728605260047289 OK ( 31.10 sec)
matrix-iterate.inp -127.379124535900814 OK ( 21.55 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-almo-2 (81 of 246) done in 210.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/Fist/regtest-excl-R (134 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-ps-implicit-1-1
Ar_periodic.inp -21.07466725438321 OK ( 21.51 sec)
Ar_mixed_periodic_aa_planar.inp -21.07466726265902 OK ( 20.56 sec)
Ar_mixed_cuboidal.inp -21.07447022552327 OK ( 43.97 sec)
Ar_mixed_cylindrical.inp -21.07447169544875 OK ( 25.81 sec)
Ar_neumann_x_periodic_yz.inp -21.07468629467315 OK ( 4.09 sec)
Ar_neumann_z_periodic_xy.inp -21.07468629467315 OK ( 2.96 sec)
Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp -21.07438829550814 OK ( 7.13 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-ps-implicit-1-1 (95 of 246) done in 133.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QMMM/QS/regtest-3 (135 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-double-hybrid-3
H2O_B2PLYP_D3.inp -76.294950523320608 OK ( 6.99 sec)
CH3_B2PLYP_allelec.inp -39.834792818663480 OK ( 19.94 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-double-hybrid-3 (127 of 246) done in 30.00 sec
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-polar
h2o_LRraman.inp 0.00613 OK ( 1.12 sec)
h2o_LRraman_loc.inp 0.00915 OK ( 29.27 sec)
h2o_LRraman_noort.inp 0.02330 OK ( 4.55 sec)
H2O_md_polar.inp 0.63532 OK ( 84.62 sec)
xTB_LRraman.inp 0.00624 OK ( 0.69 sec)
xTB_LRraman_loc.inp 0.00868 OK ( 0.49 sec)
h2o_LRraman_LRI.inp 0.00426 OK ( 3.43 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-polar (98 of 246) done in 132.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/Fist/regtest-excl-G (136 of 246)
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/ATOM/regtest-2 (137 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-bs
cu2cl6_m1_std.inp -183.77482833326158 OK ( 14.10 sec)
cu2cl6_m3_std.inp -169.43148292038342 OK ( 16.41 sec)
cu2cl6_m1_clp6cud9.inp -183.98920658845375 OK ( 16.03 sec)
cu2cl6_m3_clp6cud9.inp -183.76051966168734 OK ( 12.36 sec)
o2.inp -31.67129696552934 OK ( 16.75 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-bs (111 of 246) done in 82.00 sec
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/Fist/regtest-pol
H2O-dimer-dangchang.inp -0.707149464407E-02 OK ( 0.46 sec)
H2OandI-dangchang.inp -0.264972264736E+01 OK ( 14.49 sec)
deca_cg.inp -0.710872118265617 OK ( 0.35 sec)
deca_sc.inp -0.252779471272457 OK ( 0.51 sec)
ethanol_cg.inp -0.092377428773621 OK ( 0.10 sec)
ethanol_sc.inp -0.092377428770884 OK ( 0.15 sec)
nacl_cg.inp -160.303854183954797 OK ( 2.27 sec)
nacl_sc.inp -160.303854183864075 OK ( 3.20 sec)
quartz_cg.inp 0.110910625643E+02 OK ( 15.88 sec)
quartz_sc.inp 0.110910625668E+02 OK ( 15.27 sec)
flibe.inp -0.117512040363E+01 OK ( 0.40 sec)
fli_small1.inp 1.310083443876858 OK ( 0.12 sec)
fli_small2.inp -0.280532103030175 OK ( 0.08 sec)
fli_small3.inp -0.204261021617205 OK ( 0.09 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/Fist/regtest-pol (115 of 246) done in 69.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-lrigpw (138 of 246)
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-lrigpw-2 (139 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/SE/regtest-3-2
H2_check.inp -0.037115662799135 OK ( 0.06 sec)
O2.inp -23.350344185743431 OK ( 2.88 sec)
H2O-3.inp -23.374149178307519 OK ( 9.98 sec)
N3-rp_colvar.inp -270.215634431173953 OK ( 17.41 sec)
Periclase.inp -44.998481897028341 OK ( 5.04 sec)
Periclase_2.inp -42.823082215192244 OK ( 8.84 sec)
H2O-MNDO-KDSOd.inp -351.37908064005381 OK ( 3.57 sec)
LM-KSDO.inp -5270.28169316256208 OK ( 6.04 sec)
LM-KSDO-D.inp -5270.37710158088612 OK ( 10.02 sec)
SiO2.inp -2190.75485683871693 OK ( 11.16 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/SE/regtest-3-2 (110 of 246) done in 86.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-admm-3 (140 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/Pimd/regtest-1
h2o_pint_fist_nose.inp 1.0721132870718063E-002 OK ( 0.48 sec)
h2o_pint_fist_nose_restart.inp 1.0723685835629521E-002 OK ( 0.58 sec)
h2o_pint_qs_nve.inp -17.137404051108657 OK ( 12.50 sec)
h2o_pint_qs_nose.inp -17.129537082523925 OK ( 11.94 sec)
h2o_pint_qs_nose_restart.inp -17.129536882957879 OK ( 12.35 sec)
h2o_pint_exact_harm.inp 2.8542777100474888E-003 OK ( 0.49 sec)
h2o_pint_rpmd.inp 1.1503487725277883E-002 OK ( 0.44 sec)
h2o_pint_constraints_nose.inp 9.7527488124538198E-003 OK ( 0.35 sec)
h2o_pint_constraints_exact.inp 2.8127812079331727E-003 OK ( 0.41 sec)
he32_only.inp -2.1415575929544138E-005 OK ( 93.31 sec)
he32_only_restart.inp -1.4377236656991880E-005 OK ( 84.78 sec)
water-in-helium.inp 1.0717546824070656E-003 OK ( 96.08 sec)
water-in-helium-restart.inp 1.0716120146125484E-003 OK ( 90.42 sec)
water-in-helium-lastforce.inp 1.0708166830830854E-003 OK ( 91.33 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/Pimd/regtest-1 (25 of 246) done in 572.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-cdft-3 (141 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/Fist/regtest-1-4
multipole_dip_qu.dbg_f.inp 0.045112539846754 OK ( 1.18 sec)
multipole_dip_qu.dbg_f_real.inp 0.045112873818486 OK ( 7.27 sec)
multipole_dip_qu.dbg_f_rec.inp -2.068221929106016 OK ( 2.43 sec)
multipole_dipole.dbg_f.inp -0.386352316921446 OK ( 2.16 sec)
multipole_dipole.dbg_f_real.inp -0.386351982869722 OK ( 0.71 sec)
multipole_dipole.dbg_f_rec.inp -0.387546869345726 OK ( 4.86 sec)
multipole_quadrupole.dbg_f.inp -0.964925621204285 OK ( 1.88 sec)
multipole_quadrupole.dbg_f_real.inp -0.964925621217121 OK ( 7.46 sec)
multipole_quadrupole.dbg_f_rec.inp -1.026475285621473 OK ( 3.55 sec)
deca_ala_avg2.inp -0.104640393141E+01 OK ( 0.67 sec)
deca_ala_noavg.inp -0.103615090453E+01 OK ( 0.44 sec)
multipole_ch_dip.dbg_st.inp 0.0000000140 OK ( 2.34 sec)
multipole_ch_dip_qu.dbg_st.inp 0.0000000363 OK ( 1.25 sec)
multipole_ch_qu.dbg_st.inp 0.0000000514 OK ( 1.22 sec)
multipole_charge.dbg_st.inp 0.0000000017 OK ( 0.38 sec)
multipole_dip_qu.dbg_st.inp 0.0000000326 OK ( 2.29 sec)
multipole_dipole.dbg_st.inp 0.0000000107 OK ( 3.03 sec)
multipole_quadrupole.dbg_st.inp 0.0000000579 OK ( 2.49 sec)
water_charge_no_array.inp -0.396436748361E-03 OK ( 2.56 sec)
water_charge_array.inp -0.396436748361E-03 OK ( 3.31 sec)
water_charge_no_array_ewald.inp -0.396497432807E-03 OK ( 3.25 sec)
water_charge_array_ewald.inp -0.396497432807E-03 OK ( 2.80 sec)
water_charge_no_array_pme.inp -0.396436685102E-03 OK ( 3.39 sec)
water_charge_array_pme.inp -0.396436685102E-03 OK ( 3.33 sec)
argon_atprop.inp -0.211229963864E+00 OK ( 5.52 sec)
water_atprop_spme.inp 0.374760458659E-02 OK ( 5.06 sec)
water_atprop_pme.inp 0.375555760821E-02 OK ( 10.27 sec)
water_atprop_ewald.inp 0.375664704477E-02 OK ( 2.81 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/Fist/regtest-1-4 (103 of 246) done in 118.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-gw-cubic (142 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-nmr-4
he-gapw-1.inp 0.100307E+03 OK ( 1.49 sec)
h2o-gapw-1.inp 0.458213E+03 OK ( 3.14 sec)
ch4-gapw-1.inp 0.332896E+03 OK ( 3.04 sec)
o2-gapw-uks-1.inp 0.754417E+03 OK ( 12.08 sec)
he-gapw-no-soft-1.inp 0.807283E-06 OK ( 1.76 sec)
c2h2_list-1.inp 0.287924E+03 OK ( 4.54 sec)
no_list-1.inp 0.111932E+04 OK ( 7.47 sec)
h2o-no2-selected-states-1.inp 0.459281E+03 OK ( 5.75 sec)
h2o-no2-selected-states-2.inp 0.312521E+03 OK ( 8.88 sec)
w2_3-selected-states-1.inp 0.364094E+03 OK ( 3.79 sec)
w2_3-selected-states-2.inp 0.169809E+04 OK ( 2.23 sec)
ch4-gapw-restart-1.inp 0.332896E+03 OK ( 3.35 sec)
o2-gapw-uks-restart-1.inp 0.754417E+03 OK ( 8.79 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-nmr-4 (113 of 246) done in 81.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-double-hybrid-1 (143 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-hole-funct
CH_BeckeRoussel_R_0.0.inp -5.83598205931216 OK ( 9.98 sec)
CH_BeckeRoussel_R_1.0.inp -5.19566047832472 OK ( 13.64 sec)
H2O_BeckeRoussel_R_0.0.inp -16.82229710761742 OK ( 2.01 sec)
H2O_BeckeRoussel_R_1.0.inp -13.79372850055909 OK ( 3.74 sec)
H2O_LDA_HOLE_T_C_LR_1.0.inp -13.38058290239775 OK ( 0.77 sec)
CH_LDA_HOLE_T_C_LR_1.0.inp -4.41421605730060 OK ( 2.98 sec)
H2O_PBE_HOLE_T_C_LR_1.0.inp -13.36240854821465 OK ( 2.42 sec)
CH_PBE_HOLE_T_C_LR_1.0.inp -4.53250307835192 OK ( 9.28 sec)
CH_GV09_1.0.inp -4.43307760725361 OK ( 22.56 sec)
H2O_GV09_1.0.inp -13.36025091212359 OK ( 20.55 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-hole-funct (108 of 246) done in 99.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-mp2-4 (144 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QMMM/QS/regtest-cdft
HeH-water-noconstraint.inp -2.95332848942823 OK ( 6.47 sec)
HeH-water-cdft-state-1.inp - OK ( 43.17 sec)
HeH-water-cdft-state-2.inp - OK ( 26.11 sec)
HeH-water-mixed-cdft-1.inp 0.318940758389 OK ( 8.89 sec)
HeH-water-mixed-cdft-2.inp 0.318940758388 OK ( 13.58 sec)
HeH-water-mixed-cdft-3.inp -2.564762048144204 OK ( 32.52 sec)
HeH-water-mixed-cdft-4.inp -2.564762048177720 OK ( 36.53 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QMMM/QS/regtest-cdft (92 of 246) done in 178.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-sym-3 (145 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-dm-ls-scf-3
H2O-32-dftb-ls-7.inp -65.156508767453715 OK ( 1.04 sec)
H2O-32-dftb-ls-8.inp -65.156509052448314 OK ( 0.88 sec)
H2O-32-dftb-trs4-dyn.inp -32.574186126112366 OK ( 0.79 sec)
H2_curvy-1.inp -27.808687287777069 OK ( 2.42 sec)
H2_curvy-2.inp -27.808687287777069 OK ( 8.90 sec)
H2_curvy-3.inp -27.808687287777069 OK ( 2.67 sec)
H2O-chebyshev-01.inp -32.574187281046818 OK ( 1.56 sec)
H2O-ewindow-01.inp -17.178459065016835 OK ( 18.20 sec)
H2O-dft-ecube.inp -51.496123150108950 OK ( 9.12 sec)
H2O-dipole.inp 0.48621123 OK ( 6.96 sec)
H2O-restart-write.inp -51.496123150108950 OK ( 6.02 sec)
H2O-restart-read.inp -51.496123419141632 OK ( 3.70 sec)
H2O-restart-read-curvy.inp -51.496124074418283 OK ( 3.51 sec)
H2O-curvy-prop.inp -17.163926787927863 OK ( 9.53 sec)
H2O-dftb-tc2-1.inp -65.156509348969877 OK ( 0.67 sec)
H2O-dftb-tc2-2.inp -65.156509348964903 OK ( 0.61 sec)
ch4_DIIS-TRS4.inp -7.995026750654152 OK ( 1.27 sec)
cho_DIIS-TRS4.inp -22.137028020221500 OK ( 2.14 sec)
C_TRS4.inp -5.308614065994498 OK ( 4.67 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-dm-ls-scf-3 (107 of 246) done in 105.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-gpw-6-4 (146 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-gpw-7
si8_pmix_otdiag.inp -30.94979216396080 OK ( 5.64 sec)
si8_broy_kry.inp -31.06534449841553 OK ( 7.88 sec)
si8_broy_kry_r.inp -31.06537126804957 OK ( 15.68 sec)
H2O-meta-mindisp.inp -0.171442928644E+02 OK ( 6.37 sec)
H2O-meta-mindisp2.inp -0.171500041399E+02 OK ( 7.98 sec)
si8_broy_lsd.inp -31.14863007675818 OK ( 8.69 sec)
md-01.inp -0.116386167897E+01 OK ( 22.30 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-gpw-7 (114 of 246) done in 83.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/LIBTEST (147 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-sparsity
Ar-ref-1.inp -41.93881704587663 OK ( 3.01 sec)
Ar-ref-2.inp -42.09263109461517 OK ( 2.56 sec)
Ar-ref-3.inp -42.11488990470018 OK ( 15.17 sec)
Ar-ref-4.inp -42.28547136845750 OK ( 24.15 sec)
Ar-ref-5.inp -42.11488990470016 OK ( 5.98 sec)
Ar-ref-6.inp -42.28547136845750 OK ( 5.53 sec)
Ar-ref-7.inp -42.28547136845750 OK ( 7.96 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-sparsity (120 of 246) done in 72.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/Fist/regtest-5-vib (148 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-double-hybrid-1
H2O_B2PLYP_GPW.inp -17.155342737558350 OK ( 14.90 sec)
H2O_B2PLYP.inp -76.294872753305597 OK ( 7.03 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-double-hybrid-1 (143 of 246) done in 25.00 sec
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/MC/regtest
MC_QS.inp -51.34794469 OK ( 2.88 sec)
MC_QS_restart.inp -51.34909000 OK ( 3.58 sec)
GEMC_NpT_box1.inp 0.49826574 OK ( 3.24 sec)
GEMC_NVT_box1.inp 0.49803069 OK ( 5.97 sec)
GEMC_swap_box1.inp 0.55872200 OK ( 11.88 sec)
canonical.inp 0.55333815 OK ( 0.28 sec)
canonical_bias.inp 0.38566238 OK ( 0.73 sec)
virial.inp -.723498E+03 OK ( 1.13 sec)
hmc.inp -2.49775342 OK ( 21.23 sec)
MC_QS_cluster.inp -123.50714373337354 OK ( 57.71 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/MC/regtest (109 of 246) done in 120.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-hfx-stress (149 of 246)
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-admm-1 (150 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/SE/regtest-2-1
H2O-MNDO.inp -351.41062851273364 OK ( 0.18 sec)
c2h4.inp -311.78373390456750 OK ( 0.25 sec)
ch2o.inp -475.58698781898659 OK ( 0.23 sec)
ch4.inp -180.05471494670985 OK ( 0.12 sec)
ch4-restart.inp -180.05471494670991 OK ( 0.13 sec)
h2o.inp -348.56201315272006 OK ( 0.75 sec)
h2o_lsd.inp -348.56201315083575 OK ( 0.81 sec)
h2op.inp -325.35457974557710 OK ( 0.26 sec)
hcn.inp -346.49686119222838 OK ( 0.20 sec)
hf.inp -499.98506659307861 OK ( 0.94 sec)
nh4.inp -256.98965446201572 OK ( 0.58 sec)
st.inp -2068.33296097919265 OK ( 1.65 sec)
ch4-ot.inp -180.05385433112997 OK ( 0.42 sec)
h2o_lsd-ot.inp -348.56201309940167 OK ( 7.89 sec)
O-ROKS.inp -316.09951999999998 OK ( 0.29 sec)
O2-ROKS.inp -641.56947944509818 OK ( 0.69 sec)
NO2-ROKS.inp -746.41195758854064 OK ( 0.87 sec)
hf_z.inp -499.28113628477763 OK ( 0.65 sec)
h2o_meta.inp -0.127588615393E+02 OK ( 6.30 sec)
H2O-PDDG.inp -327.87747718063764 OK ( 0.19 sec)
b2h6_pm6.inp -191.26932146375478 OK ( 0.68 sec)
ch2o_pm6.inp -440.23051289700749 OK ( 0.56 sec)
hcn_pm6.inp -314.52868313880822 OK ( 0.75 sec)
md.inp -233.396761017515473 OK ( 3.54 sec)
O2-ROKS-PM6.inp -580.14588779285589 OK ( 0.71 sec)
hcl.inp -279.22122951626665 OK ( 8.46 sec)
hcl_ot.inp -279.22471953348855 OK ( 19.08 sec)
hcl_z.inp -279.21403016786428 OK ( 8.83 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/SE/regtest-2-1 (118 of 246) done in 97.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-sym-4 (151 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-dm-ls-scf-1
H2-big-1.inp -27.808422055041135 OK ( 2.51 sec)
H2-big-2.inp -27.808422055528254 OK ( 2.60 sec)
H2-big-3.inp -27.808586398678838 OK ( 2.16 sec)
H2-big-4.inp -27.808505168773866 OK ( 2.62 sec)
H2-big-5.inp -18.233645147453643 OK ( 0.96 sec)
H2-big-6.inp -18.233645147453643 OK ( 0.76 sec)
H2-big-7.inp -27.808422055041135 OK ( 3.92 sec)
H2-big-8.inp -27.808422055041135 OK ( 4.39 sec)
H2-big-9.inp -27.808395635731465 OK ( 2.10 sec)
H2-big-10.inp -27.861568885756675 OK ( 10.37 sec)
H2-big-11.inp -27.861591500024833 OK ( 16.20 sec)
H2-big-12.inp -27.808422055041135 OK ( 2.20 sec)
H2O-32-se-ls-2.inp -91.844809918052079 OK ( 1.74 sec)
H2-big-nimages.inp -27.808422055041135 OK ( 3.06 sec)
H2O-32-dftb-ls-2.inp -32.574187281046818 OK ( 1.38 sec)
H2O-32-dftb-ls-2-2.inp -32.566467816537362 OK ( 1.96 sec)
H2O-32-dftb-ls-3.inp -65.156508566365318 OK ( 0.66 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-dm-ls-scf-1 (124 of 246) done in 81.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-sym-2 (152 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-admm-2
CH3-BP-CAUCHY_SUBSPACE.inp -7.36936246289278 OK ( 19.69 sec)
CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp -7.40082080372850 OK ( 13.86 sec)
CH3-BP-CAUCHY.inp -7.36936246289277 OK ( 11.72 sec)
CH3-BP-CAUCHY_OT_OFF.inp -7.40082080372850 OK ( 15.36 sec)
CH4-BP-MO_DIAG.inp -8.07859057522286 OK ( 9.95 sec)
CH4-BP-MO_NO_DIAG.inp -8.07859057522286 OK ( 7.39 sec)
CH4-BP-NONE.inp -8.07630758919963 OK ( 8.82 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-admm-2 (121 of 246) done in 98.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-gapw-3 (153 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-epr-1
NO2-EPR-1.inp -0.133929E-02 OK ( 9.23 sec)
NO2-EPR-2.inp -0.173885E-02 OK ( 15.13 sec)
NO2-EPR-3.inp -0.140565E-02 OK ( 12.59 sec)
NO2-EPR-keys-1.inp -0.137161E-02 OK ( 8.83 sec)
H2Om.inp -75.90112324269238 OK ( 21.68 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-epr-1 (130 of 246) done in 74.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-sym-5 (154 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-md-extrap
extrap-1.inp -34.29743948288447 OK ( 3.00 sec)
extrap-2.inp -34.29743973262725 OK ( 2.42 sec)
extrap-3.inp -34.29743973259221 OK ( 3.62 sec)
extrap-4.inp -23.96814208874568 OK ( 2.75 sec)
extrap-5.inp -34.29743973259221 OK ( 2.70 sec)
extrap-6.inp -34.29743996643140 OK ( 3.52 sec)
extrap-7.inp -24.76644638274714 OK ( 3.76 sec)
extrap-8.inp -34.29743818524953 OK ( 2.00 sec)
extrap-9.inp -34.29743969070996 OK ( 2.92 sec)
extrap-10.inp -34.29743973259221 OK ( 2.90 sec)
extrap-1-far.inp -34.03789137521022 OK ( 3.42 sec)
extrap-2-far.inp -34.03789135561563 OK ( 3.06 sec)
extrap-3-far.inp -34.03789135566728 OK ( 2.24 sec)
extrap-4-far.inp -34.03789135567450 OK ( 2.64 sec)
extrap-5-far.inp -34.03789135566728 OK ( 2.51 sec)
extrap-6-far.inp -34.03789123925029 OK ( 2.92 sec)
extrap-7-far.inp -34.03789133026788 OK ( 3.26 sec)
extrap-8-far.inp -34.03789135566645 OK ( 2.41 sec)
extrap-9-far.inp -34.03789156693588 OK ( 3.48 sec)
extrap-10-far.inp -34.03789135566728 OK ( 2.33 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-md-extrap (126 of 246) done in 83.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-ri-laplace-mp2 (155 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-gpw-2-2
H2O-meta_kinds.inp -17.16166674841393 OK ( 5.85 sec)
H2O-meta.inp -17.16168353864565 OK ( 9.65 sec)
H2O-meta_res0.inp -17.16173774136353 OK ( 3.24 sec)
H2O-meta_res1.inp -17.16200759021189 OK ( 1.92 sec)
H2O-meta_res2.inp -17.16019189138903 OK ( 5.21 sec)
H2O-meta_res3.inp -17.16211383661782 OK ( 4.80 sec)
H2O-tpss.inp -34.47564039699694 OK ( 4.26 sec)
H2O-tpss_new.inp -34.47564039699694 OK ( 3.05 sec)
farming.inp - OK ( 6.62 sec)
H2O-meta_coord.inp -0.171568202244E+02 OK ( 7.52 sec)
H2O-meta_coord_1.inp -0.171612333222E+02 OK ( 4.66 sec)
H2O-meta_coord_2.inp -0.171568200698E+02 OK ( 5.40 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-gpw-2-2 (129 of 246) done in 76.00 sec
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/SE/regtest
H2O-MNDO.inp -351.41062851273364 OK ( 0.26 sec)
c2h4.inp -311.78373390456750 OK ( 0.22 sec)
ch2o.inp -475.58698781898715 OK ( 0.24 sec)
ch4.inp -180.05471494670985 OK ( 0.15 sec)
ch4-restart.inp -180.05471494670991 OK ( 0.13 sec)
h2o.inp -348.56201315272017 OK ( 0.40 sec)
h2o_lsd.inp -348.56201315083564 OK ( 0.85 sec)
h2op.inp -325.35457974557710 OK ( 0.32 sec)
hcn.inp -346.49686119222838 OK ( 0.20 sec)
hf.inp -499.98506659307861 OK ( 0.62 sec)
nh4.inp -256.98965446201510 OK ( 0.30 sec)
st.inp -2068.33296098905430 OK ( 1.08 sec)
ch4-ot.inp -180.05385433112997 OK ( 0.43 sec)
h2o_lsd-ot.inp -348.56201309940212 OK ( 7.92 sec)
O-ROKS.inp -316.09951999999998 OK ( 0.25 sec)
O2-ROKS.inp -641.56947944509795 OK ( 0.85 sec)
NO2-ROKS.inp -746.41195754911519 OK ( 0.64 sec)
c2h4_rm1.inp -306.76506723639005 OK ( 0.14 sec)
h2op_2.inp -329.25843416321521 OK ( 1.75 sec)
h2po4.inp -2630.34613336852772 OK ( 4.86 sec)
geom.inp -5484.98115383713593 OK ( 7.05 sec)
b2h6_pm6.inp -191.26932146375574 OK ( 0.69 sec)
ch2o_pm6.inp -440.23051289700692 OK ( 0.67 sec)
hcn_pm6.inp -314.52868313880816 OK ( 0.58 sec)
H2O-MNDOD.inp -351.41062850631835 OK ( 0.81 sec)
hcl.inp -277.98253318495534 OK ( 0.43 sec)
brcl.inp -421.70439235431598 OK ( 0.37 sec)
sih_x.inp -96.26092844300445 OK ( 0.40 sec)
sih_y.inp -96.26092844300447 OK ( 0.36 sec)
tio.inp -349.24954119989451 OK ( 0.45 sec)
tio_noheader.inp -349.24954119989451 OK ( 0.34 sec)
H2O-MNDO-si.inp -351.41062850810090 OK ( 0.45 sec)
H2O-MNDO-si-nc.inp -351.41062851273364 OK ( 0.41 sec)
h2o_gks.inp -312.50238362395925 OK ( 0.37 sec)
h2o_gks_p.inp -312.50255232278795 OK ( 1.80 sec)
h2o_gks_e.inp -312.28506268669742 OK ( 1.82 sec)
ice-ewald-mol.inp -2502.02061965270241 OK ( 1.20 sec)
ice-ewald-nomol.inp -2502.02061965270286 OK ( 0.90 sec)
ice-ewald-r_cut.inp -2502.01852258319150 OK ( 1.04 sec)
dimer_atprop.inp -697.08211512091566 OK ( 1.90 sec)
h2o_vib.inp 1922.908914 OK ( 3.40 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/SE/regtest (123 of 246) done in 96.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-sym-1 (156 of 246)
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-rpa-cubic-scaling (157 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-admm-dm
CH3-BP-McWeeny.inp -7.36936245524880 OK ( 12.44 sec)
CH3-BP-NONE_DM.inp -7.36784986949234 OK ( 10.92 sec)
CH3-BP-NONE_DM_OT_OFF.inp -7.39804787150447 OK ( 11.80 sec)
CH4-BP-NONE_DM.inp -8.07630758919982 OK ( 9.42 sec)
CH4-BP-NONE_DM_OT_OFF.inp -8.07712135364429 OK ( 11.22 sec)
2H2O-BLOCKED-NONE_DM.inp -34.07703448824594 OK ( 6.35 sec)
H2+-BLOCKED-NONE_DM.inp -0.45795647554813 OK ( 20.15 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-admm-dm (125 of 246) done in 93.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-cdft-4-3 (158 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/Fist/regtest-6
NaCl_fe.inp 0.127003379061E+01 OK ( 1.43 sec)
water_3_ddist.inp 0.124331490580E-01 OK ( 3.75 sec)
JAC_distr.inp -0.123353543684E+03 OK ( 19.39 sec)
H2O-32_PME_distr.inp -0.611544181350E+00 OK ( 0.80 sec)
cf_genpot.inp -0.437747928494E+00 OK ( 0.19 sec)
Si_tersoff_rcut.inp -0.441068723056E+01 OK ( 1.68 sec)
Si_tersoff.inp -0.441068723056E+01 OK ( 1.27 sec)
Si_tersoff_2.inp -0.168775130786E+01 OK ( 8.32 sec)
Si_tersoff_3.inp -0.759727944846E+01 OK ( 1.02 sec)
C_tersoff.inp -0.971545611681E+02 OK ( 1.00 sec)
SiH_tersoff.inp -0.343343965527E+01 OK ( 0.27 sec)
ethene_colv1_g.inp 0.646562668092E-02 OK ( 1.84 sec)
ethene_colv2_g.inp 0.176743868470E-01 OK ( 1.43 sec)
nh3-meta-1_g.inp 0.110355972496E+00 OK ( 1.78 sec)
water_3_ddist_g.inp 0.124331490580E-01 OK ( 2.89 sec)
water_3_dist_g.inp -0.146090953012E-03 OK ( 3.49 sec)
water_3_dist_centers.inp 0.123695356882E-03 OK ( 3.05 sec)
water_3_dist_centers2.inp 0.111776817045E-02 OK ( 3.17 sec)
water_3_dist_centers3.inp 0.396688628991E-02 OK ( 3.39 sec)
cubane_15.inp 0.1143720633 OK ( 1.50 sec)
cubane_0.inp 0.1143720633 OK ( 1.66 sec)
cf_genpot_debug.inp - OK ( 0.39 sec)
uo2_buckmorse_nve.inp -0.507683890563E+02 OK ( 5.27 sec)
water_3_dist_xyz.inp 0.367836190353E-03 OK ( 3.12 sec)
argon_ext.inp 0.184419373617E-01 OK ( 1.66 sec)
extern_pot-test-01.inp -0.237349831229E+01 OK ( 0.32 sec)
extern_pot-test-02.inp -0.237349831229E+01 OK ( 0.26 sec)
extern_pot-test-03.inp -0.237349831229E+01 OK ( 0.39 sec)
siepmann_sprik_top.inp -0.138487875314E-01 OK ( 1.09 sec)
siepmann_sprik_fcc.inp -0.561022623398E-02 OK ( 1.03 sec)
siepmann_sprik_OH.inp -0.757395723666E-01 OK ( 1.22 sec)
siepmann_sprik_H3O.inp -0.559829150856E-01 OK ( 1.00 sec)
siepmann_sprik_O.inp -0.576203680700E-01 OK ( 1.00 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/Fist/regtest-6 (116 of 246) done in 121.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/Fist/regtest-1-2 (159 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-ps-implicit-1-2
Ar_mixed_periodic_planar.inp -21.07466877797546 OK ( 28.52 sec)
Ar_mixed_periodic_cuboidal.inp -21.07467013672462 OK ( 16.58 sec)
Ar_mixed_periodic_cylindrical.inp -21.07466822209010 OK ( 22.24 sec)
Ar_mixed_periodic_cylindrical_yaa_zaa.inp -21.07438626230253 OK ( 3.21 sec)
Ar_neumann.inp -21.07453252008565 OK ( 41.85 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-ps-implicit-1-2 (117 of 246) done in 118.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/Fist/regtest-1-3 (160 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-mp2-4
H2O_NO_HFX.inp -17.253519557463640 OK ( 18.66 sec)
H2O_ADMM_MP2.inp -17.098151921458804 OK ( 25.13 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-mp2-4 (144 of 246) done in 47.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-rtp-2 (161 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-hybrid-3
CH3-hybrid-HSE06-lsd.inp -39.78495160223345 OK ( 11.94 sec)
H2O-hybrid-b3lyp_shortcut.inp -76.37338940401854 OK ( 4.01 sec)
H2O-hybrid-pbe0_shortcut.inp -76.31995335312666 OK ( 4.29 sec)
Li-hybrid-rcam-b3lyp.inp -7.44607732702189 OK ( 14.07 sec)
Ne-hybrid-rcam-b3lyp.inp -128.87260245501591 OK ( 3.31 sec)
Li-hybrid-MCY3.inp -7.46323602712931 OK ( 17.85 sec)
Ne-hybrid-MCY3.inp -128.86159937468972 OK ( 6.15 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-hybrid-3 (133 of 246) done in 71.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-gpw-6-3 (162 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-admm-3
CH4-BP-NONE_OT_OFF.inp -8.07712136198121 OK ( 7.24 sec)
CH4-BP-CAUCHY_SUBSPACE.inp -8.07859057522285 OK ( 8.66 sec)
CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp -8.07921185105474 OK ( 9.61 sec)
CH4-BP-CAUCHY.inp -8.07859057522286 OK ( 6.73 sec)
CH4-BP-CAUCHY_OT_OFF.inp -8.07921185105474 OK ( 7.88 sec)
H2+-BLOCKED-PURIFY-OFF.inp -0.45795647554813 OK ( 9.99 sec)
H2+-BLOCKED-PURIFY-FULL.inp -0.49529003346965 OK ( 12.39 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-admm-3 (140 of 246) done in 75.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/Fist/regtest-15 (163 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/Fist/regtest-5-vib
wat_freq.inp 1736.710173 OK ( 0.41 sec)
wat_freq_norot.inp 1736.710173 OK ( 0.37 sec)
wat_freq_freeze.inp -37.593284 OK ( 0.42 sec)
wat_mode_sel.inp 3370.329819 OK ( 0.35 sec)
wat_mode_sel_range.inp 7.162315 OK ( 0.40 sec)
ethene-vib-mode-sel-int.inp 0.005710 OK ( 0.87 sec)
N3dye_geoopt.inp 0.5616272352 OK ( 22.75 sec)
N3dye_vib_bfgs.inp 1503.827847 OK ( 3.97 sec)
N3dye_vib_bfgs2.inp 1721.151831 OK ( 1.97 sec)
N3dye_vib_inv_atoms.inp 1434.154489 OK ( 1.90 sec)
N3dye_vib_restart_vec3.inp 1720.504985 OK ( 2.24 sec)
N3dye_vib_restart_vec2.inp 1434.156631 OK ( 0.60 sec)
N3dye_vib_restart_vec.inp 1720.504999 OK ( 2.46 sec)
N3dye_vib_restart_vec4.inp 1720.506967 OK ( 0.86 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/Fist/regtest-5-vib (148 of 246) done in 60.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-hybrid-2 (164 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-gpw-6-4
c8_kerker_gapw.inp -42.05131513664195 OK ( 2.83 sec)
c8_broy.inp -43.77621008751797 OK ( 2.47 sec)
c8_broy_gop.inp -44.22132785405587 OK ( 4.97 sec)
c8_broy_gapw.inp -41.31719460954841 OK ( 4.39 sec)
c8_broy_gapw_gop.inp -41.82739236902558 OK ( 12.54 sec)
Ne_nlcc_md.inp -70.15254024270209 OK ( 10.86 sec)
c8_broy_elpa.inp -43.77621008751797 OK ( 3.47 sec)
Ne_GAPW_nlcc_md.inp -70.17028025545551 OK ( 11.50 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-gpw-6-4 (146 of 246) done in 67.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-dm-ls-scf-2 (165 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-cdft-3
HeH-noconstraint.inp -3.01067446615057 OK ( 3.89 sec)
HeH-cdft-state-1.inp 0.048406444550 OK ( 4.93 sec)
HeH-cdft-state-2.inp 1.819391902440 OK ( 4.99 sec)
HeH-mixed-cdft-1.inp 509.054275709055 OK ( 1.27 sec)
HeH-mixed-cdft-2.inp 509.054275709055 OK ( 1.10 sec)
HeH-mixed-cdft-3.inp 544.950180202545 OK ( 1.21 sec)
HeH-mixed-cdft-11.inp 616.641603574601 OK ( 1.48 sec)
HeH-mixed-cdft-4.inp -2.432588089626467 OK ( 2.66 sec)
HeH-mixed-cdft-5.inp -2.432588089626467 OK ( 1.61 sec)
HeH-mixed-cdft-6.inp -2.438344396867000 OK ( 5.12 sec)
HeH-mixed-cdft-7.inp -2.438344396867000 OK ( 5.09 sec)
HeH-mixed-cdft-12.inp -2.84548287253438 OK ( 1.34 sec)
HeH-mixed-cdft-8.inp 509.054275709054 OK ( 1.46 sec)
HeH-mixed-cdft-9.inp -2.432588089626468 OK ( 2.81 sec)
HeH-mixed-cdft-10.inp -2.438344396867000 OK ( 5.97 sec)
HeH-mixed-cdft-13.inp -2.84548287253438 OK ( 1.87 sec)
HeH-mixed-cdft-14.inp -2.432588089626468 OK ( 2.04 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-cdft-3 (141 of 246) done in 77.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-cdft-4-2 (166 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QMMM/QS/regtest-3
C4H10-qmmm-gauss-0.inp -27.99541166135153 OK ( 1.34 sec)
C4H10-qmmm-gauss-1.inp -27.99615935895864 OK ( 1.31 sec)
C4H10-qmmm-gauss-2.inp -14.5644203759 OK ( 1.61 sec)
C4H10-qmmm-gauss-3.inp -16.28646466218863 OK ( 2.48 sec)
C4H10-qmmm-gauss-4.inp -14.20640099629950 OK ( 3.25 sec)
C4H10-qmmm-gauss-5.inp -14.20640099629948 OK ( 2.94 sec)
C4H10-qmmm-gauss-6.inp -14.20640099629959 OK ( 2.99 sec)
C4H10-qmmm-gauss-7.inp -14.93841856898773 OK ( 2.65 sec)
C4H10-qmmm-gauss-9.inp -14.5593809075 OK ( 1.58 sec)
C4H10-qmmm-gauss-10.inp -58.7819435512 OK ( 1.99 sec)
C4H10-qmmm-gauss-11.inp -69.4186451941 OK ( 3.81 sec)
C11H24-qmmm-gauss-0.inp -27.4305594837 OK ( 3.41 sec)
sio2-qmmm-gauss-1.inp -487.25602647620696 OK ( 3.27 sec)
sio2-qmmm-gauss-2.inp -487.31898447629760 OK ( 2.96 sec)
sio2-qmmm-gauss-3.inp -488.02714101493734 OK ( 1.84 sec)
constr.inp -28.2314151412 OK ( 7.26 sec)
C4H10-qmmm-gauss-12.inp -14.20640099629962 OK ( 3.09 sec)
constr_hb_mm.inp -30.72831524242603 OK ( 4.08 sec)
constr_hb_qm.inp -30.55019251857213 OK ( 6.08 sec)
water_3_dist.inp -0.171314409831E+02 OK ( 2.88 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QMMM/QS/regtest-3 (135 of 246) done in 91.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/DFTB/regtest-nonscc (167 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/Fist/regtest-3
silicon_cluster.inp -14.0002460043 OK ( 0.23 sec)
silicon_cluster_2.inp -0.141634971034E+02 OK ( 0.54 sec)
silicon_cluster_3.inp -14.5034022524 OK ( 0.50 sec)
silicon_cluster_4.inp -14.5520435455 OK ( 0.53 sec)
silicon_cluster_5.inp -14.5662767168 OK ( 0.21 sec)
silicon_cluster_6.inp -0.145636857875E+02 OK ( 0.46 sec)
al2o3.inp -0.281494799779E+03 OK ( 1.16 sec)
al2o3-res.inp -0.281518554272E+03 OK ( 2.37 sec)
nh3_4x6.inp -0.609069034682E+00 OK ( 0.76 sec)
nh3_4x6_npt.inp -0.612567635316E+00 OK ( 0.69 sec)
nh3_dist.inp -0.609068776607E+00 OK ( 0.64 sec)
nh3_dist_npt.inp -0.612567549413E+00 OK ( 1.06 sec)
cu_eam_0.inp 0.165412608009751 OK ( 0.53 sec)
cu_eam_1.inp -0.409714991820E+01 OK ( 1.08 sec)
cu_eam_2.inp -0.409677836585E+01 OK ( 0.72 sec)
cu_eam_3.inp -0.089118611086518 OK ( 4.29 sec)
NaCl.inp -0.754271873807E+02 OK ( 1.32 sec)
NaCl-H2O.inp -0.848001875280E+01 OK ( 0.78 sec)
water_2_TS.inp -0.0007023080 OK ( 6.24 sec)
water_2_TS_CG.inp -0.0034700359 OK ( 17.37 sec)
argon.inp -0.0001787063 OK ( 4.43 sec)
2d_pot.inp -0.3565453153 OK ( 0.80 sec)
ace_ala_nme.inp -0.1185300854 OK ( 1.01 sec)
ace_ala_nme-ambconn.inp -0.1185300850 OK ( 1.21 sec)
ace_ala_nme-amber.inp -0.1257394724 OK ( 1.10 sec)
agpt.inp -0.292077327941E+01 OK ( 2.50 sec)
flibe_nopol.inp 0.112600280917E-01 OK ( 0.91 sec)
fli_nopol_small1.inp 2.935980450547099 OK ( 0.18 sec)
fli_nopol_small2.inp 0.008731955712438 OK ( 0.22 sec)
fli_nopol_small3.inp 0.000003641354401 OK ( 0.21 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/Fist/regtest-3 (132 of 246) done in 98.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/Fist/regtest-2 (168 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/ATOM/regtest-2
H.inp -0.499999999830 OK ( 0.42 sec)
He_1.inp -1.399307796698 OK ( 0.11 sec)
He_2.inp -1.336212351224 OK ( 0.10 sec)
He_3.inp -1.416270865184 OK ( 0.06 sec)
He_4.inp -1.344280962964 OK ( 0.07 sec)
He_5.inp -1.408879880907 OK ( 0.19 sec)
F_1.inp -24.171954774816 OK ( 0.21 sec)
F_2.inp -24.171954774816 OK ( 0.18 sec)
F_3.inp -24.171954774816 OK ( 0.24 sec)
F_4.inp -23.517790822115 OK ( 0.18 sec)
F_5.inp -23.437623684262 OK ( 0.16 sec)
U.inp -25598.253318868759 OK ( 6.95 sec)
Ru.inp -15.9518066199 OK ( 4.97 sec)
Ru_basis.inp -15.951806619855 OK ( 0.15 sec)
Ru_conf.inp -15.9897774741 OK ( 8.07 sec)
atom_1.inp -0.462506882641 OK ( 0.12 sec)
atom_2.inp -0.356859139125 OK ( 0.23 sec)
atom_3.inp -0.462506882641 OK ( 0.12 sec)
atom_4.inp -0.146531730136 OK ( 0.14 sec)
atom_5.inp -0.462506882641 OK ( 0.13 sec)
atom_c1.inp -0.460470116001 OK ( 0.08 sec)
atom_c2.inp -0.348633649362 OK ( 0.12 sec)
atom_c3.inp -0.460470116001 OK ( 0.09 sec)
atom_c4.inp -0.038182392054 OK ( 0.15 sec)
atom_c5.inp -0.460470116001 OK ( 0.11 sec)
slater_0.inp -2.847630187388 OK ( 0.13 sec)
slater_1.inp -526.292493965898 OK ( 0.14 sec)
slater_2.inp -24.243036046109 OK ( 0.71 sec)
slater_3.inp -2.838751324071 OK ( 0.31 sec)
slater_4.inp 8.063992740899 OK ( 0.10 sec)
slater_5.inp 109583.1142107928 OK ( 0.11 sec)
slater_6.inp 3762956.0635842350 OK ( 0.34 sec)
slater_7.inp -2.8616551247 OK ( 0.86 sec)
slater_8.inp -0.1875976021 OK ( 0.15 sec)
slater_9.inp -525.7615443522 OK ( 0.32 sec)
slater_10.inp -2.841058209720 OK ( 0.04 sec)
Hg.inp -19601.624766751098 OK ( 4.26 sec)
C.inp -37.799871796427 OK ( 0.49 sec)
C_ADMM.inp -37.758721798836 OK ( 0.46 sec)
C_tpss.inp -37.801438870459 OK ( 0.61 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/ATOM/regtest-2 (137 of 246) done in 87.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/SE/regtest-4 (169 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-dft-vdw-corr-2
dftd3_t4.inp -0.02290735609940 OK ( 3.78 sec)
dftd3_t5.inp -0.00012095226817 OK ( 6.07 sec)
dftd3_t6.inp -84.2986351038 OK ( 8.93 sec)
dftd3_t7.inp -84.2986244998 OK ( 7.23 sec)
dftd3_t8.inp -0.00115782786021 OK ( 19.83 sec)
dftd3_t9.inp -0.00115772641844 OK ( 4.88 sec)
dftd3_t10.inp -0.00117296325816 OK ( 5.59 sec)
dftd3_t11.inp -84.2986400085 OK ( 8.40 sec)
dftd3_t12.inp -0.00117296325816 OK ( 5.18 sec)
dftd3_t13.inp -0.00045037056834 OK ( 1.43 sec)
dftd3_t14.inp -0.00022349123009 OK ( 1.43 sec)
argon-vdW-DF1.inp -85.01056741077612 OK ( 2.24 sec)
argon-vdW-DF2.inp -85.17259771466480 OK ( 2.59 sec)
argon-vdW-DF-cx.inp -84.51209337687462 OK ( 3.25 sec)
argon-vdW-DF1-C09.inp -84.47124087399084 OK ( 2.11 sec)
argon-vdW-DF-optB88.inp -84.80655410403898 OK ( 3.71 sec)
argon-vdW-DF-optPBE.inp -84.80939078848493 OK ( 4.14 sec)
argon-vdW-DF2-b86r.inp -84.59933848151863 OK ( 2.24 sec)
argon-vdW-DF-cx0p.inp -42.28866253952496 OK ( 30.45 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-dft-vdw-corr-2 (119 of 246) done in 150.00 sec
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-ps-implicit-2-3
H2O_mixed_periodic_cuboidal.inp -17.23631232134796 OK ( 87.36 sec)
H2O_mixed_periodic_cylindrical.inp -17.32193400041290 OK ( 23.35 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-ps-implicit-2-3 (128 of 246) done in 117.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-nmr-5 (170 of 246)
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QMMM/QS/regtest-shell-pol (171 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-debug
h2o_dipole.inp 0.908927636669E+00 OK ( 25.30 sec)
h2o_polar.inp 0.164538039001E+02 OK ( 43.02 sec)
h2o_pdip.inp 0.961018561809E+00 OK ( 10.05 sec)
h2o_periodic.inp 0.139741440657E+02 OK ( 27.13 sec)
h2o_gga.inp 0.163373158129E+02 OK ( 121.56 sec)
h2o_gapw.inp 0.163123128994E+02 OK ( 175.30 sec)
h2o_lri.inp 0.216331255869E+02 OK ( 112.73 sec)
h2o_pade_fd.inp 0.164539007391E+02 OK ( 130.69 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-debug (15 of 246) done in 658.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-stress (172 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-ri-laplace-mp2
RI_laplace_MP2_H2O.inp -17.005053920483373 OK ( 10.45 sec)
RI_laplace_MP2_CH3.inp -7.261764758834912 OK ( 11.47 sec)
RI_laplace_MP2_CH3_svd.inp -7.261748732493407 OK ( 12.89 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-ri-laplace-mp2 (155 of 246) done in 43.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-hirshfeld (173 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-gw-cubic
G0W0_H2O_PBE0.inp 16.66 OK ( 9.52 sec)
G0W0_H2O_PBE_periodic.inp 16.42 OK ( 13.83 sec)
G0W0_OH_PBE.inp 11.65 OK ( 20.10 sec)
G0W0_kpoints_H2O.inp 15.20 OK ( 11.05 sec)
G0W0_kpoints_from_Gamma.inp 15.20 OK ( 5.74 sec)
G0W0_OH_PBE_svd.inp 11.65 OK ( 16.50 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-gw-cubic (142 of 246) done in 87.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QMMM/QS/regtest-image (174 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-lrigpw
H2He_tz2p_lri.inp -3.85505731285743 OK ( 13.27 sec)
H2_tz2p_lri_diag.inp -1.05776908392078 OK ( 3.73 sec)
H2_tz2p_lri_ot.inp -1.10263848158850 OK ( 3.68 sec)
O2_opt_lribas.inp 0.0001055025 OK ( 5.92 sec)
O2_opt_lribas_contract.inp 0.0107132670 OK ( 5.06 sec)
O2_debug_ints.inp - OK ( 3.93 sec)
H2O_lri_stress.inp -17.14960221353886 OK ( 4.43 sec)
H2O_lri_inv_autoselect.inp -17.14529622380085 OK ( 3.94 sec)
H2O_lri_shg.inp -10.25090613732855 OK ( 3.24 sec)
H2O_lri_molopt.inp -17.16069058559441 OK ( 18.30 sec)
H2O_lri_ppl.inp 0.00096169 OK ( 15.60 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-lrigpw (138 of 246) done in 97.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/NEB/regtest-4 (175 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-gapw-3
CO.inp -113.27555193628888 OK ( 5.30 sec)
CO_xastpxhh.inp -103.60211898341196 OK ( 14.57 sec)
CO_xastpval.inp -113.27555193676122 OK ( 1.40 sec)
CO_xastpxhh_loclist.inp -89.94440214385713 OK ( 3.31 sec)
CO_xes_core1homo0.inp -112.77416154443733 OK ( 8.11 sec)
CO_xes_core0.5.inp -103.51266887220298 OK ( 16.46 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-gapw-3 (153 of 246) done in 58.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-meta (176 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/Fist/regtest-excl-R
ethanol_both_rcut10.0_e1-1_v1-1___R.inp -0.067825285296427 OK ( 0.29 sec)
ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp -0.051399456590101 OK ( 0.22 sec)
ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp -0.041787424987134 OK ( 0.26 sec)
ethanol_both_rcut10.0_e1-1_v1-1__SR.inp -0.058213303930123 OK ( 0.28 sec)
ethanol_both_rcut10.0_e1-1_v1-2___R.inp -0.052519373486897 OK ( 0.29 sec)
ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp -0.036093544780570 OK ( 0.24 sec)
ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp -0.026486128601906 OK ( 0.28 sec)
ethanol_both_rcut10.0_e1-1_v1-2__SR.inp -0.042912007544895 OK ( 0.22 sec)
ethanol_both_rcut10.0_e1-1_v1-3___R.inp -0.049870722395851 OK ( 0.28 sec)
ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp -0.033444893689524 OK ( 0.29 sec)
ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp -0.023840809773987 OK ( 0.35 sec)
ethanol_both_rcut10.0_e1-1_v1-3__SR.inp -0.040266688716976 OK ( 0.27 sec)
ethanol_both_rcut10.0_e1-1_v1-4___R.inp -0.049784586698598 OK ( 0.22 sec)
ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp -0.033358757992271 OK ( 0.25 sec)
ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp -0.023754819592293 OK ( 0.30 sec)
ethanol_both_rcut10.0_e1-1_v1-4__SR.inp -0.040180698535282 OK ( 0.21 sec)
ethanol_both_rcut10.0_e1-2_v1-1___R.inp -0.039767406255664 OK ( 0.29 sec)
ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp -0.035534664456785 OK ( 0.32 sec)
ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp -0.028039341778118 OK ( 0.33 sec)
ethanol_both_rcut10.0_e1-2_v1-1__SR.inp -0.032272133723720 OK ( 0.29 sec)
ethanol_both_rcut10.0_e1-2_v1-2___R.inp -0.024461494446134 OK ( 0.40 sec)
ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp -0.020228752647254 OK ( 0.21 sec)
ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp -0.012738045392889 OK ( 0.21 sec)
ethanol_both_rcut10.0_e1-2_v1-2__SR.inp -0.016970837338492 OK ( 0.26 sec)
ethanol_both_rcut10.0_e1-2_v1-3___R.inp -0.021812843355088 OK ( 0.34 sec)
ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp -0.017580101556208 OK ( 0.29 sec)
ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp -0.010092726564970 OK ( 0.27 sec)
ethanol_both_rcut10.0_e1-2_v1-3__SR.inp -0.014325518510573 OK ( 0.31 sec)
ethanol_both_rcut10.0_e1-2_v1-4___R.inp -0.021726707657834 OK ( 0.27 sec)
ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp -0.017493965858955 OK ( 0.31 sec)
ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp -0.010006736383276 OK ( 0.25 sec)
ethanol_both_rcut10.0_e1-2_v1-4__SR.inp -0.014239528328878 OK ( 0.59 sec)
ethanol_both_rcut10.0_e1-3_v1-1___R.inp -0.025238485847246 OK ( 0.28 sec)
ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp -0.023779619348268 OK ( 0.31 sec)
ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp -0.019459360010946 OK ( 0.45 sec)
ethanol_both_rcut10.0_e1-3_v1-1__SR.inp -0.020918276566842 OK ( 0.32 sec)
ethanol_both_rcut10.0_e1-3_v1-2___R.inp -0.009932574037716 OK ( 0.30 sec)
ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp -0.008473707538738 OK ( 0.36 sec)
ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp -0.004158063625718 OK ( 0.24 sec)
ethanol_both_rcut10.0_e1-3_v1-2__SR.inp -0.005616980181613 OK ( 0.34 sec)
ethanol_both_rcut10.0_e1-3_v1-3___R.inp -0.007283922946670 OK ( 0.53 sec)
ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp -0.005825056447692 OK ( 0.44 sec)
ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp -0.001512744797799 OK ( 0.35 sec)
ethanol_both_rcut10.0_e1-3_v1-3__SR.inp -0.002971661353694 OK ( 0.33 sec)
ethanol_both_rcut10.0_e1-3_v1-4___R.inp -0.007197787249416 OK ( 0.30 sec)
ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp -0.005738920750438 OK ( 0.64 sec)
ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp -0.001426754616104 OK ( 0.33 sec)
ethanol_both_rcut10.0_e1-3_v1-4__SR.inp -0.002885671172000 OK ( 0.34 sec)
ethanol_both_rcut10.0_e1-4_v1-1___R.inp -0.017731465537833 OK ( 0.34 sec)
ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp -0.017738173247161 OK ( 0.33 sec)
ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp -0.016063799952427 OK ( 0.30 sec)
ethanol_both_rcut10.0_e1-4_v1-1__SR.inp -0.016057142300378 OK ( 0.27 sec)
ethanol_both_rcut10.0_e1-4_v1-2___R.inp -0.002425553728303 OK ( 0.33 sec)
ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp -0.002432261437631 OK ( 0.60 sec)
ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp -0.000762503567198 OK ( 0.29 sec)
ethanol_both_rcut10.0_e1-4_v1-2__SR.inp -0.000755845915150 OK ( 0.29 sec)
ethanol_both_rcut10.0_e1-4_v1-3___R.inp 0.000223097362743 OK ( 0.38 sec)
ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp 0.000216389653415 OK ( 0.39 sec)
ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp 0.001882815260721 OK ( 0.68 sec)
ethanol_both_rcut10.0_e1-4_v1-3__SR.inp 0.001889472912769 OK ( 0.34 sec)
ethanol_both_rcut10.0_e1-4_v1-4___R.inp 0.000309233059997 OK ( 0.33 sec)
ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp 0.000302525350669 OK ( 0.84 sec)
ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp 0.001968805442415 OK ( 0.73 sec)
ethanol_both_rcut10.0_e1-4_v1-4__SR.inp 0.001975463094463 OK ( 0.59 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/Fist/regtest-excl-R (134 of 246) done in 115.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-mp2-2 (177 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/Fist/regtest-4
acn.inp -0.188181595734E+00 OK ( 1.79 sec)
nh3-meta-1.inp 0.110355972496E+00 OK ( 1.59 sec)
nh3-meta-ref.inp - OK ( 0.98 sec)
nh3-meta-ref2.inp - OK ( 0.32 sec)
nh3-meta-2.inp 0.103662033913E+00 OK ( 1.71 sec)
ethene_colv0.inp 0.646389310857E-02 OK ( 1.51 sec)
ethene_colv1.inp 0.646562668092E-02 OK ( 1.58 sec)
ethene_colv1_npt.inp 0.171895688846E-02 OK ( 1.46 sec)
ethene_colv2.inp 0.176743868470E-01 OK ( 1.55 sec)
ethene_colv2_npt.inp 0.392783972534E-02 OK ( 1.60 sec)
H2O-32_SPME_fp.inp -0.573500908078E+00 OK ( 1.65 sec)
H2O-restraint.inp 0.160734238008E-02 OK ( 0.40 sec)
ethene-restraint.inp 0.813931133124E-03 OK ( 0.56 sec)
ethene-restraint2.inp 0.813931133125E-03 OK ( 0.69 sec)
ethene-no-restraint.inp 0.800426170864E-03 OK ( 0.42 sec)
ethene-ck-restraint.inp 0.800426170864E-03 OK ( 0.58 sec)
H2O-restraint_3x3.inp 0.769155421056E-03 OK ( 0.49 sec)
nh3-restraint4x6.inp 0.503664372190E-02 OK ( 0.51 sec)
nh3-restraint-fixd.inp 0.276479131856E-02 OK ( 0.75 sec)
loop.inp -0.110975214201E+01 OK ( 0.76 sec)
pentadiene.inp 0.347129306924E-01 OK ( 0.75 sec)
cyhex.inp 0.334467445119E-01 OK ( 1.58 sec)
cycbut.inp 0.146699955633E+00 OK ( 0.71 sec)
H2O-1.inp -0.170754712777E-03 OK ( 0.26 sec)
H2O-2-mul0.inp -0.170754712777E-03 OK ( 0.38 sec)
H2O-2-ovwr.inp -0.170754712777E-03 OK ( 0.45 sec)
H2O-2-multi.inp -0.170754712777E-03 OK ( 0.49 sec)
H2O-2-multi-pw.inp -0.170754712777E-03 OK ( 0.28 sec)
h2o2_amber.inp 0.379102174525E-01 OK ( 0.42 sec)
gly_amber.inp -0.734794690516E-02 OK ( 0.53 sec)
mol_amber.inp -0.785339124023E-02 OK ( 0.37 sec)
acn_respa.inp -0.161228239673E+00 OK ( 1.77 sec)
nh3-restraint-fixd-2.inp 0.0010863072 OK ( 0.92 sec)
nh3_wat-restraint-fixd-3.inp -0.0061030813 OK ( 2.46 sec)
nh3_wat-restraint-fixd-4.inp -0.0061030820 OK ( 0.68 sec)
nh3_bfgs.inp -0.0000637288 OK ( 0.57 sec)
nh3_bfgs_r.inp -0.0000637306 OK ( 0.67 sec)
ethene_colv1_growth.inp 0.124972876295E-01 OK ( 1.55 sec)
ethene_colv1_growth_lim.inp 0.877162065278E-02 OK ( 1.77 sec)
H2O-restraint_2.inp 0.200251478411E-03 OK ( 1.02 sec)
H2O-restraint_2r.inp 0.232271778520E-03 OK ( 0.40 sec)
nh3-meta-walks_1.inp 0.709668226001E-03 OK ( 2.09 sec)
nh3-meta-walks_2.inp 0.116427166940E-01 OK ( 3.18 sec)
nh3-meta-walks_1r.inp 0.955868401522E-02 OK ( 2.07 sec)
nh3-meta-walks_2r.inp 0.146633526522E-01 OK ( 3.41 sec)
H2O-meta-combine.inp 0.104312613924E-02 OK ( 1.10 sec)
lewis.inp -25.423499443424969 OK ( 1.07 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/Fist/regtest-4 (131 of 246) done in 120.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-ot-refine-2 (178 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-hfx-stress
ch3-admm.inp -7.17220679E+00 OK ( 21.49 sec)
ch3.inp 2.83902801E+01 OK ( 13.32 sec)
ch4-admm.inp -7.10694481E+00 OK ( 19.22 sec)
h2o.inp 1.26297506E+01 OK ( 8.03 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-hfx-stress (149 of 246) done in 73.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-gpw-2-1 (179 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/LIBTEST
test_01.inp - OK ( 7.11 sec)
test_02.inp - OK ( 1.20 sec)
test_pw.inp - OK ( 0.31 sec)
test_pw_02.inp - OK ( 0.14 sec)
test_pw_03.inp - OK ( 0.06 sec)
test_pw_04.inp - OK ( 1.29 sec)
test_pw_05.inp - OK ( 0.09 sec)
test_cp_fm_gemm_01.inp - OK ( 0.50 sec)
test_cp_fm_gemm_02.inp - OK ( 0.31 sec)
eig.inp - OK ( 0.09 sec)
dbcsr_mm_blas.inp - OK ( 0.19 sec)
dbcsr_multistack.inp - OK ( 0.34 sec)
dbcsr_types.inp - OK ( 0.38 sec)
dbcsr_blocks_01.inp 20978908949.261906 OK ( 0.79 sec)
dbcsr_blocks_02.inp 21229174127.238159 OK ( 0.78 sec)
dbcsr_blocks_03.inp 21561533688.640671 OK ( 0.68 sec)
dbcsr_blocks_04.inp 21304439095.777740 OK ( 0.61 sec)
dbcsr_blocks_05.inp 21455488291.450737 OK ( 0.52 sec)
dbcsr_types_01.inp 272584373.29241335 OK ( 0.26 sec)
dbcsr_types_02.inp 272584373.29241335 OK ( 0.28 sec)
dbcsr_types_03.inp 272584373.29241335 OK ( 0.44 sec)
dbcsr_types_04.inp 272584373.29241335 OK ( 0.35 sec)
dbcsr_types_05.inp 272584373.29241335 OK ( 0.24 sec)
dbcsr_io_1.inp - OK ( 0.20 sec)
dbcsr_order_N.inp 1910924.8949438382 OK ( 3.15 sec)
test_eri_mme_accuracy.inp - OK ( 2.59 sec)
test_eri_mme_accuracy_longrange.inp - OK ( 3.34 sec)
test_eri_mme_accuracy_yukawa.inp - OK ( 2.74 sec)
test_eri_mme_performance.inp - OK ( 4.53 sec)
test_minimax.inp - OK ( 1.61 sec)
test_shg_integrals_01.inp - OK ( 2.74 sec)
test_shg_integrals_02.inp - OK ( 1.68 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/LIBTEST (147 of 246) done in 98.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-dft-vdw-corr-1 (180 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-gpw-6-3
si8_lsd_broy_wc_rst.inp 2111.2148551246 OK ( 6.97 sec)
si8_lsd_broy_wc_list.inp 992.1692767029 OK ( 8.23 sec)
si8_lsd_broy_wc_list_rst.inp 991.9475503477 OK ( 7.08 sec)
si8_lsd_broy_fm0.2.inp -0.049499 OK ( 6.91 sec)
c8_kerker.inp -44.11857062837852 OK ( 3.07 sec)
c8_pmix.inp -43.56688833744322 OK ( 1.81 sec)
c8_pmix_gapw.inp -41.11266625407769 OK ( 4.17 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-gpw-6-3 (162 of 246) done in 58.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QMMM/DFTB/regtest (181 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/Fist/regtest-excl-G
ethanol_both_rcut10.0_e1-1_v1-1___G.inp -0.063879789065085 OK ( 0.22 sec)
ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp -0.047447252649433 OK ( 0.39 sec)
ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp -0.041088956064663 OK ( 0.29 sec)
ethanol_both_rcut10.0_e1-1_v1-1__SG.inp -0.057521492659697 OK ( 0.20 sec)
ethanol_both_rcut10.0_e1-1_v1-2___G.inp -0.048573877255555 OK ( 0.30 sec)
ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp -0.032141340839903 OK ( 0.29 sec)
ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp -0.025787659679435 OK ( 0.25 sec)
ethanol_both_rcut10.0_e1-1_v1-2__SG.inp -0.042220196274469 OK ( 0.31 sec)
ethanol_both_rcut10.0_e1-1_v1-3___G.inp -0.045925226164509 OK ( 0.30 sec)
ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp -0.029492689748857 OK ( 0.27 sec)
ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp -0.023142340851516 OK ( 0.24 sec)
ethanol_both_rcut10.0_e1-1_v1-3__SG.inp -0.039574877446549 OK ( 0.21 sec)
ethanol_both_rcut10.0_e1-1_v1-4___G.inp -0.045839090467255 OK ( 0.29 sec)
ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp -0.029406554051603 OK ( 0.20 sec)
ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp -0.023056350669822 OK ( 0.25 sec)
ethanol_both_rcut10.0_e1-1_v1-4__SG.inp -0.039488887264855 OK ( 0.25 sec)
ethanol_both_rcut10.0_e1-2_v1-1___G.inp -0.035821910024322 OK ( 0.35 sec)
ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp -0.031582460516117 OK ( 0.28 sec)
ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp -0.027340872855647 OK ( 0.25 sec)
ethanol_both_rcut10.0_e1-2_v1-1__SG.inp -0.031580322453294 OK ( 0.24 sec)
ethanol_both_rcut10.0_e1-2_v1-2___G.inp -0.020515998214792 OK ( 0.24 sec)
ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp -0.016276548706587 OK ( 0.22 sec)
ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp -0.012039576470418 OK ( 0.34 sec)
ethanol_both_rcut10.0_e1-2_v1-2__SG.inp -0.016279026068066 OK ( 0.60 sec)
ethanol_both_rcut10.0_e1-2_v1-3___G.inp -0.017867347123746 OK ( 0.24 sec)
ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp -0.013627897615541 OK ( 0.26 sec)
ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp -0.009394257642499 OK ( 0.25 sec)
ethanol_both_rcut10.0_e1-2_v1-3__SG.inp -0.013633707240146 OK ( 0.35 sec)
ethanol_both_rcut10.0_e1-2_v1-4___G.inp -0.017781211426492 OK ( 0.25 sec)
ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp -0.013541761918287 OK ( 0.22 sec)
ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp -0.009308267460805 OK ( 0.30 sec)
ethanol_both_rcut10.0_e1-2_v1-4__SG.inp -0.013547717058452 OK ( 0.21 sec)
ethanol_both_rcut10.0_e1-3_v1-1___G.inp -0.021292989615903 OK ( 0.35 sec)
ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp -0.019827415407600 OK ( 0.44 sec)
ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp -0.018760891088475 OK ( 0.30 sec)
ethanol_both_rcut10.0_e1-3_v1-1__SG.inp -0.020226465296415 OK ( 0.26 sec)
ethanol_both_rcut10.0_e1-3_v1-2___G.inp -0.005987077806373 OK ( 0.27 sec)
ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp -0.004521503598070 OK ( 0.46 sec)
ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp -0.003459594703247 OK ( 0.36 sec)
ethanol_both_rcut10.0_e1-3_v1-2__SG.inp -0.004925168911187 OK ( 0.29 sec)
ethanol_both_rcut10.0_e1-3_v1-3___G.inp -0.003338426715327 OK ( 0.35 sec)
ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp -0.001872852507024 OK ( 0.38 sec)
ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp -0.000814275875328 OK ( 0.23 sec)
ethanol_both_rcut10.0_e1-3_v1-3__SG.inp -0.002279850083268 OK ( 0.40 sec)
ethanol_both_rcut10.0_e1-3_v1-4___G.inp -0.003252291018073 OK ( 0.33 sec)
ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp -0.001786716809771 OK ( 0.58 sec)
ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp -0.000728285693633 OK ( 0.28 sec)
ethanol_both_rcut10.0_e1-3_v1-4__SG.inp -0.002193859901574 OK ( 0.29 sec)
ethanol_both_rcut10.0_e1-4_v1-1___G.inp -0.013785969306490 OK ( 0.34 sec)
ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp -0.013785969306494 OK ( 0.30 sec)
ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp -0.015365331029956 OK ( 0.62 sec)
ethanol_both_rcut10.0_e1-4_v1-1__SG.inp -0.015365331029952 OK ( 0.29 sec)
ethanol_both_rcut10.0_e1-4_v1-2___G.inp 0.001519942503040 OK ( 0.31 sec)
ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp 0.001519942503036 OK ( 0.36 sec)
ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp -0.000064034644727 OK ( 0.84 sec)
ethanol_both_rcut10.0_e1-4_v1-2__SG.inp -0.000064034644724 OK ( 0.54 sec)
ethanol_both_rcut10.0_e1-4_v1-3___G.inp 0.004168593594086 OK ( 0.32 sec)
ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp 0.004168593594083 OK ( 0.54 sec)
ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp 0.002581284183192 OK ( 0.83 sec)
ethanol_both_rcut10.0_e1-4_v1-3__SG.inp 0.002581284183195 OK ( 0.22 sec)
ethanol_both_rcut10.0_e1-4_v1-4___G.inp 0.004254729291340 OK ( 0.27 sec)
ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp 0.004254729291336 OK ( 0.37 sec)
ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp 0.002667274364886 OK ( 0.30 sec)
ethanol_both_rcut10.0_e1-4_v1-4__SG.inp 0.002667274364889 OK ( 0.26 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/Fist/regtest-excl-G (136 of 246) done in 121.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QMMM/xTB/regtest (182 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-cdft-4-3
HeH-noconstraint.inp -3.01067446615057 OK ( 3.23 sec)
HeH-cdft-newton-fd1.inp -2.432124885569412 OK ( 14.35 sec)
HeH-cdft-md-newton-1-1.inp -2.438122049464360 OK ( 7.59 sec)
HeH-cdft-md-broyden-5-1.inp -2.438121661487634 OK ( 7.49 sec)
HeH-cdft-md-broyden-5-5.inp -2.438121661487634 OK ( 8.05 sec)
HeH-mixed-cdft-md-newton-1-1.inp -2.435138966301760 OK ( 9.49 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-cdft-4-3 (158 of 246) done in 67.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-gpw-9 (183 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QMMM/QS/regtest-shell-pol
input_rigid.inp -178.836492429764036 OK ( 15.11 sec)
input_shell.inp -178.836492433303420 OK ( 17.37 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QMMM/QS/regtest-shell-pol (171 of 246) done in 38.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QMMM/QS/regtest-gapw (184 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-lrigpw-2
2H2O_dpa_1.inp -34.38600616293380 OK ( 16.45 sec)
2H2O_dpa_2.inp -34.38595813963816 OK ( 13.71 sec)
2H2O_dpa_3.inp -34.38555813844575 OK ( 20.88 sec)
2H2O_dpa_4.inp -34.32111702626491 OK ( 18.52 sec)
2H2O_dpa_5.inp -34.38555827057704 OK ( 27.66 sec)
2H2O_dpa_6.inp -34.32111670369559 OK ( 20.63 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-lrigpw-2 (139 of 246) done in 132.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-cdft-4-1 (185 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-sym-3
c_27_CdPt3.inp - OK ( 0.23 sec)
c_27_CdSb.inp - OK ( 0.26 sec)
c_27_Cementite.inp - OK ( 0.15 sec)
c_27_CNCl.inp - OK ( 0.27 sec)
c_27_Co2Si.inp - OK ( 0.16 sec)
c_27_CrB.inp - OK ( 0.14 sec)
c_27_Cu3Sb.inp - OK ( 0.21 sec)
c_27_CuSbS2.inp - OK ( 0.29 sec)
c_27_CuTe.inp - OK ( 0.09 sec)
c_27_Fe2C.inp - OK ( 0.44 sec)
c_27_FeB.inp - OK ( 0.24 sec)
c_27_FeS2.inp - OK ( 0.25 sec)
c_27_Ga3Pt5.inp - OK ( 0.19 sec)
c_27_GeS.inp - OK ( 0.22 sec)
c_27_gPu.inp - OK ( 0.12 sec)
c_27_HgCl2.inp - OK ( 0.24 sec)
c_27_I2.inp - OK ( 0.78 sec)
c_27_KCNS.inp - OK ( 0.33 sec)
c_27_MgB2C2.inp - OK ( 0.23 sec)
c_27_MgB4.inp - OK ( 0.19 sec)
c_27_MnP.inp - OK ( 0.26 sec)
c_27_MoPt2.inp - OK ( 0.16 sec)
c_27_PbCl2.inp - OK ( 0.25 sec)
c_27_PtSn4.inp - OK ( 0.22 sec)
c_27_ReSi2.inp - OK ( 0.20 sec)
c_27_Sb2O3.inp - OK ( 0.25 sec)
c_27_Sb2S3.inp - OK ( 0.50 sec)
c_27_sGa.inp - OK ( 0.39 sec)
c_27_SnS.inp - OK ( 0.14 sec)
c_27_SSi2.inp - OK ( 0.37 sec)
c_27_TiO2.inp - OK ( 0.67 sec)
c_27_TiS2.inp - OK ( 0.48 sec)
c_27_TlF.inp - OK ( 0.78 sec)
c_28_aHg.inp - OK ( 0.28 sec)
c_28_arsenic.inp - OK ( 0.24 sec)
c_28_bPo.inp - OK ( 0.39 sec)
c_28_CO.inp - OK ( 0.16 sec)
c_28_corundum.inp - OK ( 0.22 sec)
c_28_CoU.inp - OK ( 0.28 sec)
c_28_CuPt.inp - OK ( 0.20 sec)
c_28_Ga4Ni.inp - OK ( 0.49 sec)
c_28_NH3.inp - OK ( 0.22 sec)
c_28_NiSSb.inp - OK ( 0.19 sec)
c_29_Al12W.inp - OK ( 0.29 sec)
c_29_aN2.inp - OK ( 0.15 sec)
c_29_BC8.inp - OK ( 0.45 sec)
c_29_bixbyite.inp - OK ( 0.47 sec)
c_29_SC16.inp - OK ( 0.17 sec)
c_29_skutterudite.inp - OK ( 0.32 sec)
c_2_aPu.inp - OK ( 0.77 sec)
c_2_Cf.inp - OK ( 0.88 sec)
c_2_P2I4.inp - OK ( 0.51 sec)
c_31_aMn.inp - OK ( 0.33 sec)
c_31_AsCu3S4.inp - OK ( 1.01 sec)
c_31_C3Pu2.inp - OK ( 0.90 sec)
c_31_cl16.inp - OK ( 0.17 sec)
c_31_Cu5Zn8.inp - OK ( 0.30 sec)
c_31_Fe4C.inp - OK ( 0.24 sec)
c_31_MgAgAs.inp - OK ( 0.35 sec)
c_31_MgSnCu4.inp - OK ( 0.19 sec)
c_31_SiF4.inp - OK ( 0.56 sec)
c_31_sulvanite.inp - OK ( 0.57 sec)
c_31_zincblende.inp - OK ( 0.17 sec)
c_32_Ag2O.inp - OK ( 0.32 sec)
c_32_aPo.inp - OK ( 0.40 sec)
c_32_aReO3.inp - OK ( 0.46 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-sym-3 (145 of 246) done in 124.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QMMM/QS/regtest-4 (186 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-stress
LiH-stress-lda-rks.inp 1.432173E-02 OK ( 4.14 sec)
LiH-stress-lda-uks.inp -5.413E-02 OK ( 8.10 sec)
LiH-stress-pbe-rks.inp 3.105924E-01 OK ( 6.24 sec)
LiH-stress-pbe-uks.inp 1.151E-01 OK ( 11.55 sec)
SiC-stress-pbe-nlcc.inp -1.846324E+01 OK ( 3.90 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-stress (172 of 246) done in 48.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/TMC/regtest (187 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-rtp-2
H2-emd_CN.inp -0.902239685594E+00 OK ( 2.74 sec)
H2-emd_EM.inp -0.902240019370E+00 OK ( 3.39 sec)
H2-emd_ETRS_PADE.inp -0.902240019418E+00 OK ( 2.68 sec)
H2-rtp_CN.inp -0.90223968344466 OK ( 2.85 sec)
H2-rtp_ETRS_PADE.inp -0.90223968349591 OK ( 2.35 sec)
H2-emd_restart.inp -0.902240019418E+00 OK ( 2.48 sec)
H2-emd_restart-1.inp -0.902241027707E+00 OK ( 1.78 sec)
H2-rtp_restart.inp -0.90223968349591 OK ( 2.06 sec)
H2-rtp_restart-1.inp -0.90223968361437 OK ( 2.62 sec)
H2-rtp-efield.inp -0.82968796540245 OK ( 3.39 sec)
H2-emd-efield.inp -0.894866854822E+00 OK ( 6.18 sec)
H2-emd-efield-ramp.inp -0.886674608725E+00 OK ( 4.18 sec)
H2-emd-efield-custom.inp -0.902238072010E+00 OK ( 4.93 sec)
H2-rtp_ETRS_ARNOLDI.inp -0.90223968349550 OK ( 1.99 sec)
H2-emd_ETRS_ARNOLDI.inp -17.08542701467670 OK ( 6.66 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-rtp-2 (161 of 246) done in 83.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/Fist/regtest-1-1 (188 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-meta
H2O-IP-meta.inp -0.171588390000E+02 OK ( 27.99 sec)
acid_water_meta.inp -79.84585655592822 OK ( 6.63 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-meta (176 of 246) done in 40.00 sec
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-admm-1
CH3-BP-MO_DIAG.inp -7.36936246289277 OK ( 12.86 sec)
CH3-BP-MO_NO_DIAG.inp -7.36936246289277 OK ( 13.59 sec)
CH3-BP-NONE.inp -7.36784986949233 OK ( 13.78 sec)
CH3-BP-NONE_OT_OFF.inp -7.39804794174099 OK ( 13.84 sec)
CH3-BP-NO_CORR_GPW.inp -7.40339636704024 OK ( 12.12 sec)
CH3-BP-NO_CORR_GAPW.inp -38.83876742761789 OK ( 15.14 sec)
H2O-admm-emd.inp -0.167643118101E+02 OK ( 8.18 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-admm-1 (150 of 246) done in 107.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-chi-1 (189 of 246)
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/Fist/regtest-14 (190 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-hybrid-2
H2O-hybrid-b3lyp-g03.inp -76.41035426581148 OK ( 4.60 sec)
CH3-hybrid-b3lyp-lsd-g03.inp -39.83352464728278 OK ( 7.08 sec)
CH3-hybrid-handh-lsd.inp -39.50416074421350 OK ( 7.23 sec)
CH3-hybrid-handhlyp-lsd.inp -39.82374963535543 OK ( 7.88 sec)
CH3-hybrid-pbe0-lsd.inp -39.78004291303194 OK ( 6.02 sec)
NE-hybrid-HSE03-lda.inp -128.91384797313995 OK ( 6.97 sec)
NE-hybrid-HSE06-lda.inp -128.80112152310457 OK ( 6.73 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-hybrid-2 (164 of 246) done in 65.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/Fist/regtest-10 (191 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-mp2-2
Ne2.inp -257.638691612482262 OK ( 17.63 sec)
H2O-02.inp -17.157097357547688 OK ( 18.22 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-mp2-2 (177 of 246) done in 41.00 sec
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-nmr-5
h2o-gapw-1.inp 0.458213E+03 OK ( 4.08 sec)
h2o-gapw-3.inp 0.688564E+02 OK ( 5.96 sec)
h2o-gapw-4.inp 0.427748E+03 OK ( 4.03 sec)
o2-gapw-uks-1.inp 0.754417E+03 OK ( 9.63 sec)
o2-gapw-uks-3.inp 0.106827E+04 OK ( 9.37 sec)
o2-gapw-uks-4.inp 0.766186E+03 OK ( 7.27 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-nmr-5 (170 of 246) done in 57.00 sec
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-cdft-4-2
HeH-noconstraint.inp -3.01067446615057 OK ( 3.90 sec)
HeH-cdft-newton-fd1backward.inp -2.80099141239694 OK ( 3.47 sec)
HeH-cdft-newton-fd2.inp -2.71320137773400 OK ( 5.16 sec)
HeH-cdft-newton-fd1central.inp -2.76357496967551 OK ( 4.85 sec)
HeH-cdft-newton-ls-fd2backward.inp -2.44852744264384 OK ( 11.52 sec)
HeH-cdft-newton-fd1backward-restjacobian.inp -2.80098856516497 OK ( 3.01 sec)
HeH-cdft-newton-contls-fd2backward.inp -2.43211831987170 OK ( 13.42 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-cdft-4-2 (166 of 246) done in 64.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-ot-refine (192 of 246)
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-cdft-1 (193 of 246)
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QMMM/SE/regtest_2 (194 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/Fist/regtest-1-3
TNF2.inp -0.0277253995 OK ( 1.76 sec)
TNF2_OPLS.inp -0.0322667243 OK ( 2.20 sec)
H+.inp 0.016349647995117 OK ( 0.71 sec)
ef.inp 0.000237442973528 OK ( 0.17 sec)
h2o-32-g3x3-mult.inp -0.610881161775E+00 OK ( 0.51 sec)
1atom_multipole.inp 0.000000342644949 OK ( 0.20 sec)
multipole_charge.inp -15.287642442896628 OK ( 0.09 sec)
multipole_charge_check.inp -15.287641646632403 OK ( 0.23 sec)
multipole_charge2.inp 6.596674009793626 OK ( 0.28 sec)
multipole_charge3.inp 2.733060249900690 OK ( 0.24 sec)
multipole_charge_dipole.inp -0.075070707584016 OK ( 0.08 sec)
multipole_charge_quadrupole.inp -0.075069611498002 OK ( 0.13 sec)
multipole_dipole.inp -0.010818588952921 OK ( 0.24 sec)
multipole_dipole_quadrupole.inp -0.002019442612467 OK ( 0.32 sec)
multipole_quadrupole.inp -0.001005395772078 OK ( 0.24 sec)
multipole_zero.inp 0.113890035603410 OK ( 0.14 sec)
deca_ala_include.inp -0.103615090453E+01 OK ( 8.42 sec)
multipole_ch_dip.dbg_f.inp -1.244734914782993 OK ( 1.89 sec)
multipole_ch_dip.dbg_f_real.inp -1.244734653855519 OK ( 1.46 sec)
multipole_ch_dip.dbg_f_rec.inp -1.245929487717433 OK ( 3.13 sec)
multipole_ch_dip_qu.dbg_f.inp -0.425959838400947 OK ( 1.16 sec)
multipole_ch_qu.dbg_f.inp -1.023163612537030 OK ( 1.17 sec)
multipole_ch_qu.dbg_f_real.inp -1.023163702783028 OK ( 7.01 sec)
multipole_ch_qu.dbg_f_rec.inp -1.084720514104731 OK ( 4.13 sec)
multipole_charge.dbg_f.inp -0.448601140084368 OK ( 0.60 sec)
multipole_charge.dbg_f_real.inp -0.445548301020569 OK ( 0.95 sec)
multipole_charge.dbg_f_rec.inp -0.448621623307337 OK ( 0.82 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/Fist/regtest-1-3 (160 of 246) done in 91.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-mp2-1 (195 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/NEB/regtest-4
NEB-MIXED.inp -25.75721892260918 OK ( 4.52 sec)
2gly_IT-NEB-CV.inp -1.78745287523707 OK ( 10.80 sec)
2gly_IT-NEB-CV-res.inp -1.79824935431043 OK ( 4.82 sec)
UO2-2x2x2-CI-NEB-core-shell.inp -462.84379294950133 OK ( 9.88 sec)
UO2-2x2x2-CI-NEB-core-shell-res.inp -462.84491799015439 OK ( 10.88 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/NEB/regtest-4 (175 of 246) done in 57.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-gapw-2 (196 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-gpw-2-1
H2-vib.inp 3855.541352 OK ( 6.63 sec)
H2-vib_tc.inp -5.75138548 OK ( 6.25 sec)
H2O-2.inp -17.14619644954589 OK ( 2.11 sec)
H2O-3.inp -17.14553123459408 OK ( 2.32 sec)
H2O-4.inp -17.14677584574921 OK ( 1.86 sec)
ZrO.inp -62.20520122489681 OK ( 1.93 sec)
Ar-12.inp -21.04251999575906 OK ( 2.80 sec)
Ar-13.inp -21.12624107439710 OK ( 2.39 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-gpw-2-1 (179 of 246) done in 47.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QMMM/QS/regtest-2-erf (197 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/SE/regtest-4
4ring1.inp -596.99320493501443 OK ( 3.75 sec)
4ring2.inp -596.99253729560280 OK ( 6.86 sec)
5ring1.inp -747.21035426293327 OK ( 4.58 sec)
5ring2.inp -747.21035426293247 OK ( 3.54 sec)
5ring3.inp -747.20965558442299 OK ( 3.06 sec)
6ring1.inp -896.90110401255629 OK ( 4.55 sec)
6ring2.inp -896.90118006226976 OK ( 3.80 sec)
6ring3.inp -896.90058084917416 OK ( 3.04 sec)
6ring4.inp -896.90057395775443 OK ( 5.37 sec)
6ring5.inp -896.90289396067021 OK ( 5.07 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/SE/regtest-4 (169 of 246) done in 69.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-md-lgvregion (198 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-dm-ls-scf-2
H2O-32-dftb-ls-4.inp -65.156509160977777 OK ( 1.25 sec)
ace_ala_nme_pm6_01.inp -67.527159993652731 OK ( 3.46 sec)
ace_ala_nme_pm6_02.inp -67.527159993652958 OK ( 3.14 sec)
ace_ala_nme_pm6_03.inp -67.527159993652958 OK ( 4.64 sec)
ace_ala_nme_pm6_04.inp -67.527160019357098 OK ( 1.91 sec)
ace_ala_nme_pm6_05.inp -67.527160019357098 OK ( 3.45 sec)
ace_ala_nme_pm6_06.inp -67.527160019357098 OK ( 1.83 sec)
ace_ala_nme_pm6_07.inp -67.527159387871961 OK ( 3.04 sec)
ace_ala_nme_pm6_08.inp -67.527159876239011 OK ( 4.41 sec)
ace_ala_nme_pm6_09.inp -67.527159876239011 OK ( 3.54 sec)
ace_ala_nme_pm6_10.inp -67.527159083090282 OK ( 1.50 sec)
ace_ala_nme_pm6_11.inp -67.527159967707576 OK ( 2.40 sec)
ace_ala_nme_pm6_12.inp -67.527159967707576 OK ( 3.46 sec)
H2O-32-dftb-trs4.inp -32.574186126112366 OK ( 1.14 sec)
H2O-32-dftb-ls-5.inp -65.156508922081997 OK ( 1.39 sec)
H2O-32-dftb-ls-6.inp -65.156509160977777 OK ( 1.80 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-dm-ls-scf-2 (165 of 246) done in 81.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QMMM/QS/regtest-2-swave (199 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/Fist/regtest-1-2
water_3.inp 0.247694666375E-02 OK ( 2.84 sec)
water_3_g3x3.inp -0.146091283588E-03 OK ( 2.71 sec)
water_3_dist.inp -0.146090953012E-03 OK ( 4.15 sec)
water32_hbonds_2.inp -0.110790662421E+01 OK ( 0.59 sec)
water_hbonds_dist.inp 0.757996144597E-04 OK ( 3.44 sec)
ethene.inp 0.300193181240E-02 OK ( 0.82 sec)
butane.inp 0.465913117368E-01 OK ( 2.37 sec)
deca_ala.inp -0.103615090453E+01 OK ( 3.71 sec)
deca_ala2.inp -0.103614456435E+01 OK ( 1.74 sec)
deca_ala2_xyz.inp -0.101138910187E+01 OK ( 1.91 sec)
deca_ala2_xyz_pdb.inp -0.102638371880E+01 OK ( 0.63 sec)
deca_ala3.inp -0.103615090453E+01 OK ( 1.38 sec)
deca_ala_reftraj.inp -0.103615090453E+01 OK ( 0.94 sec)
deca_ala4.inp -0.104188113936E+01 OK ( 0.56 sec)
deca_ala_reftraj2.inp -0.104188113933E+01 OK ( 0.62 sec)
deca_ala_reftraj3.inp -0.104151553855E+01 OK ( 0.30 sec)
deca_ala5.inp -0.962646116367E+00 OK ( 0.55 sec)
h2po4.inp -0.793833783008E+01 OK ( 1.33 sec)
multi_psf.inp -0.379512460146E+01 OK ( 2.71 sec)
multi_frag.inp -0.417322869047E+01 OK ( 6.04 sec)
multi_frag_check.inp -0.417322869047E+01 OK ( 4.62 sec)
deca_ala_intern.inp 0.152799142866E+00 OK ( 0.73 sec)
water_intern.inp 0.326709021725E-02 OK ( 0.60 sec)
argon_msst.inp 0.400621469680E+03 OK ( 0.75 sec)
argon_msst_damped.inp 0.393987889378E+03 OK ( 1.31 sec)
h2.inp 0.0031286159 OK ( 0.47 sec)
h2_parse.inp 0.0031286159 OK ( 0.16 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/Fist/regtest-1-2 (159 of 246) done in 113.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/Fist/regtest-8 (200 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QMMM/QS/regtest-image
Cu-H2-qmmm-image-1.inp -1.11673069976103 OK ( 11.79 sec)
Cu-H2-qmmm-image-1-gpw.inp -1.11673069976103 OK ( 11.37 sec)
Cu-H2-qmmm-image-2.inp -1.15440438006408 OK ( 11.56 sec)
Cu-H2-qmmm-image-3.inp -1.11673069976121 OK ( 17.32 sec)
Cu-H2-qmmm-image-4.inp -1.11520145054302 OK ( 4.97 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QMMM/QS/regtest-image (174 of 246) done in 76.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-cdft-2 (201 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QMMM/QS/regtest-gapw
C11H24-qmmmgapwall-gauss-0.inp -156.88271046728124 OK ( 4.14 sec)
C11H24-qmmmgapw-gauss-0.inp -28.0421973526 OK ( 4.48 sec)
H2O-qmmm-gapw-fdbg.inp -16.93909155475009 OK ( 16.59 sec)
H2O-qmmm-hfx.inp -0.176043379385E+02 OK ( 9.58 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QMMM/QS/regtest-gapw (184 of 246) done in 46.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-almo-eda (202 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-hirshfeld
htest_1.inp -17.14603641576939 OK ( 1.07 sec)
htest_2.inp -17.14603641576939 OK ( 2.19 sec)
htest_3.inp -17.14603641576939 OK ( 1.64 sec)
htest_4.inp -17.14603641576939 OK ( 1.39 sec)
htest_5.inp -17.14603641576939 OK ( 1.83 sec)
htest_6.inp -17.14603641576939 OK ( 1.21 sec)
htest_7.inp -17.13771713040772 OK ( 1.21 sec)
htest_8.inp -17.13771713040772 OK ( 1.30 sec)
htest_9.inp -17.13771713040772 OK ( 2.43 sec)
hlsd_1.inp -16.81101156919301 OK ( 1.75 sec)
hlsd_2.inp -16.81101156919301 OK ( 2.19 sec)
hlsd_3.inp -16.81101156919301 OK ( 1.46 sec)
hlsd_4.inp -16.81101156919301 OK ( 1.79 sec)
hlsd_5.inp -16.81101156919301 OK ( 2.59 sec)
hlsd_6.inp -16.80070757657563 OK ( 3.13 sec)
hlsd_7.inp -16.80070757657563 OK ( 2.86 sec)
hlsd_8.inp -16.80070757657563 OK ( 3.14 sec)
hlsd_9.inp -16.80070757657563 OK ( 2.59 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-hirshfeld (173 of 246) done in 81.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/Fist/regtest-gauss (203 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QMMM/QS/regtest-4
crys_per_qmmm.inp RUNTIME FAIL
crys_per_qmmm_anal.inp RUNTIME FAIL
crys_per_qmmm_spln.inp RUNTIME FAIL
crys_per_qmmm_none.inp RUNTIME FAIL
acn-qmmm-re.inp -14.78512402427799 OK ( 2.98 sec)
acn-conn-1.inp -291.98859621189092 OK ( 5.22 sec)
wat_nacl.inp -16.691503876219247 OK ( 6.09 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QMMM/QS/regtest-4 (186 of 246) done in 38.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/SE/regtest-3-3 (204 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/DFTB/regtest-nonscc
ch2o-1.inp -5.82072731467941 OK ( 0.63 sec)
ch2o-2.inp -5.82159061359820 OK ( 0.73 sec)
ch2o-3.inp -5.81373413468792 OK ( 0.72 sec)
ch2o-r.inp -5.81373413468792 OK ( 0.65 sec)
h2-1.inp -0.70875565358819 OK ( 0.47 sec)
h2-2.inp -0.70875565358819 OK ( 1.15 sec)
h2-3.inp -0.70875565358819 OK ( 0.99 sec)
h2-4.inp -0.71042952969308 OK ( 0.49 sec)
h2o-32_1.inp -131.08636939008778 OK ( 2.43 sec)
h2o-32_2.inp -131.07999691054354 OK ( 1.01 sec)
h2o-32_3.inp -131.07520911566402 OK ( 0.94 sec)
h2o-32_4.inp -131.07520911521181 OK ( 4.50 sec)
MoS.inp -2.99616182900092 OK ( 1.03 sec)
n2.inp -4.86560729572791 OK ( 1.46 sec)
s2.inp -4.83731808711857 OK ( 0.99 sec)
ch2o_atprop.inp -5.81281420275335 OK ( 0.47 sec)
MoS_atprop.inp -2.99616182900092 OK ( 0.46 sec)
h2o-32_atprop.inp -131.08636939008778 OK ( 1.60 sec)
co2_1.inp -8.55586246566686 OK ( 1.30 sec)
co2_2.inp -8.55586246566686 OK ( 1.06 sec)
co2_3.inp -8.55586246566686 OK ( 0.98 sec)
si_kp1.inp -10.06358203475392 OK ( 2.23 sec)
si_kp2.inp - OK ( 11.56 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/DFTB/regtest-nonscc (167 of 246) done in 92.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-epr-2 (205 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-dft-vdw-corr-1
ch4-ch4-gpw-vdw.inp -16.132333052093927 OK ( 4.29 sec)
dftd2_t1.inp -0.00291071418172 OK ( 0.67 sec)
dftd2_t2.inp -0.00000858060151 OK ( 0.95 sec)
dftd2_t3.inp -0.00013165830869 OK ( 0.75 sec)
dftd2_t4.inp -0.02785607360072 OK ( 4.64 sec)
dftd3_t1.inp -0.00147685198763 OK ( 0.79 sec)
dftd3_t2.inp -0.00006284604445 OK ( 0.85 sec)
dftd3_t3.inp -0.00021588485204 OK ( 1.57 sec)
dftd3src1.inp -0.02610167828267 OK ( 6.43 sec)
dftd3src2.inp -0.01190472609911 OK ( 19.50 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-dft-vdw-corr-1 (180 of 246) done in 62.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-ot-1-vib (206 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QMMM/DFTB/regtest
wdim_scc.inp -4.07355023693330 OK ( 0.54 sec)
wdim_nonscc.inp -4.10498450145550 OK ( 0.69 sec)
wdimmc_scc.inp -4.07060757309577 OK ( 0.59 sec)
wdimmc_nonscc.inp -4.10169797261567 OK ( 1.01 sec)
epc_1.inp -4.07357205844602 OK ( 1.06 sec)
epc_2.inp -4.07355023693330 OK ( 0.55 sec)
epc_3.inp -4.10500910796087 OK ( 0.65 sec)
epc_4.inp -4.07358020377115 OK ( 0.85 sec)
fdeb_1.inp - OK ( 2.03 sec)
fdeb_2.inp - OK ( 3.67 sec)
fdeb_3.inp - OK ( 4.35 sec)
fdeb_4.inp - OK ( 4.53 sec)
fdeb_5.inp - OK ( 4.07 sec)
fdeb_6.inp - OK ( 3.36 sec)
fdeb_7.inp - OK ( 5.03 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QMMM/DFTB/regtest (181 of 246) done in 64.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-elpa-qr (207 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-mp2-1
H2O-01.inp -76.263035235012396 OK ( 10.12 sec)
Li.inp -7.442887463667669 OK ( 14.91 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-mp2-1 (195 of 246) done in 33.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-all-electron (208 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-chi-1
H2O-chi-gpw-1.inp 0.212696E+03 OK ( 6.41 sec)
H2O-chi-gpw-2.inp 0.212696E+03 OK ( 5.13 sec)
O2-uks-chi-gpw-1.inp 0.102373E+03 OK ( 9.88 sec)
O2-uks-chi-gpw-2.inp 0.102373E+03 OK ( 10.40 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-chi-1 (189 of 246) done in 45.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-hybrid-1 (209 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-cdft-4-1
HeH-noconstraint.inp -3.01067446615057 OK ( 3.56 sec)
HeH-cdft-secant.inp -2.43380161366961 OK ( 6.54 sec)
HeH-cdft-broyden-bt1.inp -2.43247404298075 OK ( 9.71 sec)
HeH-cdft-broyden-bt2.inp -2.43226496743051 OK ( 9.04 sec)
HeH-cdft-broyden-bt1explicit.inp -2.43270787471069 OK ( 8.37 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-cdft-4-1 (185 of 246) done in 53.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/FARMING/regtest-1 (210 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-gpw-9
nlcc-mix.inp -18.10962552566520 OK ( 51.49 sec)
C2H4_GRRM.inp -13.92453880691055 OK ( 1.27 sec)
h2o_GRRM.inp 1465.664690 OK ( 4.00 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-gpw-9 (183 of 246) done in 66.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/TMC/regtest_ana_post_proc (211 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/TMC/regtest
TMC_walltime.inp 0.71136711932820296 OK ( 2.25 sec)
TMC_1pot_H2ONH4.inp 0.20328768924022117 OK ( 0.97 sec)
TMC_prot_reorder.inp 4.7761910846989535 OK ( 1.97 sec)
TMC_atom_swap_test.inp 0.84895905876093902 OK ( 0.83 sec)
TMC_PT.inp 0.55029051152245489 OK ( 1.21 sec)
TMC_NPT.inp 4.4183527090890706 OK ( 1.45 sec)
TMC_NPT_2pot.inp 4.7682876287348019 OK ( 1.31 sec)
TMC_NPT_2pot_2.inp 4.7658426157334564 OK ( 1.46 sec)
TMC_NPT_2pot_PT.inp 4.7855708318741730 OK ( 2.67 sec)
TMC_sub_box.inp - OK ( 1.82 sec)
TMC_test_restart_0.inp 0.56475525941138938 OK ( 0.69 sec)
TMC_test_restart_1.inp 0.55218050338752289 OK ( 0.58 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/TMC/regtest (187 of 246) done in 51.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/FE/regtest-1 (212 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-ot-refine-2
h2o_ot_chol_1.inp -17.09532117666932 OK ( 1.83 sec)
h2o_ot_chol_diis_1.inp -17.13847256793131 OK ( 0.93 sec)
h2o_ot_lwdn_1.inp -17.09607220195586 OK ( 0.78 sec)
h2o_ot_lwdn_diis_1.inp -17.13832134599278 OK ( 0.91 sec)
o2_ot_chol_1.inp -31.70785812512161 OK ( 0.77 sec)
o2_ot_chol_diis_1.inp -31.82229826057908 OK ( 1.90 sec)
o2_ot_lwdn_1.inp -31.70373819277021 OK ( 1.17 sec)
o2_ot_lwdn_diis_1.inp -31.81621403028391 OK ( 1.51 sec)
h2o_ot_precond_2.inp -15.99989407894976 OK ( 0.90 sec)
h2o_ot_precond_3.inp -15.99989407894976 OK ( 0.56 sec)
h2o_ot_precond_5.inp -15.99918948158303 OK ( 0.69 sec)
h2o_ot_precond_6.inp -15.99918948158303 OK ( 0.99 sec)
h2o_ot_precond_7.inp -15.97103079410607 OK ( 1.83 sec)
h2o_ot_precond_8.inp -15.97103079410607 OK ( 0.94 sec)
h2o_ot_precond_10.inp -16.03148125381919 OK ( 1.07 sec)
h2o_ot_precond_11.inp -16.03148125381919 OK ( 0.93 sec)
no_ot_precond_2.inp -24.42342773825243 OK ( 1.66 sec)
no_ot_precond_3.inp -24.42342773825243 OK ( 0.74 sec)
no_ot_precond_5.inp -24.52785846603322 OK ( 0.91 sec)
no_ot_precond_6.inp -24.52785846603322 OK ( 1.22 sec)
no_ot_precond_7.inp -24.50843741738434 OK ( 1.61 sec)
no_ot_precond_8.inp -24.50843741738434 OK ( 1.43 sec)
no_ot_precond_10.inp -24.51330398784122 OK ( 1.02 sec)
no_ot_precond_11.inp -24.51330398784122 OK ( 0.79 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-ot-refine-2 (178 of 246) done in 83.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/Fist/regtest-9 (213 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-sym-2
c_17_PtS.inp - OK ( 0.21 sec)
c_17_rutile.inp - OK ( 0.18 sec)
c_17_sCrFe.inp - OK ( 0.36 sec)
c_17_SeTl.inp - OK ( 0.15 sec)
c_17_Si2U3.inp - OK ( 0.15 sec)
c_17_SiU3.inp - OK ( 0.16 sec)
c_17_TCC.inp - OK ( 0.13 sec)
c_17_ThH2.inp - OK ( 0.24 sec)
c_17_V4Zn5.inp - OK ( 0.18 sec)
c_17_zircon.inp - OK ( 0.22 sec)
c_1_AsKSe2.inp - OK ( 0.68 sec)
c_1_FeS2.inp - OK ( 0.59 sec)
c_21_bainite.inp - OK ( 0.21 sec)
c_21_bquartz.inp - OK ( 0.23 sec)
c_21_CrSi2.inp - OK ( 0.28 sec)
c_21_Mg2Ni.inp - OK ( 0.21 sec)
c_22_Al5C3N.inp - OK ( 0.24 sec)
c_22_bgraphite.inp - OK ( 0.24 sec)
c_22_BN.inp - OK ( 0.14 sec)
c_22_moissanite4.inp - OK ( 0.60 sec)
c_22_moissanite6.inp - OK ( 0.38 sec)
c_22_wurzite.inp - OK ( 0.31 sec)
c_23_calcite.inp - OK ( 0.37 sec)
c_23_Fe2P.inp - OK ( 0.34 sec)
c_23_KAgCN2.inp - OK ( 0.65 sec)
c_24_aLa.inp - OK ( 0.25 sec)
c_24_AlB4Mg.inp - OK ( 0.25 sec)
c_24_AlCCr2.inp - OK ( 0.20 sec)
c_24_AlN3Ti4.inp - OK ( 0.91 sec)
c_24_AsTi.inp - OK ( 0.53 sec)
c_24_BNk.inp - OK ( 0.32 sec)
c_24_CaCu5.inp - OK ( 0.50 sec)
c_24_CaIn2.inp - OK ( 0.83 sec)
c_24_CMo.inp - OK ( 0.18 sec)
c_24_CoSn.inp - OK ( 0.20 sec)
c_24_Ctb.inp - OK ( 0.26 sec)
c_24_Cu2Te.inp - OK ( 0.25 sec)
c_24_CuS.inp - OK ( 0.29 sec)
c_24_graphite.inp - OK ( 0.28 sec)
c_24_hcpA3.inp - OK ( 0.66 sec)
c_24_idealo.inp - OK ( 0.20 sec)
c_24_InNi2.inp - OK ( 0.25 sec)
c_24_lavesC14.inp - OK ( 0.44 sec)
c_24_lavesC36.inp - OK ( 0.34 sec)
c_24_Li3N.inp - OK ( 0.13 sec)
c_24_LiBC.inp - OK ( 0.23 sec)
c_24_londsalite.inp - OK ( 0.32 sec)
c_24_MoS2.inp - OK ( 0.56 sec)
c_24_Na3As.inp - OK ( 0.44 sec)
c_24_Ni3Sn.inp - OK ( 0.90 sec)
c_24_NiAs.inp - OK ( 0.46 sec)
c_24_sHex.inp - OK ( 0.30 sec)
c_24_tridymite.inp - OK ( 0.38 sec)
c_24_W2B5.inp - OK ( 1.07 sec)
c_25_AgAuSe.inp - OK ( 0.57 sec)
c_25_AlPS4.inp - OK ( 0.27 sec)
c_25_BaS3.inp - OK ( 0.42 sec)
c_27_aIrV.inp - OK ( 0.46 sec)
c_27_aNp.inp - OK ( 0.75 sec)
c_27_aS.inp - OK ( 0.60 sec)
c_27_aU.inp - OK ( 0.59 sec)
c_27_bP.inp - OK ( 0.20 sec)
c_27_C3Cr7.inp - OK ( 0.50 sec)
c_27_CaCl2.inp - OK ( 0.23 sec)
c_27_CaTiO3.inp - OK ( 0.40 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-sym-2 (152 of 246) done in 149.00 sec
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-sym-4
c_32_austerite.inp - OK ( 0.50 sec)
c_32_B6Cu.inp - OK ( 0.23 sec)
c_32_BaHg11.inp - OK ( 0.36 sec)
c_32_bcc.inp - OK ( 0.14 sec)
c_32_bcristobalite.inp - OK ( 0.42 sec)
c_32_Ca33Ge.inp - OK ( 0.30 sec)
c_32_Ca7Ge.inp - OK ( 0.55 sec)
c_32_causterite.inp - OK ( 0.37 sec)
c_32_cferrite.inp - OK ( 1.32 sec)
c_32_Cr23C6.inp - OK ( 0.89 sec)
c_32_Cr3Si.inp - OK ( 0.35 sec)
c_32_CsCl.inp - OK ( 0.50 sec)
c_32_Cu2Mg.inp - OK ( 0.66 sec)
c_32_Cu3Au.inp - OK ( 0.72 sec)
c_32_diamond.inp - OK ( 0.34 sec)
c_32_F3W3C.inp - OK ( 0.70 sec)
c_32_fcc.inp - OK ( 0.38 sec)
c_32_ferrite.inp - OK ( 0.51 sec)
c_32_fluorite.inp - OK ( 0.41 sec)
c_32_Ga4Ni3.inp - OK ( 0.41 sec)
c_32_hausterite.inp - OK ( 0.43 sec)
c_32_Heusler.inp - OK ( 0.75 sec)
c_32_hferrite16.inp - OK ( 0.48 sec)
c_32_hferrite54.inp - OK ( 0.70 sec)
c_32_La2O3.inp - OK ( 0.38 sec)
c_32_NaCl.inp - OK ( 0.66 sec)
c_32_NbO.inp - OK ( 0.38 sec)
c_32_NiTi2.inp - OK ( 0.56 sec)
c_32_Pt3O4.inp - OK ( 0.34 sec)
c_32_Sb2Tl7.inp - OK ( 1.06 sec)
c_32_Si34.inp - OK ( 0.91 sec)
c_32_Si46.inp - OK ( 0.51 sec)
c_32_spinel.inp - OK ( 1.31 sec)
c_32_UB12.inp - OK ( 0.90 sec)
c_3_Te.inp - OK ( 0.22 sec)
c_4_PbZrO3.inp - OK ( 0.25 sec)
c_5_AgAuTe4.inp - OK ( 0.26 sec)
c_5_AlCl3.inp - OK ( 0.25 sec)
c_5_AsCu3S4.inp - OK ( 0.24 sec)
c_5_aSe.inp - OK ( 0.56 sec)
c_5_AsGa.inp - OK ( 0.56 sec)
c_5_AsK3S4.inp - OK ( 0.27 sec)
c_5_Au5Mn2.inp - OK ( 0.26 sec)
c_5_AuTe2.inp - OK ( 0.45 sec)
c_5_B2Pd5.inp - OK ( 0.50 sec)
c_5_bSe.inp - OK ( 0.23 sec)
c_5_CdTe.inp - OK ( 0.23 sec)
c_5_CeNiC2.inp - OK ( 0.55 sec)
c_5_CuO.inp - OK ( 0.57 sec)
c_5_FeCaSi2O6.inp - OK ( 0.88 sec)
c_5_GeS2.inp - OK ( 0.53 sec)
c_5_HgBr2.inp - OK ( 0.66 sec)
c_5_KClO3.inp - OK ( 0.38 sec)
c_5_NiTi.inp - OK ( 0.95 sec)
c_5_O2.inp - OK ( 0.48 sec)
c_5_P84.inp - OK ( 0.74 sec)
c_5_PdSn2.inp - OK ( 0.20 sec)
c_5_Pu.inp - OK ( 0.49 sec)
c_5_ZrO2.inp - OK ( 0.71 sec)
c_7_AgZn.inp - OK ( 0.52 sec)
c_7_BiI3.inp - OK ( 0.74 sec)
c_7_cubane.inp - OK ( 0.30 sec)
c_7_FeTiO3.inp - OK ( 0.38 sec)
c_7_PdAl.inp - OK ( 0.43 sec)
c_8_AlF3.inp - OK ( 0.17 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-sym-4 (151 of 246) done in 157.00 sec
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-gapw-2
Li-ROKS.inp -7.33891040994163 OK ( 2.77 sec)
NO2-ROKS.inp -203.77833570926944 OK ( 5.39 sec)
C-levelshift.inp -37.44694658478109 OK ( 3.44 sec)
H2-pbe-restart-run.inp -0.60698327541570 OK ( 9.70 sec)
H2-pbe-restart-rerun.inp -0.60698327541576 OK ( 2.45 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-gapw-2 (196 of 246) done in 39.00 sec
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QMMM/xTB/regtest
wdim_scc.inp -5.77017237051011 OK ( 1.54 sec)
wdim_nonscc.inp -5.77017237051011 OK ( 1.42 sec)
wdimmc_scc.inp -5.76659939309740 OK ( 0.77 sec)
wdimmc_nonscc.inp -5.76659939309740 OK ( 1.17 sec)
epc_1.inp -5.77019903377017 OK ( 1.18 sec)
epc_2.inp -5.77017237051011 OK ( 0.62 sec)
epc_3.inp -5.77019903377017 OK ( 0.90 sec)
epc_4.inp -5.77021119370205 OK ( 1.55 sec)
fdeb_1.inp - OK ( 4.45 sec)
fdeb_2.inp - OK ( 4.59 sec)
fdeb_3.inp - OK ( 4.04 sec)
fdeb_4.inp - OK ( 4.09 sec)
fdeb_5.inp - OK ( 4.89 sec)
fdeb_6.inp - OK ( 4.24 sec)
fdeb_7.inp - OK ( 3.81 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QMMM/xTB/regtest (182 of 246) done in 72.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-as (216 of 246)
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/Fist/regtest-11 (215 of 246)
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-ot-refine-3 (214 of 246)
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-rtp-1 (217 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-sym-1
c_10_aB.inp - OK ( 0.29 sec)
c_10_Al3Ni2.inp - OK ( 0.18 sec)
c_10_aSm.inp - OK ( 0.35 sec)
c_10_BaPtSb.inp - OK ( 0.52 sec)
c_10_bB.inp - OK ( 0.95 sec)
c_10_Bi2Te3.inp - OK ( 0.65 sec)
c_10_bO2.inp - OK ( 0.27 sec)
c_10_CaC6.inp - OK ( 0.39 sec)
c_10_caswellsiverite.inp - OK ( 0.32 sec)
c_10_Fe7W6.inp - OK ( 0.34 sec)
c_10_H3Ho.inp - OK ( 0.15 sec)
c_10_hgraphite.inp - OK ( 0.27 sec)
c_10_LiNbO3.inp - OK ( 0.30 sec)
c_10_Mo2B5.inp - OK ( 0.52 sec)
c_10_omega.inp - OK ( 0.14 sec)
c_10_WC.inp - OK ( 0.41 sec)
c_12_Al2CdS4.inp - OK ( 0.55 sec)
c_12_BPO4.inp - OK ( 0.34 sec)
c_13_MoNi4.inp - OK ( 0.27 sec)
c_13_PdS.inp - OK ( 0.47 sec)
c_13_Te4Ti5.inp - OK ( 0.30 sec)
c_14_cristaobalite.inp - OK ( 0.27 sec)
c_14_keatite.inp - OK ( 0.39 sec)
c_14_ST12.inp - OK ( 0.93 sec)
c_15_BaS3.inp - OK ( 0.56 sec)
c_15_chalcopyrite.inp - OK ( 0.35 sec)
c_15_PZT.inp - OK ( 1.12 sec)
c_15_stannite.inp - OK ( 0.96 sec)
c_17_Al2Cu.inp - OK ( 0.28 sec)
c_17_Al3Ti.inp - OK ( 0.24 sec)
c_17_Al3Zr.inp - OK ( 0.25 sec)
c_17_Al4Ba.inp - OK ( 0.33 sec)
c_17_anatase.inp - OK ( 0.16 sec)
c_17_aPa.inp - OK ( 0.54 sec)
c_17_AsCuSiZr.inp - OK ( 0.65 sec)
c_17_AuCu.inp - OK ( 0.13 sec)
c_17_B50.inp - OK ( 0.52 sec)
c_17_bBeO.inp - OK ( 0.42 sec)
c_17_BCT5Si.inp - OK ( 0.34 sec)
c_17_bNp.inp - OK ( 0.20 sec)
c_17_bSn.inp - OK ( 0.28 sec)
c_17_bU.inp - OK ( 0.65 sec)
c_17_Cu2Sb.inp - OK ( 0.34 sec)
c_17_CuTi3.inp - OK ( 0.85 sec)
c_17_Ga2Hf.inp - OK ( 0.65 sec)
c_17_gCuTi.inp - OK ( 0.52 sec)
c_17_HoCoGa5.inp - OK ( 0.34 sec)
c_17_In2S3.inp - OK ( 1.05 sec)
c_17_In.inp - OK ( 0.42 sec)
c_17_Ir3Si.inp - OK ( 0.22 sec)
c_17_Mn12Th.inp - OK ( 0.42 sec)
c_17_Mn3O4.inp - OK ( 0.48 sec)
c_17_MoB.inp - OK ( 0.85 sec)
c_17_MoSi2.inp - OK ( 0.51 sec)
c_17_N2.inp - OK ( 0.56 sec)
c_17_NbNi8.inp - OK ( 0.47 sec)
c_17_NbP.inp - OK ( 0.17 sec)
c_17_PbO.inp - OK ( 0.26 sec)
c_17_PPr4.inp - OK ( 0.34 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-sym-1 (156 of 246) done in 143.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/Fist/regtest-13 (218 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/Fist/regtest-2
H2O-32_ewald.inp -0.611543935804E+00 OK ( 0.65 sec)
H2O-32_PME.inp -0.611544181350E+00 OK ( 1.04 sec)
H2O-32_SPME.inp -0.611545021294E+00 OK ( 0.70 sec)
H2O-32_SPME_avg2.inp -0.605273198468E+00 OK ( 0.23 sec)
H2O-32_SPME_res_1.inp -0.600749554011E+00 OK ( 1.07 sec)
H2O-32_SPME_res_2.inp -0.589934803323E+00 OK ( 0.61 sec)
H2O-32_SPME_res_3.inp -0.595881653299E+00 OK ( 0.32 sec)
H2O-32_SPME_res_4.inp -0.608953026888E+00 OK ( 0.44 sec)
H2O-32_NPT.inp -0.614523994245E+00 OK ( 1.76 sec)
H2O-32_NPT_res_1.inp -0.597314905695E+00 OK ( 0.31 sec)
H2O-32_NPT_res_2.inp -0.588376552563E+00 OK ( 0.79 sec)
H2O-32_NPT_res_3.inp -0.601709162862E+00 OK ( 0.36 sec)
H2O-32_NPT_res_4.inp -0.617383381810E+00 OK ( 0.27 sec)
H2O-32_NPT_res_5.inp -0.614523994245E+00 OK ( 0.77 sec)
water_IPBV.inp -0.774426618721E+01 OK ( 1.56 sec)
water_IPBV_flex.inp -0.642809999464E+01 OK ( 0.70 sec)
sod.inp 0.119421504330E+02 OK ( 0.95 sec)
sod2.inp 0.119421504330E+02 OK ( 0.73 sec)
H2O-32_SPME_fixed.inp -0.624623885392E+00 OK ( 1.29 sec)
H2O-32_SPME_fixed_mol.inp -0.629346529701E+00 OK ( 1.58 sec)
nacl_wat.inp -0.911029622425E+01 OK ( 3.55 sec)
H2O-ST_debug.inp 0.0000019781 OK ( 11.22 sec)
H2O-32_SPME_fixed_clv.inp -0.802202744327E-04 OK ( 1.81 sec)
H2O-32_SPME_fixed_cross_clv.inp -0.452324222648E-02 OK ( 1.15 sec)
H2O_cs_intra_debug.inp 0.00000000 OK ( 8.34 sec)
H2O_cs_intra_debug.inp 0.00000157 OK ( 9.99 sec)
H2O_cs_intra_geo_opt.inp -0.917699614533378 OK ( 1.91 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/Fist/regtest-2 (168 of 246) done in 111.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-nmr-3 (219 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-sym-5
c_8_aquartz.inp - OK ( 0.11 sec)
c_8_Fe2P.inp - OK ( 0.24 sec)
c_8_gSe.inp - OK ( 0.10 sec)
c_8_Ni3S2.inp - OK ( 0.43 sec)
c_9_LiNbO3.inp - OK ( 0.31 sec)
c_9_moissanite.inp - OK ( 0.26 sec)
c_9_NiS.inp - OK ( 0.30 sec)
c_s24_CrCl3.inp - OK ( 0.62 sec)
G_C1.inp - OK ( 0.49 sec)
G_C2h.inp - OK ( 0.23 sec)
G_C2.inp - OK ( 0.23 sec)
G_C2v.inp - OK ( 0.45 sec)
G_C3h.inp - OK ( 0.15 sec)
G_C3.inp - OK ( 0.06 sec)
G_C3v.inp - OK ( 0.12 sec)
G_C4h.inp - OK ( 0.12 sec)
G_C4.inp - OK ( 0.35 sec)
G_C4v.inp - OK ( 0.58 sec)
G_C5h.inp - OK ( 0.36 sec)
G_C5.inp - OK ( 0.27 sec)
G_C5v.inp - OK ( 0.27 sec)
G_C6h.inp - OK ( 0.21 sec)
G_C6.inp - OK ( 0.58 sec)
G_C6v.inp - OK ( 0.20 sec)
G_C7h.inp - OK ( 0.26 sec)
G_C7.inp - OK ( 0.18 sec)
G_C7v.inp - OK ( 1.05 sec)
G_C8h.inp - OK ( 0.69 sec)
G_C8.inp - OK ( 0.18 sec)
G_C8v.inp - OK ( 0.45 sec)
G_Ci.inp - OK ( 0.88 sec)
G_Cinfv.inp - OK ( 0.29 sec)
G_Cs.inp - OK ( 0.26 sec)
G_D2d.inp - OK ( 0.25 sec)
G_D2h.inp - OK ( 0.13 sec)
G_D2.inp - OK ( 0.21 sec)
G_D3d.inp - OK ( 0.49 sec)
G_D3h.inp - OK ( 0.59 sec)
G_D3.inp - OK ( 0.27 sec)
G_D4d.inp - OK ( 0.30 sec)
G_D4h.inp - OK ( 0.41 sec)
G_D4.inp - OK ( 0.18 sec)
G_D5d.inp - OK ( 0.25 sec)
G_D5h.inp - OK ( 0.10 sec)
G_D5.inp - OK ( 0.16 sec)
G_D6d.inp - OK ( 0.79 sec)
G_D6h.inp - OK ( 0.73 sec)
G_D6.inp - OK ( 0.41 sec)
G_D7d.inp - OK ( 0.49 sec)
G_D7h.inp - OK ( 0.59 sec)
G_D7.inp - OK ( 0.61 sec)
G_D8d.inp - OK ( 0.71 sec)
G_D8h.inp - OK ( 0.49 sec)
G_D8.inp - OK ( 0.64 sec)
G_Dinfh.inp - OK ( 0.20 sec)
G_Ih.inp - OK ( 0.43 sec)
G_I.inp - OK ( 0.80 sec)
G_Kh.inp - OK ( 0.55 sec)
G_Oh.inp - OK ( 0.64 sec)
G_O.inp - OK ( 0.25 sec)
G_S4.inp - OK ( 0.33 sec)
G_S6.inp - OK ( 0.23 sec)
G_S8.inp - OK ( 0.14 sec)
G_Td.inp - OK ( 0.11 sec)
G_Th.inp - OK ( 0.60 sec)
G_T.inp - OK ( 0.54 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-sym-5 (154 of 246) done in 151.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/NEB/regtest-2 (220 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QMMM/SE/regtest_2
nh3_g4x6_excl_mm.inp -0.913069017786E+01 OK ( 3.38 sec)
nh3_g4x6_excl_qm.inp -0.913127863162E+01 OK ( 3.06 sec)
water_colv_excl_mm.inp -0.128071776255E+02 OK ( 3.68 sec)
water_colv_excl_qm.inp -0.128078086386E+02 OK ( 2.09 sec)
water_fixd_excl_mm.inp -0.128094856912E+02 OK ( 2.11 sec)
water_fixd_excl_qm.inp -0.128087667071E+02 OK ( 3.20 sec)
water_g3x3_excl_mm.inp -0.128057061878E+02 OK ( 2.48 sec)
water_g3x3_excl_qm.inp -0.128090813557E+02 OK ( 1.91 sec)
Si_tersoff_qmmm.inp -3418.06809308966194 OK ( 7.69 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QMMM/SE/regtest_2 (194 of 246) done in 54.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-cdft-3-1 (221 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-ot-refine
h2o_ot_refine_1.inp -17.15555830622524 OK ( 2.65 sec)
h2o_ot_refine_2.inp -17.09533893326596 OK ( 2.35 sec)
h2o_ot_refine_diis_1.inp -17.16034285285233 OK ( 3.23 sec)
h2o_ot_refine_diis_2.inp -17.13286784413786 OK ( 2.12 sec)
o2_ot_refine_1.inp -31.50322326962441 OK ( 2.90 sec)
o2_ot_refine_2.inp -31.29867256671145 OK ( 2.95 sec)
o2_ot_refine_diis_1.inp -31.68975974949589 OK ( 3.69 sec)
o2_ot_refine_diis_2.inp -31.26277230138734 OK ( 3.22 sec)
ethylene_l1_loc.inp 0.4063601640E+02 OK ( 2.39 sec)
o2_ot_refine_roks.inp -31.23722653728601 OK ( 3.48 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-ot-refine (192 of 246) done in 56.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-mom-1 (222 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-cdft-1
water-noconstraint.inp -17.09249024668712 OK ( 4.66 sec)
water-cdft-1.inp 7.980507208154 OK ( 1.59 sec)
water-cdft-2.inp 7.980507208154 OK ( 2.32 sec)
water-cdft-3.inp 7.980507208154 OK ( 1.23 sec)
water-cdft-4.inp 7.980507208154 OK ( 1.19 sec)
water-cdft-5.inp 7.980507208154 OK ( 1.75 sec)
water-cdft-6.inp 7.980507208154 OK ( 1.53 sec)
water-cdft-9.inp 9.993315307080 OK ( 9.87 sec)
water-cdft-7.inp 7.895327942825 OK ( 1.79 sec)
water-cdft-8.inp 7.980463707323 OK ( 1.48 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-cdft-1 (193 of 246) done in 58.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/NEB/regtest-1 (223 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-elpa-qr
si128-elpa.inp 0.24150048520094 OK ( 6.01 sec)
si128-elpa-qr.inp 0.24150048520094 OK ( 5.14 sec)
si128-elpa-qr-unsafe.inp 0.24150048520094 OK ( 6.27 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-elpa-qr (207 of 246) done in 24.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-pao-3 (224 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-md-lgvregion
langevin_regions-1.inp -34.28350376127468 OK ( 3.36 sec)
langevin_regions-2.inp -34.29677997265435 OK ( 3.35 sec)
langevin_regions-3.inp -34.28350376127468 OK ( 2.79 sec)
langevin_regions-4.inp -34.28727275621165 OK ( 3.52 sec)
langevin_regions-5.inp -34.36743837328399 OK ( 4.46 sec)
langevin_regions-6.inp -34.36335765695711 OK ( 3.71 sec)
langevin_regions-7.inp -34.37404052082773 OK ( 5.02 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-md-lgvregion (198 of 246) done in 47.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/optimize_input/regtest-1 (225 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-almo-eda
almo-eda-x.inp -85.963743073641226 OK ( 30.20 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-almo-eda (202 of 246) done in 32.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-spin-spin-1 (226 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-all-electron
H2O-xrd.inp -9.9999991403 OK ( 4.64 sec)
H2O-rhotot-cube.inp -9.9999990366 OK ( 3.92 sec)
NO2-rhotot-cube.inp -1.0000002244 OK ( 8.67 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-all-electron (208 of 246) done in 25.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-properties/resp (227 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-epr-2
NO2-EPR-1.inp -0.344563E-02 OK ( 12.49 sec)
NO2-EPR-2.inp -0.252817E-02 OK ( 4.71 sec)
NO2-EPR-3.inp -0.358602E-02 OK ( 7.00 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-epr-2 (205 of 246) done in 33.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-nmr-2 (228 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/SE/regtest-3-3
wfn_ex1.inp -636.12635377880838 OK ( 4.36 sec)
wfn_ex2.inp -636.12635360967317 OK ( 4.31 sec)
wfn_ex3.inp -636.12635356502778 OK ( 3.28 sec)
wfn_ex4.inp -636.12635359100148 OK ( 3.96 sec)
H2O-4.inp -636.04298707893224 OK ( 5.50 sec)
LiH.inp 1.045281E+01 OK ( 2.56 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/SE/regtest-3-3 (204 of 246) done in 37.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/SE/regtest-3-1 (229 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/FE/regtest-1
Solv_alch_chng.inp -0.736767743388E+01 OK ( 4.55 sec)
Solv_alch_chng_dist.inp -0.736767743388E+01 OK ( 6.01 sec)
Solv_alch_chng_simpl.inp -0.736767743388E+01 OK ( 6.19 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/FE/regtest-1 (212 of 246) done in 23.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/Fist/regtest-field (230 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/Fist/regtest-8
G87.inp -0.145433971013E+01 OK ( 4.69 sec)
G87_2.inp -0.145433971013E+01 OK ( 4.47 sec)
G96.inp -0.136974966200E+01 OK ( 3.80 sec)
G96_ei_scale.inp -0.145768067252E+01 OK ( 3.74 sec)
water.inp -0.217671791224E-04 OK ( 2.90 sec)
water_vel.inp 0.326955141886E-03 OK ( 2.49 sec)
water_2.inp 0.210987116850E-02 OK ( 3.22 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/Fist/regtest-8 (200 of 246) done in 44.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/FE/regtest-3 (231 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-as
h2o.inp -17.12434837099558 OK ( 4.27 sec)
be.inp -14.49107600944465 OK ( 11.11 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-as (216 of 246) done in 21.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-optbas (232 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-hybrid-1
H2O-hybrid-bhandh.inp -75.90482120088575 OK ( 3.94 sec)
H2O-hybrid-bhandhlyp.inp -76.33558053104157 OK ( 4.97 sec)
H2O-hybrid-pbe0.inp -76.31995335312666 OK ( 4.94 sec)
H2O-hybrid-b3lyp.inp -76.37338940401854 OK ( 5.68 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-hybrid-1 (209 of 246) done in 29.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-elpa (233 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/optimize_input/regtest-1
argon-ref.inp - OK ( 0.75 sec)
driver.inp 0.1072347063760515E+03 OK ( 1.73 sec)
driver-restart.inp 0.1076965059321589E+03 OK ( 2.07 sec)
driver-stride.inp 0.1072343388958498E+03 OK ( 1.33 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/optimize_input/regtest-1 (225 of 246) done in 19.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-linearscaling (234 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-elpa
H2O-6.inp -17.14603641576939 OK ( 2.32 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-elpa (233 of 246) done in 7.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/SWARM/regtest-glbopt-1 (235 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QMMM/QS/regtest-2-erf
H2O-qmmm-gauss-14-geep-2.inp -12.90417644796692 OK ( 1.47 sec)
H2O-qmmm-gauss-14-geep-3.inp -12.90712061196071 OK ( 1.70 sec)
H2O-qmmm-gauss-14-geep-4.inp -12.90733560862246 OK ( 0.77 sec)
H2O-qmmm-gauss-14-geep-5.inp -12.92642686633923 OK ( 1.21 sec)
H2O-qmmm-gauss-14-geep-6.inp -12.92230602230406 OK ( 2.15 sec)
H2O-qmmm-gauss-14-geep-7.inp -12.91849696653664 OK ( 1.39 sec)
H2O-qmmm-gauss-14-geep-8.inp -12.91621682584684 OK ( 1.90 sec)
H2O-qmmm-gauss-14-geep-9.inp -12.91437166178599 OK ( 0.97 sec)
H2O-qmmm-gauss-14-geep-10.inp -12.91328069126081 OK ( 1.13 sec)
H2O-qmmm-gauss-14-geep-11.inp -12.91297474165067 OK ( 0.63 sec)
H2O-qmmm-gauss-14-geep-12.inp -12.91332340555361 OK ( 1.23 sec)
H2O-qmmm-gauss-14-geep-13.inp -12.91325023093563 OK ( 1.20 sec)
H2O-qmmm-gauss-14-geep-14.inp -12.91299456139047 OK ( 0.81 sec)
H2O-qmmm-gauss-14-geep-15.inp -12.91325018773841 OK ( 1.25 sec)
H2O-qmmm-gauss-14-geep-16.inp -12.91325925146546 OK ( 2.60 sec)
H2O-qmmm-gauss-14-geep-17.inp -12.91336718382167 OK ( 2.57 sec)
H2O-qmmm-gauss-14-geep-18.inp -12.91336753631510 OK ( 2.37 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QMMM/QS/regtest-2-erf (197 of 246) done in 70.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/TAMC/regtest (236 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/TMC/regtest_ana_post_proc
TMC_ana_create_traj_without_ana.inp - OK ( 4.56 sec)
TMC_ana_density.inp 0.13965929400215982 OK ( 1.04 sec)
TMC_ana_G_R.inp 5.1211942058198472E-003 OK ( 0.38 sec)
TMC_ana_dip_cl.inp 0.24431502075681544 OK ( 0.29 sec)
TMC_ana_deviation.inp 0.76812571375286065 OK ( 0.34 sec)
TMC_ana_all.inp 0.76812571375286065 OK ( 3.80 sec)
TMC_ana_extend_trajectory.inp - OK ( 4.07 sec)
TMC_ana_restart.inp 0.75766069922260437 OK ( 3.59 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/TMC/regtest_ana_post_proc (211 of 246) done in 39.00 sec
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/FARMING/regtest-1
farming-1.inp - OK ( 1.50 sec)
farming-2.inp - OK ( 1.54 sec)
farming-3.inp - OK ( 0.82 sec)
farming-4.inp - OK ( 2.02 sec)
farming-5.inp - OK ( 1.79 sec)
farming-6.inp - OK ( 1.09 sec)
farming-7.inp - OK ( 2.73 sec)
farming-8.inp - OK ( 3.04 sec)
farming-9.inp - OK ( 0.94 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/FARMING/regtest-1 (210 of 246) done in 40.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS (237 of 246)
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/NEB/regtest-3 (238 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-nmr-3
ch2o-nmr-nics-1.inp 0.189644E+04 OK ( 7.33 sec)
h2o-nmr-nics-1.inp 0.624978E+02 OK ( 6.81 sec)
no-gapw-nics.inp 0.165144E+05 OK ( 5.38 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-nmr-3 (219 of 246) done in 33.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-lsroks (239 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-nmr-2
He_nmr_full.inp 0.198893E+03 OK ( 8.79 sec)
he2_bug_disp.inp 0.144732E+03 OK ( 3.28 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-nmr-2 (228 of 246) done in 22.00 sec
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/Fist/regtest-field
efield.inp - OK ( 0.84 sec)
dfield.inp - OK ( 0.85 sec)
efield_md.inp 0.374760458659E-02 OK ( 4.51 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/Fist/regtest-field (230 of 246) done in 18.00 sec
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/FE/regtest-3
Solv_alch_chng.inp -0.729721409708E+01 OK ( 4.58 sec)
Solv_alch_chng_res.inp -0.714137181196E+01 OK ( 3.75 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/FE/regtest-3 (231 of 246) done in 17.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QMMM/QS/regtest-lrigpw (240 of 246)
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/FE/regtest-2 (241 of 246)
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-fftw (242 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/Fist/regtest-10
ar3_angvel_zero_000.inp -0.189300330270E-03 OK ( 1.50 sec)
ar3_angvel_zero_001.inp -0.281894421237E-03 OK ( 1.29 sec)
ar3_angvel_zero_002.inp -0.187969911467E-03 OK ( 1.06 sec)
water_2_angvel_zero_000.inp 0.419276310080E-02 OK ( 1.24 sec)
water_2_angvel_zero_001.inp 0.434526284501E-02 OK ( 1.26 sec)
water_2_angvel_zero_002.inp 0.654998307196E-03 OK ( 0.51 sec)
nh3-meta-0.inp 0.110355972496E+00 OK ( 2.02 sec)
nh3-meta-1.inp 0.239548069118E-01 OK ( 2.93 sec)
nh3-meta-2.inp 0.646119453308E-02 OK ( 2.79 sec)
nh3-meta-3.inp 0.256487807803E-02 OK ( 1.83 sec)
nh3-meta-4.inp 0.152944525815E-01 OK ( 2.77 sec)
c60_pl_pl_angl1_restr.inp -0.148068455776E+02 OK ( 4.76 sec)
c60_pl_pl_angl2_restr.inp -0.147676373113E+02 OK ( 3.34 sec)
c60_meta_lagr.inp -0.146982914564E+02 OK ( 1.77 sec)
2gly_mtd_rp_dp_rmsd.inp -0.286918916536E+00 OK ( 2.52 sec)
2gly_mtd_rprmsd.inp -0.283975150003E+00 OK ( 2.78 sec)
2gly_mtd_dprmsd.inp -0.287254064957E+00 OK ( 2.41 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/Fist/regtest-10 (191 of 246) done in 86.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/ATOM/regtest-libxc (243 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-pao-3
He_ref.inp -2.889334869153457 OK ( 2.02 sec)
He_pao_initguess_exp.inp -2.888972913350901 OK ( 2.07 sec)
He_pao_initguess_fock.inp -2.888972913350901 OK ( 2.29 sec)
He_pao_initguess_rotinv.inp -2.888972913350901 OK ( 2.13 sec)
He_pao_initguess_gth.inp -2.888972913350901 OK ( 2.34 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-pao-3 (224 of 246) done in 29.00 sec
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/NEB/regtest-1
2gly_B-NEB.inp -0.25722568775381 OK ( 2.99 sec)
2gly_CI-NEB.inp -0.18925537289823 OK ( 4.17 sec)
2gly_EB-NEB.inp 49.32408422891191 OK ( 4.40 sec)
2gly_IT-NEB.inp 0.38518828458721 OK ( 3.26 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/NEB/regtest-1 (223 of 246) done in 29.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-sto (244 of 246)
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-ri-laplace-mp2-cubic (245 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-optbas
H2O-ref.inp -17.02896604845321 OK ( 2.85 sec)
opt-1.inp -.46916008E+03 OK ( 7.08 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-optbas (232 of 246) done in 20.00 sec
Starting regression tests in /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-dm-ls-scf-4 (246 of 246)
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-cdft-2
HeH-noconstraint.inp -3.01067446615057 OK ( 5.05 sec)
He+-noconstraint.inp -2.05007934458371 OK ( 1.52 sec)
H-noconstraint.inp -0.45734465780295 OK ( 1.68 sec)
HeH-cdft-1.inp 1.200733561962 OK ( 0.98 sec)
HeH-cdft-2.inp 1.599542796625 OK ( 1.28 sec)
HeH-cdft-3.inp 1.415849431284 OK ( 0.80 sec)
HeH-cdft-4.inp 1.707100731286 OK ( 2.03 sec)
HeH-cdft-9.inp 0.000000000000 OK ( 1.11 sec)
HeH-cdft-5.inp 0.1451730893004 OK ( 2.19 sec)
HeH-cdft-6.inp 0.1451730893004 OK ( 2.94 sec)
HeH-cdft-7.inp 0.1451730893004 OK ( 2.64 sec)
HeH-cdft-8.inp 1.415849431284 OK ( 1.83 sec)
HeH-cdft-10.inp -0.000000000000 OK ( 2.36 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-cdft-2 (201 of 246) done in 64.00 sec
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-cdft-3-1
HeH-noconstraint.inp -3.01067446615057 OK ( 3.26 sec)
HeH-cdft-state-1.inp 0.048406444550 OK ( 5.64 sec)
HeH-cdft-state-2-reversed.inp -1.819391902440 OK ( 7.04 sec)
HeH-mixed-cdft-reversed-1.inp 616.641603574600 OK ( 2.79 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-cdft-3-1 (221 of 246) done in 35.00 sec
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QMMM/QS/regtest-2-swave
H2O-qmmm-gauss-14-geep-2.inp -12.90734521130708 OK ( 1.44 sec)
H2O-qmmm-gauss-14-geep-3.inp -12.91283408329912 OK ( 1.00 sec)
H2O-qmmm-gauss-14-geep-4.inp -12.91058208430419 OK ( 1.28 sec)
H2O-qmmm-gauss-14-geep-5.inp -12.94682754743679 OK ( 2.32 sec)
H2O-qmmm-gauss-14-geep-6.inp -12.92452860733718 OK ( 1.71 sec)
H2O-qmmm-gauss-14-geep-7.inp -12.92123918724425 OK ( 1.17 sec)
H2O-qmmm-gauss-14-geep-8.inp -12.91960951301942 OK ( 1.00 sec)
H2O-qmmm-gauss-14-geep-9.inp -12.91867786991167 OK ( 1.02 sec)
H2O-qmmm-gauss-14-geep-10.inp -12.91834967974590 OK ( 0.57 sec)
H2O-qmmm-gauss-14-geep-11.inp -12.91820135888606 OK ( 1.72 sec)
H2O-qmmm-gauss-14-geep-12.inp -12.91847144760651 OK ( 1.92 sec)
H2O-qmmm-gauss-14-geep-13.inp -12.91841635717048 OK ( 0.98 sec)
H2O-qmmm-gauss-14-geep-14.inp -12.91812153532482 OK ( 1.73 sec)
H2O-qmmm-gauss-14-geep-15.inp -12.91839103491836 OK ( 2.12 sec)
H2O-qmmm-gauss-14-geep-16.inp -12.91855954617378 OK ( 2.05 sec)
H2O-qmmm-gauss-14-geep-17.inp -12.91861259602524 OK ( 2.68 sec)
H2O-qmmm-gauss-14-geep-18.inp -12.91839462799581 OK ( 2.50 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QMMM/QS/regtest-2-swave (199 of 246) done in 73.00 sec
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-rtp-1
H2plus-rtp.inp -0.52809706564988 OK ( 4.87 sec)
H2plus-rtp-1.inp -0.52809706564988 OK ( 1.55 sec)
H2-rtp.inp -0.90223968349591 OK ( 3.49 sec)
H2-emd.inp -0.902240019418E+00 OK ( 3.50 sec)
H2plus-emd-1.inp -0.650541653984E+00 OK ( 3.34 sec)
H2plus-emd.inp -0.640455127882E+00 OK ( 5.25 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-rtp-1 (217 of 246) done in 41.00 sec
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/ATOM/regtest-libxc
C_tpss_libxc.inp -37.642908568791 OK ( 0.92 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/ATOM/regtest-libxc (243 of 246) done in 7.00 sec
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/Fist/regtest-13
pc-222.inp -0.105177118522E+02 OK ( 7.66 sec)
check_ex_14.inp 0.005020140884419 OK ( 0.38 sec)
test_ex_14.inp 0.005020140884419 OK ( 0.58 sec)
si_muc_cell_opt.inp -2.7222286209 OK ( 0.71 sec)
H2O2_auto_excl.inp 1.344430914415782 OK ( 0.35 sec)
H2O2_topo_excl.inp 1.351188670996930 OK ( 0.55 sec)
SF6_auto_excl.inp 0.036554090374405 OK ( 0.45 sec)
SF6_topo_excl.inp 0.050504879801888 OK ( 0.47 sec)
Pt_1H2O_eam_tersoff.inp -0.323317211983553 OK ( 0.09 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/Fist/regtest-13 (218 of 246) done in 42.00 sec
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/Fist/regtest-14
argon-nve.inp -0.174623742212E+00 OK ( 5.43 sec)
argon-nose.inp -0.169562375558E+00 OK ( 4.76 sec)
argon-csvr.inp -0.170032262039E+00 OK ( 5.56 sec)
argon-gle.inp -0.178882251343E+00 OK ( 4.08 sec)
argon-gle_r.inp -0.170320310331E+00 OK ( 5.68 sec)
water_mm3.inp 0.003534941656640 OK ( 0.41 sec)
lamol.inp 0.734695738723E+00 OK ( 4.39 sec)
imp_test_11.inp 0.804574647188983 OK ( 0.07 sec)
imp_test_12.inp 0.804574647188983 OK ( 0.25 sec)
imp_test_21.inp 0.804574647188983 OK ( 0.38 sec)
imp_test_22.inp 0.804574647188983 OK ( 0.36 sec)
opbend_test.inp 3.691532536434223 OK ( 0.19 sec)
11_exvdw_12_exei.inp 1.750198649929873 OK ( 0.24 sec)
11_exvdw_11_exei.inp -3.230293212724743 OK ( 0.38 sec)
12_exvdw_12_exei.inp 1.313453412771051 OK ( 0.83 sec)
12_exvdw_12_exei_list_1.inp -3.667038449883563 OK ( 0.54 sec)
12_exvdw_12_exei_list_1_check.inp -3.667038449883563 OK ( 0.67 sec)
12_exvdw_12_exei_list_2.inp 1.750198649929873 OK ( 0.59 sec)
12_exvdw_12_exei_list_2_c.inp 1.750198649929873 OK ( 0.61 sec)
12_exvdw_12_exei_list_empty.inp -3.230293212724743 OK ( 0.65 sec)
H2O-1-fues.inp 0.015367750775911 OK ( 0.50 sec)
ignore.inp -0.911636536623E-06 OK ( 0.18 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/Fist/regtest-14 (190 of 246) done in 94.00 sec
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/SE/regtest-3-1
H2O-MNDO-2.inp -351.42145109555821 OK ( 1.42 sec)
H-0.inp -0.319258384771667 OK ( 1.24 sec)
H2-0.inp -0.993280881213762 OK ( 1.34 sec)
H2.inp -0.037305167769230 OK ( 1.24 sec)
H2O-MNDO.inp -12.913048351744973 OK ( 1.13 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/SE/regtest-3-1 (229 of 246) done in 27.00 sec
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-fftw
H2-big-1.inp -28.149134409271159 OK ( 2.68 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-fftw (242 of 246) done in 8.00 sec
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/FE/regtest-2
Solv_alch_chng.inp -0.732003926645E+01 OK ( 3.32 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/FE/regtest-2 (241 of 246) done in 9.00 sec
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/NEB/regtest-3
2gly_IT-NEB.inp -0.25218198664240 OK ( 2.67 sec)
2gly_IT-NEB-res.inp 0.38518828458721 OK ( 1.29 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/NEB/regtest-3 (238 of 246) done in 12.00 sec
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-linearscaling
test-shrt.inp - OK ( 2.72 sec)
w3-filter.inp -51.14051793380920 OK ( 2.94 sec)
w3-filter-2.inp -78.30555080270770 OK ( 0.47 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-linearscaling (234 of 246) done in 16.00 sec
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/Fist/regtest-1-1
Si_1000.inp -0.170183162315E+03 OK ( 0.79 sec)
pot_input.inp 0.427871243040E-01 OK ( 0.81 sec)
pot_bond.inp 0.183201063777E-01 OK ( 0.66 sec)
pot_bend.inp 0.639901811696E-02 OK ( 0.63 sec)
pot_ub.inp 0.295925973407E-02 OK ( 0.42 sec)
pot_tor.inp 0.118778830725E-01 OK ( 1.00 sec)
pot_onfo.inp -0.135101556757E-04 OK ( 0.51 sec)
pot_onfo_elec.inp -0.135101556757E-04 OK ( 0.34 sec)
gmax.inp -0.108299222629E+01 OK ( 0.44 sec)
argon_wildcard.inp -0.209634929499E+00 OK ( 0.60 sec)
argon_muc.inp -0.417066334171E+00 OK ( 6.77 sec)
argon_muc-r.inp -0.419092358902E+00 OK ( 5.18 sec)
argon.inp -0.211229963864E+00 OK ( 3.61 sec)
argon_npt.inp -0.205974024480E+00 OK ( 2.55 sec)
water_1.inp 0.374760458659E-02 OK ( 4.63 sec)
water_1_res_1.inp 0.280676726224E-02 OK ( 1.25 sec)
water_1_res_2.inp 0.906352439916E-02 OK ( 1.53 sec)
water_1_res_3.inp 0.801094550498E-02 OK ( 1.20 sec)
water_2.inp 0.268336530288E-02 OK ( 4.07 sec)
water_2_rescaleF.inp 0.938701018854E+00 OK ( 1.77 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/Fist/regtest-1-1 (188 of 246) done in 97.00 sec
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-properties/resp
CH3OH_nonperiodic.inp 4.418290 OK ( 2.82 sec)
CH3OH_periodic.inp 2.456029 OK ( 2.10 sec)
graphite.inp -1.073313 OK ( 3.29 sec)
CH3OH_periodic_repeat.inp -4.871712 OK ( 2.62 sec)
graphite_REPEAT.inp 0.006058 OK ( 1.56 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-properties/resp (227 of 246) done in 32.00 sec
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-spin-spin-1
ch4-gapw-issc-1.inp - OK ( 2.65 sec)
ch4-gapw-issc-2.inp 0.1124132863258223E+01 OK ( 2.90 sec)
no-gapw-issc-1.inp 0.2411285287378556E+03 OK ( 4.28 sec)
nh3-issc-op-1.inp 0.1840828423510557E+02 OK ( 2.26 sec)
ch4-gapw-issc-pso-1.inp 0.386542E+01 OK ( 2.50 sec)
he-polar-1.inp 0.136258E+02 OK ( 0.64 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-spin-spin-1 (226 of 246) done in 34.00 sec
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/Fist/regtest-9
H2O-32_NVT_CSVR_globF.inp -0.594494369558E+00 OK ( 1.01 sec)
H2O-32_NVT_CSVR_glob.inp -0.606158760439E+00 OK ( 0.56 sec)
H2O-32_NVT_CSVR_globR.inp -0.594494370364E+00 OK ( 0.87 sec)
H2O-32_NVT_CSVR_massF.inp -0.403115665698E+00 OK ( 1.57 sec)
H2O-32_NVT_CSVR_mass.inp -0.441280362084E+00 OK ( 0.82 sec)
H2O-32_NVT_CSVR_massR.inp -0.403115665698E+00 OK ( 0.74 sec)
H2O-32_NVT_CSVR_molF.inp -0.606477300601E+00 OK ( 1.93 sec)
H2O-32_NVT_CSVR_mol.inp -0.608903932690E+00 OK ( 1.70 sec)
H2O-32_NVT_CSVR_molR.inp -0.606477301121E+00 OK ( 1.28 sec)
H2O-32_NPT_CVSR.inp -0.599486060226E+00 OK ( 1.86 sec)
H2O-32_NPT_CVSR_R.inp -0.603458129778E+00 OK ( 1.46 sec)
H2O-32_NPT_CVSR_NOSE.inp -0.598703932963E+00 OK ( 0.52 sec)
H2O-32_NPT_CVSR_NOSE_R.inp -0.609158139561E+00 OK ( 0.34 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/Fist/regtest-9 (213 of 246) done in 48.00 sec
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/TAMC/regtest
dimer.inp -31.336010781436745 OK ( 8.57 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/TAMC/regtest (236 of 246) done in 14.00 sec
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-lsroks
O2.inp -31.43642997434291 OK ( 5.40 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-lsroks (239 of 246) done in 11.00 sec
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/Fist/regtest-gauss
gsscs-gsscs.inp -0.157193249321371 OK ( 0.16 sec)
gss-gsscs.inp -0.178953914220066 OK ( 0.46 sec)
gss-gss.inp -0.141427140569007 OK ( 0.20 sec)
gss-pntcs.inp -0.166636417376163 OK ( 0.39 sec)
pntcs-gsscs.inp -0.206348926910702 OK ( 0.18 sec)
pntcs-pntcs.inp -0.202570939121215 OK ( 0.13 sec)
pnt-gsscs.inp -0.213789292944910 OK ( 0.16 sec)
pnt-gss.inp -0.191065289715061 OK ( 0.36 sec)
pnt-pntcs.inp -0.206857725628395 OK ( 0.14 sec)
pnt-pnt.inp -0.205901899421172 OK ( 0.16 sec)
gcd.gcd.inp -0.237489897094127 OK ( 0.25 sec)
gcd.pcd.inp -0.210803365501400 OK ( 0.17 sec)
gc_.gcd.inp -0.195304427242750 OK ( 0.18 sec)
gc_.gq_.inp -0.240496263356152 OK ( 0.17 sec)
gc_.pcd.inp -0.186788602367862 OK ( 0.21 sec)
g_d.g_d.inp 0.002890736790409 OK ( 0.60 sec)
g_d.p_d.inp 0.001676117356686 OK ( 0.43 sec)
pcd.gcd.inp -0.210803365501400 OK ( 0.45 sec)
pcd.pcd.inp -0.247802765044786 OK ( 0.65 sec)
pc_.gcd.inp -0.186788602367862 OK ( 0.55 sec)
pc_.gq_.inp -0.212546527552354 OK ( 0.60 sec)
pc_.pcd.inp -0.190337985083343 OK ( 0.05 sec)
pc_.pq_.inp -0.251871329336476 OK ( 0.03 sec)
p_d.g_d.inp 0.001676117356686 OK ( 0.04 sec)
p_d.p_d.inp 0.003912081049702 OK ( 0.02 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/Fist/regtest-gauss (203 of 246) done in 66.00 sec
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/SWARM/regtest-glbopt-1
LJ10_minhop_1.inp -0.26595092E-01 OK ( 1.22 sec)
LJ10_minhop_2.inp -0.28422123E-01 OK ( 1.06 sec)
LJ10_mincrawl_1.inp -0.28422134E-01 OK ( 2.04 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/SWARM/regtest-glbopt-1 (235 of 246) done in 17.00 sec
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-mom-1
h2o_pbe_gs.inp -17.22362524416963 OK ( 1.72 sec)
h2o_pbe_mom_s1.inp -16.95846444424902 OK ( 2.96 sec)
h2o_pbe_mom_s2.inp -16.85959056542187 OK ( 2.64 sec)
h2o_pbe_mom_s3.inp -16.81975343064440 OK ( 2.67 sec)
h2o_pbe_t1.inp -16.96729857609426 OK ( 3.64 sec)
h2o_pbe_mom_t2.inp -16.87080862223539 OK ( 2.19 sec)
h2o_pbe_mom_t3.inp -16.82720533369756 OK ( 1.12 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-mom-1 (222 of 246) done in 38.00 sec
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QMMM/QS/regtest-lrigpw
C11H24-qmmm-gauss-0-lrigpw.inp -28.00745026096013 OK ( 4.92 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QMMM/QS/regtest-lrigpw (240 of 246) done in 10.00 sec
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/NEB/regtest-2
2gly_DIIS-OEP-NEB.inp -1.27851383605283 OK ( 2.00 sec)
2gly_DIIS-NEB.inp -2.62726002521105 OK ( 5.69 sec)
2gly_DIIS-SD-NEB.inp -0.92697352450699 OK ( 3.99 sec)
2gly_DIIS-SD-2.inp -1.06490776066242 OK ( 4.77 sec)
2gly_DIIS-DNEB.inp -1.91989337360672 OK ( 3.79 sec)
2gly_DIIS-SM.inp 1.75820641299297 OK ( 1.90 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/NEB/regtest-2 (220 of 246) done in 41.00 sec
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/Fist/regtest-11
H2O-32_NVT_CSVR_gen1.inp -0.609208076083E+00 OK ( 1.06 sec)
H2O-32_NVT_CSVR_gen2.inp -0.532133592588E+00 OK ( 0.76 sec)
H2O-32_NVT_CSVR_gen3.inp -0.500113893497E+00 OK ( 0.38 sec)
H2O-32_NVT_NOSE_gen_noCNS0.inp -0.492823650978E+00 OK ( 0.78 sec)
H2O-32_NVT_CSVR_gen_noCNS1.inp -0.509272888286E+00 OK ( 1.79 sec)
H2O-32_NVT_CSVR_gen_noCNS1_R.inp -0.458244617541E+00 OK ( 0.97 sec)
H2O-32_NVT_CSVR_gen_noCNS2.inp -0.505086327342E+00 OK ( 1.27 sec)
H2O-32_NVT_CSVR_gen_noCNS2_R.inp -0.448996689945E+00 OK ( 1.24 sec)
H2O-32_NVT_NOSE_gen_noCNS1.inp -0.495791635301E+00 OK ( 1.54 sec)
H2O-32_NVT_NOSE_gen_noCNS1_R.inp -0.494111874054E+00 OK ( 1.01 sec)
H2O-32_NVT_NOSE_gen_noCNS2.inp -0.484511068410E+00 OK ( 0.52 sec)
H2O-32_NVT_NOSE_gen_noCNS2_R.inp -0.470407397710E+00 OK ( 0.31 sec)
H2O-32_NVT_CSVR_gen_noCNS3.inp -0.505086327342E+00 OK ( 0.28 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/Fist/regtest-11 (215 of 246) done in 46.00 sec
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-ot-refine-3
h2o_ot_lwdn_on_the_fly_l1.inp -17.13045715681654 OK ( 1.53 sec)
h2o_ot_poly_on_the_fly_l1.inp -17.13045715681653 OK ( 1.67 sec)
o2_ot_lwdn_on_the_fly_l1.inp -31.70815200231912 OK ( 1.60 sec)
o2_ot_poly_on_the_fly_l1.inp -31.70815200231912 OK ( 3.34 sec)
h2o_ot_refine_3.inp -17.08884672062651 OK ( 1.50 sec)
h2o_ot_refine_4.inp -17.11857283462034 OK ( 1.89 sec)
o2_ot_refine_3.inp -31.60858514412410 OK ( 2.19 sec)
o2_ot_refine_4.inp -31.58768162894825 OK ( 2.18 sec)
h2o_ot_precond_1.inp -16.05766867320427 OK ( 0.33 sec)
h2o_ot_precond_2.inp -16.06790080245653 OK ( 0.27 sec)
h2o_ot_precond_3.inp -16.02559849773783 OK ( 0.22 sec)
h2o_ot_precond_4.inp -15.85782186381700 OK ( 0.18 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-ot-refine-3 (214 of 246) done in 46.00 sec
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/Fist/regtest-15
metadyn1.inp -0.465672945738E-02 OK ( 1.05 sec)
metadyn2.inp -0.146726946152E-02 OK ( 1.44 sec)
metadyn3.inp -0.465541396806E-02 OK ( 0.76 sec)
metadyn4.inp -0.466434098306E-02 OK ( 1.62 sec)
metadyn5.inp 0.260815657919E-02 OK ( 0.87 sec)
metadyn6.inp -0.190599068492E-03 OK ( 0.97 sec)
metadyn7.inp -0.339349055640E-03 OK ( 2.58 sec)
metadyn8.inp 0.980940093151E-02 OK ( 1.11 sec)
fixed_points.inp 17.200199874623529 OK ( 0.27 sec)
mtd_test0.inp -0.752844452880E-02 OK ( 19.96 sec)
mtd_test0_hill.inp -0.827793953457E-02 OK ( 22.97 sec)
mtd_test0_cuthill.inp -0.876148635026E-02 OK ( 25.75 sec)
mtd_test0_hillslow.inp -0.975271933342E-02 OK ( 19.18 sec)
mtd_test0_cuthillslow.inp -0.980794744893E-02 OK ( 27.80 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/Fist/regtest-15 (163 of 246) done in 160.00 sec
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS
C.inp -5.33863059845551 OK ( 9.74 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS (237 of 246) done in 15.00 sec
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-ot-1-vib
H2O-VIB-MS-INT-1.inp 0.009948 OK ( 3.18 sec)
H2O-VIB-MS-INT-2.inp 0.009948 OK ( 2.64 sec)
vib-mixed.inp 2160.694012 OK ( 8.01 sec)
dip-mixed.inp -17.248506334900579 OK ( 2.76 sec)
vib-int-mixed.inp 2284.491113 OK ( 35.56 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-ot-1-vib (206 of 246) done in 65.00 sec
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-sto
H2O_t1.inp -75.65968909946234 OK ( 5.22 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-sto (244 of 246) done in 10.00 sec
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-rpa-cubic-scaling
Cubic_RPA_H2O_standard.inp -17.160043265155213 OK ( 7.29 sec)
Cubic_RPA_H2O_check_filtering.inp -17.160043265154183 OK ( 10.95 sec)
Cubic_RPA_H2O_check_group_sizes.inp -17.157441957459174 OK ( 9.59 sec)
Cubic_RPA_2x_H2_check_filtering.inp -2.119159935990807 OK ( 6.37 sec)
Cubic_RPA_CH3.inp -7.415768771743435 OK ( 17.48 sec)
Cubic_RPA_check_PAOs.inp -17.146990653519129 OK ( 7.58 sec)
Cubic_RPA_H2O_standard_svd.inp -17.160037461527981 OK ( 8.33 sec)
Cubic_RPA_H2O_trunc.inp -17.160104846594415 OK ( 10.98 sec)
RPA_kpoints_H2O.inp -17.384611910789204 OK ( 32.33 sec)
RPA_kpoints_H2O_non_zero_group_sizes.inp -17.384611923796580 OK ( 48.89 sec)
RPA_kpoints_from_Gamma_H2O.inp -17.384614981816501 OK ( 11.61 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-rpa-cubic-scaling (157 of 246) done in 197.00 sec
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-dm-ls-scf-4
H2O-dft-ls-DEFAULTS.inp -17.031737705902110 OK ( 1.35 sec)
H2O-dft-ls-NEWTONSCHULZ.inp -17.031737705902110 OK ( 1.16 sec)
H2O-dft-ls-PROOT3.inp -17.031737715849737 OK ( 0.85 sec)
H2O-dft-ls-PROOT4.inp -17.031737702667684 OK ( 0.78 sec)
H2O-dft-ls-PROOT5.inp -17.031737600341973 OK ( 0.78 sec)
H2O-dft-ls-NEWTONSCHULZ3.inp -17.031737706145986 OK ( 0.85 sec)
H2O-dft-ls-NEWTONSCHULZ4.inp -17.031737706145982 OK ( 0.77 sec)
H2O-dft-ls-NEWTONSCHULZ5.inp -17.031737706145982 OK ( 1.02 sec)
H2O-dft-ls-NEWTONSCHULZ6.inp -17.031737706145911 OK ( 0.92 sec)
H2O-dft-ls-NEWTONSCHULZ7.inp -17.031737706152427 OK ( 1.00 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-dm-ls-scf-4 (246 of 246) done in 18.00 sec
>>> /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-ri-laplace-mp2-cubic
RI_laplace_cubic_MP2_H2O.inp -17.006591086719968 OK ( 9.06 sec)
RI_laplace_cubic_MP2_CH3.inp -7.262098964944639 OK ( 8.87 sec)
RI_laplace_cubic_MP2_CH3_svd.inp -7.262098964944642 OK ( 8.39 sec)
<<< /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/tests/QS/regtest-ri-laplace-mp2-cubic (245 of 246) done in 32.00 sec
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/home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/QS/regtest-gpw-4/H2O-debug-4.inp.out
2 H 2 0.625419 0.374581
3 H 2 0.625419 0.374581
# Total charge 8.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 O 1 6.000 7.261 -1.261
2 H 2 1.000 0.364 0.636
3 H 2 1.000 0.364 0.636
Total Charge 0.010
!-----------------------------------------------------------------------------!
Electronic kinetic energy: 13.86311441664574
LOWDIN POPULATION ANALYSIS
ELPA| Matrix diagonalization information
ELPA| Matrix order : 6
ELPA| Matrix block size : 3
ELPA| Kernel : AVX_BLOCK4
ELPA| QR step requested : F
# Atom Element Kind Atomic population Net charge
1 O 1 6.562910 -0.562910
2 H 2 0.718545 0.281455
3 H 2 0.718545 0.281455
# Total charge 8.000000 0.000000
DDAP FULL DENSITY charges:
Atom | Charge
1 O -0.730240
2 H 0.371076
3 H 0.371076
Total 0.011911
ELECTRIC/MAGNETIC MOMENTS
Reference Point [Bohr] 0.00000000 0.00000000 0.00000000
Charges
Electronic= 8.00000000 Core= -8.00000000 Total= 0.00000000
Dipole vectors are based on the periodic (Berry phase) operator.
They are defined modulo integer multiples of the cell matrix [Debye].
[X] [ 19.21281709 0.00000000 0.00000000 ] [i]
[Y]=[ 0.00000000 19.21281709 0.00000000 ]*[j]
[Z] [ 0.00000000 0.00000000 19.21281709 ] [k]
Dipole moment [Debye]
X= -0.00000000 Y= 0.00000000 Z= 2.64461700 Total= 2.64461700
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.90410149 -0.38268315 -0.37969128 -0.05779956
Fermi Energy [eV] : -1.572806
LOCALIZE| The spread relative to a set of orbitals is computed
LOCALIZE| Orbitals to be localized: All orbitals
LOCALIZE| If fractional occupation, fully occupied MOs are those
within occupation tolerance of 0.00000001
LOCALIZE| Spread defined by the Berry phase operator
LOCALIZE| Optimal unitary transformation generated by Jacobi algorithm
LOCALIZATION| Computing localization properties for OCCUPIED ORBITALS. Spin: 1
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Initial Spread (Berry) : 9.8266800018 6.8691312380
Localization by iterative distributed Jacobi rotation
Iteration Functional Tolerance Time
Localization for spin 1 converged in 18 iterations
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Total Spread (Berry) : 7.1247307131 5.7903001435
NUMBER OF Wannier STATES 4
ENERGY original MO-index
-0.58218152 1
-0.27968247 2
-0.58218138 3
-0.27968079 4
ELPA| Matrix diagonalization information
ELPA| Matrix order : 2
ELPA| Matrix block size : 1
ELPA| Kernel : AVX_BLOCK4
ELPA| QR step requested : F
MOLECULE 1
NUMBER OF STATES 2
EIGENVALUES
ENERGY original MO-index
-0.50181471053043547 2
-5.7548543957251952E-002 4
File locking failed in ADIOI_Set_lock64(fd 12,cmd F_SETLKW64/7,type F_WRLCK/1,whence 0) with return value FFFFFFFF and errno 26.
If the file system is NFS, you need to use NFS version 3, ensure that the lockd daemon is running on all the machines, and mount the directory with the 'noac' option (no attribute caching).
ADIOI_Set_lock64:: Function not implemented
ADIOI_Set_lock:offset 0, length 8
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/QS/regtest-rtp-3/H2O_excit_emd.inp.out
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 O 1 3.298170 3.298170 -0.596341 0.000000
2 H 2 0.350915 0.350915 0.298170 0.000000
3 H 2 0.350915 0.350915 0.298170 0.000000
# Total charge and spin 4.000000 4.000000 0.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 O 1 6.000 3.550 3.550 0.000 -1.099
2 H 2 1.000 0.225 0.225 0.000 0.550
3 H 2 1.000 0.225 0.225 0.000 0.550
Total Charge 0.000
!-----------------------------------------------------------------------------!
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.84493491 -0.39460461 -0.24835877 -0.17144179
Fermi Energy [eV] : -4.665168
Eigenvalues of the occupied subspace spin 2
---------------------------------------------
-0.84493491 -0.39460461 -0.24835877 -0.17144179
Fermi Energy [eV] : -4.665168
LOCALIZE| The spread relative to a set of orbitals is computed
LOCALIZE| Orbitals to be localized: Those with index in the following list
1 2 3 4 5 6 7 8 9 10
11 12
LOCALIZE| Spread defined by the Berry phase operator
LOCALIZE| Optimal unitary transformation generated by Crazy angle algorithm
LOCALIZE| maximum angle: 0.20000000
LOCALIZE| scaling: 1.00000000
LOCALIZE| use diag:F
Lowest Eigenvalues of the unoccupied subspace spin 1
-----------------------------------------------------
Reached convergence in 81 iterations
0.00697375 0.29217152 0.61681235 0.70953518
0.75903783 0.86179343 1.01375240 1.07623963
1.17631825 1.32032501 1.34410143 1.66602949
Lowest Eigenvalues of the unoccupied subspace spin 2
-----------------------------------------------------
Reached convergence in 81 iterations
0.00697375 0.29217152 0.61681235 0.70953518
0.75903783 0.86179343 1.01375240 1.07623963
1.17631825 1.32032501 1.34410143 1.66602949
LOCALIZATION| Spin 1 : 4 unoccupied orbitals are localized, as given in the input list.
LOCALIZATION| Spin 2 : 4 unoccupied orbitals are localized, as given in the input list.
LOCALIZATION| Computing localization properties for UNOCCUPIED ORBITALS. Spin: 1
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Initial Spread (Berry) : 28.8090360189 12.6046445122
CRAZY| Iter value gradient Max. eval limit
CRAZY| 1 460.007543794304 0.2127E+02 0.5219E+00 0.2000E+00
CRAZY| 2 457.680862643170 0.3349E+01 0.2379E+00 0.2000E+00
CRAZY| 3 457.621749164835 0.6936E+00 0.3771E-01 0.2000E+00
CRAZY| 4 457.619498989642 0.1469E+00 0.7742E-02 0.2000E+00
CRAZY| 5 457.619390646167 0.3194E-01 0.1757E-02 0.2000E+00
CRAZY| 6 457.619384689310 0.8520E-02 0.4275E-03 0.2000E+00
CRAZY| 7 457.619384339246 0.2082E-02 0.1037E-03 0.2000E+00
CRAZY| 8 457.619384317994 0.5277E-03 0.2522E-04 0.2000E+00
CRAZY| 9 457.619384316682 0.1317E-03 0.6218E-05 0.2000E+00
CRAZY| 10 457.619384316601 0.3309E-04 0.1530E-05 0.2000E+00
CRAZY| 11 457.619384316596 0.8289E-05 0.3796E-06 0.2000E+00
CRAZY| 12 457.619384316596 0.2079E-05 0.9416E-07 0.2000E+00
CRAZY| 13 457.619384316595 0.5212E-06 0.2346E-07 0.2000E+00
CRAZY| 14 457.619384316595 0.1307E-06 0.5846E-08 0.2000E+00
CRAZY| 15 457.619384316595 0.3277E-07 0.1460E-08 0.2000E+00
CRAZY| 16 457.619384316595 0.8216E-08 0.3648E-09 0.2000E+00
CRAZY| 17 457.619384316596 0.2060E-08 0.9126E-10 0.2000E+00
CRAZY| 18 457.619384316596 0.5166E-09 0.2284E-10 0.2000E+00
CRAZY| 19 457.619384316596 0.1295E-09 0.5717E-11 0.2000E+00
CRAZY| 20 457.619384316596 0.3249E-10 0.1432E-11 0.2000E+00
Localization for spin 1 converged in 20 iterations
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Total Spread (Berry) : 28.5419716005 11.5916344192
MOLECULE 1
NUMBER OF STATES 4
EIGENVALUES
ENERGY original MO-index
6.9737495159873436E-003 1
0.29217151784934103 2
0.61681234711598343 3
0.70953518306941332 4
File locking failed in ADIOI_Set_lock64(fd 11,cmd F_SETLKW64/7,type F_WRLCK/1,whence 0) with return value FFFFFFFF and errno 26.
If the file system is NFS, you need to use NFS version 3, ensure that the lockd daemon is running on all the machines, and mount the directory with the 'noac' option (no attribute caching).
ADIOI_Set_lock64:: Function not implemented
ADIOI_Set_lock:offset 0, length 8
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/QS/regtest-rtp-3/H2O_rtp_dbcsr_gemm.inp.out
Hartree energy: 18.47984915279911
Exchange-correlation energy: -4.25967959817607
Total energy: -17.16616300667863
Integrated absolute spin density : 0.0000000000
Ideal and single determinant S**2 : 0.000000 0.000000
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 O 1 3.298170 3.298170 -0.596341 0.000000
2 H 2 0.350915 0.350915 0.298170 0.000000
3 H 2 0.350915 0.350915 0.298170 0.000000
# Total charge and spin 4.000000 4.000000 0.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 O 1 6.000 3.550 3.550 0.000 -1.099
2 H 2 1.000 0.225 0.225 0.000 0.550
3 H 2 1.000 0.225 0.225 0.000 0.550
Total Charge 0.000
!-----------------------------------------------------------------------------!
LOCALIZE| The spread relative to a set of orbitals is computed
LOCALIZE| Orbitals to be localized: Those with index in the following list
1 2 3 4 5 6 7 8 9 10
11 12
LOCALIZE| Spread defined by the Berry phase operator
LOCALIZE| Optimal unitary transformation generated by Crazy angle algorithm
LOCALIZE| maximum angle: 0.20000000
LOCALIZE| scaling: 1.00000000
LOCALIZE| use diag:F
Lowest Eigenvalues of the unoccupied subspace spin 1
-----------------------------------------------------
Reached convergence in 81 iterations
0.00697375 0.29217152 0.61681235 0.70953518
0.75903783 0.86179343 1.01375240 1.07623963
1.17631825 1.32032501 1.34410143 1.66602949
Lowest Eigenvalues of the unoccupied subspace spin 2
-----------------------------------------------------
Reached convergence in 81 iterations
0.00697375 0.29217152 0.61681235 0.70953518
0.75903783 0.86179343 1.01375240 1.07623963
1.17631825 1.32032501 1.34410143 1.66602949
LOCALIZATION| Spin 1 : 4 unoccupied orbitals are localized, as given in the input list.
LOCALIZATION| Spin 2 : 4 unoccupied orbitals are localized, as given in the input list.
LOCALIZATION| Computing localization properties for UNOCCUPIED ORBITALS. Spin: 1
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Initial Spread (Berry) : 28.8090360191 12.6046445122
CRAZY| Iter value gradient Max. eval limit
CRAZY| 1 460.007543795021 0.2127E+02 0.5219E+00 0.2000E+00
CRAZY| 2 457.680862644000 0.3349E+01 0.2379E+00 0.2000E+00
CRAZY| 3 457.621749165673 0.6936E+00 0.3771E-01 0.2000E+00
CRAZY| 4 457.619498990480 0.1469E+00 0.7742E-02 0.2000E+00
CRAZY| 5 457.619390647005 0.3194E-01 0.1757E-02 0.2000E+00
CRAZY| 6 457.619384690149 0.8520E-02 0.4275E-03 0.2000E+00
CRAZY| 7 457.619384340084 0.2082E-02 0.1037E-03 0.2000E+00
CRAZY| 8 457.619384318832 0.5277E-03 0.2522E-04 0.2000E+00
CRAZY| 9 457.619384317521 0.1317E-03 0.6218E-05 0.2000E+00
CRAZY| 10 457.619384317439 0.3309E-04 0.1530E-05 0.2000E+00
CRAZY| 11 457.619384317434 0.8289E-05 0.3796E-06 0.2000E+00
CRAZY| 12 457.619384317434 0.2079E-05 0.9416E-07 0.2000E+00
CRAZY| 13 457.619384317434 0.5212E-06 0.2346E-07 0.2000E+00
CRAZY| 14 457.619384317434 0.1307E-06 0.5846E-08 0.2000E+00
CRAZY| 15 457.619384317434 0.3277E-07 0.1460E-08 0.2000E+00
CRAZY| 16 457.619384317434 0.8216E-08 0.3648E-09 0.2000E+00
CRAZY| 17 457.619384317434 0.2060E-08 0.9126E-10 0.2000E+00
CRAZY| 18 457.619384317434 0.5165E-09 0.2283E-10 0.2000E+00
CRAZY| 19 457.619384317434 0.1296E-09 0.5721E-11 0.2000E+00
CRAZY| 20 457.619384317434 0.3243E-10 0.1429E-11 0.2000E+00
Localization for spin 1 converged in 20 iterations
Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)
Total Spread (Berry) : 28.5419716010 11.5916344192
MOLECULE 1
NUMBER OF STATES 4
EIGENVALUES
ENERGY original MO-index
6.9737495159887643E-003 1
0.29217151784934187 2
0.61681234711598831 3
0.70953518306941410 4
File locking failed in ADIOI_Set_lock64(fd 11,cmd F_SETLKW64/7,type F_WRLCK/1,whence 0) with return value FFFFFFFF and errno 26.
If the file system is NFS, you need to use NFS version 3, ensure that the lockd daemon is running on all the machines, and mount the directory with the 'noac' option (no attribute caching).
ADIOI_Set_lock64:: Function not implemented
ADIOI_Set_lock:offset 0, length 8
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/QMMM/QS/regtest-4/crys_per_qmmm.inp.out
** ## ## ## ### ## ## ### ## ## ### ## **
** ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ## ## ## T.Laino and F.Mohamed **
** ##### ## ## ## ## ## ## ## 2005 - 2015 **
** **
** Calculation Started.. **
*******************************************************************************
*******************************************************************************
PW_GRID| Information for grid number 10
PW_GRID| Cutoff [a.u.] 10.6
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 0 49 Points: 50
PW_GRID| Bounds 2 0 49 Points: 50
PW_GRID| Bounds 3 0 49 Points: 50
PW_GRID| Volume element (a.u.^3) 0.2805 Volume (a.u.^3) 35065.3260
PW_GRID| Grid span HALFSPACE
-------------------------------------------------------------------------------
- QMMM PERIODIC BOUNDARY CONDITION INFO -
-------------------------------------------------------------------------------
- RADIUS = 3.000000 REPLICA = 2 2 2 -
- MINGVAL = 0.000000 GPOINTS = 196 -
- NCOARSL = 9 9 9 NCOARST = 9 9 9 -
- NFLOP-L ~ 857304. NFLOP-T ~ 857304. -
-------------------------------------------------------------------------------
MD| Molecular Dynamics Protocol
MD| Ensemble Type NVE
MD| Number of Time Steps 2
MD| Time Step [fs] 0.50
MD| Temperature [K] 298.00
MD| Temperature tolerance [K] 0.00
MD| Print MD information every 1 step(s)
MD| File type Print frequency[steps] File names
MD| Coordinates 1 crys_per_qmmm-pos-1.xyz
MD| Velocities 1 crys_per_qmmm-vel-1.xyz
MD| Energies 1 crys_per_qmmm-1.ener
MD| Dump 20 crys_per_qmmm-1.restart
ROT| Rotational Analysis Info
ROT| Principal axes and moments of inertia in atomic units:
ROT| 1 2 3
ROT| EIGENVALUES 0.570662691E+08 0.138772798E+09 0.138772798E+09
ROT| X 0.577350269 -0.408248290 0.707106781
ROT| Y 0.577350269 -0.408248290 -0.707106781
ROT| Z 0.577350269 0.816496581 0.000000000
ROT| Number of Rotovibrational vectors: 6
Calculation of degrees of freedom
Number of atoms: 8
Number of Intramolecular constraints: 0
Number of Intermolecular constraints: 0
Invariants(translation + rotations): 3
Degrees of freedom: 21
Restraints Information
Number of Intramolecular restraints: 0
Number of Intermolecular restraints: 0
************************** Velocities initialization **************************
Initial Temperature 298.00 K
COM velocity: -0.000000000000 0.000000000000 0.000000000000
*******************************************************************************
Translating the system in order to center the QM fragment in the QM box.
MODULE QM/MM first QM, then MM (0 charges): ATOMIC COORDINATES IN angstrom
Atom Kind Element X Y Z Z(eff) Mass
1 1 NA 11 4.330125 8.660250 8.660250 1.00 22.9898
2 2 CL 17 12.990375 8.660250 8.660250 -1.00 35.4530
MODULE FIST: ATOMIC COORDINATES IN ANGSTROM
Atom Kind ATM_TYP X Y Z q(eff) Mass
1 1 NA 4.330125 0.000000 0.000000 0.00 22.9898
2 2 _QM_ 12.990375 8.660250 8.660250 0.00 35.4530
3 3 _QM_ 4.330125 8.660250 8.660250 0.00 22.9898
4 4 CL 12.990375 17.320500 17.320500 0.00 35.4530
5 1 NA 12.990375 0.000000 8.660250 0.00 22.9898
6 4 CL 21.650625 8.660250 17.320500 0.00 35.4530
7 1 NA 12.990375 8.660250 0.000000 0.00 22.9898
8 4 CL 21.650625 17.320500 8.660250 0.00 35.4530
QMMM| Information on the QM/MM Electrostatic Potential:
QMMM| QM/MM Coupling computed collocating the Gaussian Potential Functions.
File locking failed in ADIOI_Set_lock64(fd 10,cmd F_SETLKW64/7,type F_WRLCK/1,whence 0) with return value FFFFFFFF and errno 26.
If the file system is NFS, you need to use NFS version 3, ensure that the lockd daemon is running on all the machines, and mount the directory with the 'noac' option (no attribute caching).
ADIOI_Set_lock64:: Function not implemented
ADIOI_Set_lock:offset 0, length 8
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/QMMM/QS/regtest-4/crys_per_qmmm_anal.inp.out
** ## ## ## ### ## ## ### ## ## ### ## **
** ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ## ## ## T.Laino and F.Mohamed **
** ##### ## ## ## ## ## ## ## 2005 - 2015 **
** **
** Calculation Started.. **
*******************************************************************************
*******************************************************************************
PW_GRID| Information for grid number 10
PW_GRID| Cutoff [a.u.] 0.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 0 16 Points: 17
PW_GRID| Bounds 2 0 28 Points: 29
PW_GRID| Bounds 3 0 22 Points: 23
PW_GRID| Volume element (a.u.^3) 1116. Volume (a.u.^3) 12653127.3433
PW_GRID| Grid span HALFSPACE
-------------------------------------------------------------------------------
- QMMM PERIODIC BOUNDARY CONDITION INFO -
-------------------------------------------------------------------------------
- RADIUS = 3.000000 REPLICA = 0 0 0 -
- MINGVAL = 0.000000 GPOINTS = 7975 -
- NCOARSL = 9 9 9 NCOARST = 9 9 9 -
- NFLOP-L ~ 34882650. NFLOP-T ~ 34882650. -
-------------------------------------------------------------------------------
MD| Molecular Dynamics Protocol
MD| Ensemble Type NVE
MD| Number of Time Steps 2
MD| Time Step [fs] 0.50
MD| Temperature [K] 298.00
MD| Temperature tolerance [K] 0.00
MD| Print MD information every 1 step(s)
MD| File type Print frequency[steps] File names
MD| Coordinates 1 crys_per_qmmm_anal-pos-1.xyz
MD| Velocities 1 crys_per_qmmm_anal-vel-1.xyz
MD| Energies 1 crys_per_qmmm_anal-1.ener
MD| Dump 20 crys_per_qmmm_anal-1.restart
ROT| Rotational Analysis Info
ROT| Principal axes and moments of inertia in atomic units:
ROT| 1 2 3
ROT| EIGENVALUES 0.570662691E+08 0.138772798E+09 0.138772798E+09
ROT| X 0.577350269 -0.408248290 0.707106781
ROT| Y 0.577350269 -0.408248290 -0.707106781
ROT| Z 0.577350269 0.816496581 0.000000000
ROT| Number of Rotovibrational vectors: 6
Calculation of degrees of freedom
Number of atoms: 8
Number of Intramolecular constraints: 0
Number of Intermolecular constraints: 0
Invariants(translation + rotations): 3
Degrees of freedom: 21
Restraints Information
Number of Intramolecular restraints: 0
Number of Intermolecular restraints: 0
************************** Velocities initialization **************************
Initial Temperature 298.00 K
COM velocity: -0.000000000000 0.000000000000 0.000000000000
*******************************************************************************
Translating the system in order to center the QM fragment in the QM box.
MODULE QM/MM first QM, then MM (0 charges): ATOMIC COORDINATES IN angstrom
Atom Kind Element X Y Z Z(eff) Mass
1 1 NA 11 4.330125 8.660250 8.660250 1.00 22.9898
2 2 CL 17 12.990375 8.660250 8.660250 -1.00 35.4530
MODULE FIST: ATOMIC COORDINATES IN ANGSTROM
Atom Kind ATM_TYP X Y Z q(eff) Mass
1 1 NA 4.330125 0.000000 0.000000 0.00 22.9898
2 2 _QM_ 12.990375 8.660250 8.660250 0.00 35.4530
3 3 _QM_ 4.330125 8.660250 8.660250 0.00 22.9898
4 4 CL 12.990375 17.320500 17.320500 0.00 35.4530
5 1 NA 12.990375 0.000000 8.660250 0.00 22.9898
6 4 CL 21.650625 8.660250 17.320500 0.00 35.4530
7 1 NA 12.990375 8.660250 0.000000 0.00 22.9898
8 4 CL 21.650625 17.320500 8.660250 0.00 35.4530
QMMM| Information on the QM/MM Electrostatic Potential:
QMMM| QM/MM Coupling computed collocating the Gaussian Potential Functions.
File locking failed in ADIOI_Set_lock64(fd 10,cmd F_SETLKW64/7,type F_WRLCK/1,whence 0) with return value FFFFFFFF and errno 26.
If the file system is NFS, you need to use NFS version 3, ensure that the lockd daemon is running on all the machines, and mount the directory with the 'noac' option (no attribute caching).
ADIOI_Set_lock64:: Function not implemented
ADIOI_Set_lock:offset 0, length 8
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
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/home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/QMMM/QS/regtest-4/crys_per_qmmm_spln.inp.out
** ## ## ## ### ## ## ### ## ## ### ## **
** ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ## ## ## T.Laino and F.Mohamed **
** ##### ## ## ## ## ## ## ## 2005 - 2015 **
** **
** Calculation Started.. **
*******************************************************************************
*******************************************************************************
PW_GRID| Information for grid number 12
PW_GRID| Cutoff [a.u.] 0.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 0 16 Points: 17
PW_GRID| Bounds 2 0 28 Points: 29
PW_GRID| Bounds 3 0 22 Points: 23
PW_GRID| Volume element (a.u.^3) 1116. Volume (a.u.^3) 12653127.3433
PW_GRID| Grid span HALFSPACE
-------------------------------------------------------------------------------
- QMMM PERIODIC BOUNDARY CONDITION INFO -
-------------------------------------------------------------------------------
- RADIUS = 3.000000 REPLICA = 0 0 0 -
- MINGVAL = 0.000000 GPOINTS = 7975 -
- NCOARSL = 9 9 9 NCOARST = 9 9 9 -
- NFLOP-L ~ 34882650. NFLOP-T ~ 34882650. -
-------------------------------------------------------------------------------
MD| Molecular Dynamics Protocol
MD| Ensemble Type NVE
MD| Number of Time Steps 2
MD| Time Step [fs] 0.50
MD| Temperature [K] 298.00
MD| Temperature tolerance [K] 0.00
MD| Print MD information every 1 step(s)
MD| File type Print frequency[steps] File names
MD| Coordinates 1 crys_per_qmmm_spln-pos-1.xyz
MD| Velocities 1 crys_per_qmmm_spln-vel-1.xyz
MD| Energies 1 crys_per_qmmm_spln-1.ener
MD| Dump 20 crys_per_qmmm_spln-1.restart
ROT| Rotational Analysis Info
ROT| Principal axes and moments of inertia in atomic units:
ROT| 1 2 3
ROT| EIGENVALUES 0.570662691E+08 0.138772798E+09 0.138772798E+09
ROT| X 0.577350269 -0.408248290 0.707106781
ROT| Y 0.577350269 -0.408248290 -0.707106781
ROT| Z 0.577350269 0.816496581 0.000000000
ROT| Number of Rotovibrational vectors: 6
Calculation of degrees of freedom
Number of atoms: 8
Number of Intramolecular constraints: 0
Number of Intermolecular constraints: 0
Invariants(translation + rotations): 3
Degrees of freedom: 21
Restraints Information
Number of Intramolecular restraints: 0
Number of Intermolecular restraints: 0
************************** Velocities initialization **************************
Initial Temperature 298.00 K
COM velocity: -0.000000000000 0.000000000000 0.000000000000
*******************************************************************************
Translating the system in order to center the QM fragment in the QM box.
MODULE QM/MM first QM, then MM (0 charges): ATOMIC COORDINATES IN angstrom
Atom Kind Element X Y Z Z(eff) Mass
1 1 NA 11 4.330125 8.660250 8.660250 1.00 22.9898
2 2 CL 17 12.990375 8.660250 8.660250 -1.00 35.4530
MODULE FIST: ATOMIC COORDINATES IN ANGSTROM
Atom Kind ATM_TYP X Y Z q(eff) Mass
1 1 NA 4.330125 0.000000 0.000000 0.00 22.9898
2 2 _QM_ 12.990375 8.660250 8.660250 0.00 35.4530
3 3 _QM_ 4.330125 8.660250 8.660250 0.00 22.9898
4 4 CL 12.990375 17.320500 17.320500 0.00 35.4530
5 1 NA 12.990375 0.000000 8.660250 0.00 22.9898
6 4 CL 21.650625 8.660250 17.320500 0.00 35.4530
7 1 NA 12.990375 8.660250 0.000000 0.00 22.9898
8 4 CL 21.650625 17.320500 8.660250 0.00 35.4530
QMMM| Information on the QM/MM Electrostatic Potential:
QMMM| QM/MM Coupling computed collocating the Gaussian Potential Functions.
File locking failed in ADIOI_Set_lock64(fd 10,cmd F_SETLKW64/7,type F_WRLCK/1,whence 0) with return value FFFFFFFF and errno 26.
If the file system is NFS, you need to use NFS version 3, ensure that the lockd daemon is running on all the machines, and mount the directory with the 'noac' option (no attribute caching).
ADIOI_Set_lock64:: Function not implemented
ADIOI_Set_lock:offset 0, length 8
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/QMMM/QS/regtest-4/crys_per_qmmm_none.inp.out
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 5
RS_GRID| Bounds 1 -4 3 Points: 8
RS_GRID| Bounds 2 -4 3 Points: 8
RS_GRID| Bounds 3 -4 3 Points: 8
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
*******************************************************************************
*******************************************************************************
** **
** ####### ## ## ## ## ## ## **
** ## ## ### ### ### ### ### ### **
** ## ## #### #### #### #### #### #### **
** ## ## ## ### ## ## ### ## ## ### ## **
** ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ## ## ## T.Laino and F.Mohamed **
** ##### ## ## ## ## ## ## ## 2005 - 2015 **
** **
** Calculation Started.. **
*******************************************************************************
*******************************************************************************
QMMM Gaussian Data Not Initialized!
QMMM Potential - Spline Interpolation - not Initialized!
MD| Molecular Dynamics Protocol
MD| Ensemble Type NVE
MD| Number of Time Steps 2
MD| Time Step [fs] 0.50
MD| Temperature [K] 298.00
MD| Temperature tolerance [K] 0.00
MD| Print MD information every 1 step(s)
MD| File type Print frequency[steps] File names
MD| Coordinates 1 crys_per_qmmm_none-pos-1.xyz
MD| Velocities 1 crys_per_qmmm_none-vel-1.xyz
MD| Energies 1 crys_per_qmmm_none-1.ener
MD| Dump 20 crys_per_qmmm_none-1.restart
ROT| Rotational Analysis Info
ROT| Principal axes and moments of inertia in atomic units:
ROT| 1 2 3
ROT| EIGENVALUES 0.570662691E+08 0.138772798E+09 0.138772798E+09
ROT| X 0.577350269 -0.408248290 0.707106781
ROT| Y 0.577350269 -0.408248290 -0.707106781
ROT| Z 0.577350269 0.816496581 0.000000000
ROT| Number of Rotovibrational vectors: 6
Calculation of degrees of freedom
Number of atoms: 8
Number of Intramolecular constraints: 0
Number of Intermolecular constraints: 0
Invariants(translation + rotations): 3
Degrees of freedom: 21
Restraints Information
Number of Intramolecular restraints: 0
Number of Intermolecular restraints: 0
************************** Velocities initialization **************************
Initial Temperature 298.00 K
COM velocity: -0.000000000000 0.000000000000 0.000000000000
*******************************************************************************
Translating the system in order to center the QM fragment in the QM box.
MODULE QM/MM first QM, then MM (0 charges): ATOMIC COORDINATES IN angstrom
Atom Kind Element X Y Z Z(eff) Mass
1 1 NA 11 4.330125 8.660250 8.660250 1.00 22.9898
2 2 CL 17 12.990375 8.660250 8.660250 -1.00 35.4530
MODULE FIST: ATOMIC COORDINATES IN ANGSTROM
Atom Kind ATM_TYP X Y Z q(eff) Mass
1 1 NA 4.330125 0.000000 0.000000 0.00 22.9898
2 2 _QM_ 12.990375 8.660250 8.660250 0.00 35.4530
3 3 _QM_ 4.330125 8.660250 8.660250 0.00 22.9898
4 4 CL 12.990375 17.320500 17.320500 0.00 35.4530
5 1 NA 12.990375 0.000000 8.660250 0.00 22.9898
6 4 CL 21.650625 8.660250 17.320500 0.00 35.4530
7 1 NA 12.990375 8.660250 0.000000 0.00 22.9898
8 4 CL 21.650625 17.320500 8.660250 0.00 35.4530
QMMM| Information on the QM/MM Electrostatic Potential:
QMMM| No QM/MM Electrostatic coupling. Just Mechanical Coupling!
File locking failed in ADIOI_Set_lock64(fd 10,cmd F_SETLKW64/7,type F_WRLCK/1,whence 0) with return value FFFFFFFF and errno 26.
If the file system is NFS, you need to use NFS version 3, ensure that the lockd daemon is running on all the machines, and mount the directory with the 'noac' option (no attribute caching).
ADIOI_Set_lock64:: Function not implemented
ADIOI_Set_lock:offset 0, length 8
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
EXIT CODE: 1 MEANING: RUNTIME FAIL
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
--------------------------------------------------------------------------
regtesting location summary file: /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/summary.txt
regtesting location error_summary file: /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/error_summary
regtesting location memory_summary file: /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23/memory_summary
regtesting location output dir: /home/max/bin/cp2k-7.1.0/regtesting/local/popt/TEST-local-popt-2020-02-25_16-51-23
regtesting location last dir: /home/max/bin/cp2k-7.1.0/regtesting/local/popt/LAST-local-popt
--------------------------------- Timings --------------------------------
Plot: name="timings", title="Timing Distribution", ylabel="time [s]"
PlotPoint: name="100th_percentile", plot="timings", label="100th %ile", y=175.3, yerr=0.0
PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=68.47279999999981, yerr=0.0
PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=45.46639999999999, yerr=0.0
PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=25.3, yerr=0.0
PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=15.293999999999997, yerr=0.0
PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=8.102000000000002, yerr=0.0
--------------------------------- Summary --------------------------------
Number of FAILED tests 7
Number of WRONG tests 0
Number of CORRECT tests 3268
Number of NEW tests 0
Total number of tests 3275
GREPME 7 0 3268 0 3275 X
Summary: correct: 3268 / 3275; failed: 7; 15min
Status: FAILED
--------------------------------------------------------------------------
Regtest took 895.00 seconds.
--------------------------------------------------------------------------
Tue Feb 25 17:06:17 GMT-3 2020
*************************** testing ended ********************************
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