[CP2K-user] Help of Installation with LibXC
Ke Zhou
zhouk... at gmail.com
Mon May 25 12:58:33 UTC 2020
Dear Frederick,
Thank you very much for your suggestions.
It seems OK for regtest suite.
The attached file is the output for the test.
Best,
Justin
--------------------------------- Summary --------------------------------
Number of FAILED tests 0
Number of WRONG tests 0
Number of CORRECT tests 3073
Number of NEW tests 0
Total number of tests 3073
GREPME 0 0 3073 0 3073 X
--------------------------------------------------------------------------
Regtest took 591.00 seconds.
--------------------------------------------------------------------------
Mon May 25 20:36:33 CST 2020
*************************** testing ended ********************************
在 2020年5月25日星期一 UTC+8下午2:44:08，Frederick Stein写道：
>
> Dear Justin,
>
> You have properly defined the __LIBXC flag but it seems it is undefined
> for the preprocessor. I wonder whether other libraries are affected as
> well. If you haven't executed it yet, could you run the regtest suite (make
> ARCH=<your-arch-file> VERSION=popt test)? Especially the Hartree-Fock tests
> are interesting to me because they are using the Libint library.
> I could properly compile CP2K 6.1 with your arch file and everything
> worked fine to me.
>
> Something different: Do you have to stuck to CP2K 6.1? There is already a
> release CP2K 7.1.
>
> Best,
> Frederick
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20200525/8bb72b43/attachment.htm>
-------------- next part --------------
cd /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt; /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/tools/regtesting/do_regtest -nosvn -quick -arch Linux-x86-64-gfortran_mkl_elpa -version popt -cp2kdir ../../../
*************************** testing started ******************************
started on Mon May 25 20:26:43 CST 2020
checking version 2020-05-25T20:26:43+0800
configuration: Linux-x86-64-gfortran_mkl_elpa-popt
regtesting location summary file: /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/summary.txt
regtesting location error_summary file: /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/error_summary
regtesting location memory_summary file: /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/memory_summary
regtesting location output dir: /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43
regtesting location last dir: /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/LAST-Linux-x86-64-gfortran_mkl_elpa-popt
---------------------------- Settings ------------------------------------
maxtasks = 28
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/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/../../..//exe/Linux-x86-64-gfortran_mkl_elpa/cp2k.popt
cp2k_postfix =
cp2k_version = popt
dir_triplet = Linux-x86-64-gfortran_mkl_elpa
job_max_time = 1800
emptycheck = NO
leakcheck = NO
doretest = no
nosvn = nosvn
nobuild = build
quick = quick
noreset = reset
skiptest = noskiptest
do_unit_test = yes
farming = no
maxbuildtasks = 28
svndate = 2020-05-25T20:26:43+0800
--------------------------- SVN ------------------------------------------
No SVN updating
--------------------------- Preparations ---------------------------------
Quick testing, no realclean
--------------------------- ARCH-file ------------------------------------
#
#
# for plumed
#include /home/xuzp/WORK/ZHOUKE/PACAKGE/plumed-2.3.8-2/src/lib/Plumed.inc
include /home/xuzp/WORK/ZHOUKE/PACAKGE/EXEs/plumed-2.3.8/lib/plumed/src/lib/Plumed.inc
EXTERNAL_OBJECTS=$(PLUMED_STATIC_DEPENDENCIES)
#
ELPA_LIB = /apps/lib/elpa/2017.05.002/e5/gnu/lib
ELPA_INC = /apps/lib/elpa/2017.05.002/e5/gnu/include/elpa-2017.05.002/
FFTW3_PATH=/apps/lib/fftw/3.3.5/gnu
LIBXSMM = /apps/lib/libxsmm/1.9.0/e/gnu
LIBXC_PATH = /apps/lib/libxc/4.0.4/e5/gnu
LIBINT_PATH = /apps/lib/libint/1.1.4/e5/gnu/lib
INTEL_MKL_LIB=/apps/intel/compilers/2018/u1/compilers_and_libraries_2018.1.163/linux/mkl/lib/intel64
#LIBELPA = /apps/lib/elpa/2017.05.002/e5/gnu
#
CC = cc
CPP =
FC = mpif90
LD = mpif90
AR = ar -r
CPPFLAGS =
DFLAGS = -D__parallel -D__SCALAPACK -D__LIBINT -D__LIBXC -D__FFTW3 -D__ELPA=201705 -D__PLUMED2
FCFLAGS = -O3 -ffast-math -funroll-loops -ftree-vectorize -march=native -ffree-form $(DFLAGS) -g -I${FFTW3_PATH}/include -I${ELPA_INC}/modules -I${ELPA_INC}/elpa -I$(LIBXC_PATH)/include
LDFLAGS = $(FCFLAGS) -L$(LIBINT_PATH) -L${FFTW3_PATH}/lib -L$(INTEL_MKL_LIB) -L$(LIBXC_PATH)/lib -L/usr/lib64/
LIBS = \
-lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64 -lmkl_gf_lp64 -lmkl_gnu_thread -lmkl_core -liomp5 -lpthread \
-lderiv -lint -lfftw3 -L$(LIBXC_PATH)/lib -lxcf03 -lxc -L$(ELPA_LIB) -lelpa -lz -ldl -lstdc++
## -lderiv -lint -lfftw3 -lxc -L$(ELPA_LIB) -lelpa -lz -ldl -lstdc++
-------------------------- Build-Tools -----------------------------------
=========== FC (popt) ===========
mpif90 --version
GNU Fortran (GCC) 4.8.5 20150623 (Red Hat 4.8.5-36)
Copyright (C) 2015 Free Software Foundation, Inc.
GNU Fortran comes with NO WARRANTY, to the extent permitted by law.
You may redistribute copies of GNU Fortran
under the terms of the GNU General Public License.
For more information about these matters, see the file named COPYING
=========== CC (popt) ===========
cc --version
cc (GCC) 4.8.5 20150623 (Red Hat 4.8.5-36)
Copyright (C) 2015 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 2.27-34.base.el7
Copyright (C) 2016 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 3.82
Built for x86_64-redhat-linux-gnu
Copyright (C) 2010 Free Software Foundation, Inc.
License GPLv3+: GNU GPL version 3 or later <http://gnu.org/licenses/gpl.html>
This is free software: you are free to change and redistribute it.
There is NO WARRANTY, to the extent permitted by law.
========= Python (popt) =========
/usr/bin/env python --version
---------------------------- Modules -------------------------------------
Currently Loaded Modulefiles:
1) compiles/intel/2018/u1/config 4) lib/libxsmm/1.9.0/e5/gnu/config
2) lib/elpa/2017.05.002/e5/gnu/config 5) lib/libxc/4.0.4/e5/gnu/config
3) lib/libint/1.1.4/e5/gnu/config
------------------------ compiling cp2k ----------------------------------
make -j 28 ARCH=Linux-x86-64-gfortran_mkl_elpa VERSION=popt
(make output is written to /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/make.out)
make -j 28 ARCH=Linux-x86-64-gfortran_mkl_elpa VERSION=popt went fine (0 warnings)
------------------------ regtesting cp2k ---------------------------------
------------------------- dynamic libraries linked -----------------------
ldd /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/../../..//exe/Linux-x86-64-gfortran_mkl_elpa/cp2k.popt :
linux-vdso.so.1 => (0x00007fffeefc4000)
libmkl_scalapack_lp64.so => /apps/intel/compilers/2018/u1/compilers_and_libraries_2018.1.163/linux/mkl/lib/intel64_lin/libmkl_scalapack_lp64.so (0x00002af3d10f7000)
libmkl_blacs_intelmpi_lp64.so => /apps/intel/compilers/2018/u1/compilers_and_libraries_2018.1.163/linux/mkl/lib/intel64_lin/libmkl_blacs_intelmpi_lp64.so (0x00002af3d19e9000)
libmkl_gf_lp64.so => /apps/intel/compilers/2018/u1/compilers_and_libraries_2018.1.163/linux/mkl/lib/intel64_lin/libmkl_gf_lp64.so (0x00002af3d1c2b000)
libmkl_gnu_thread.so => /apps/intel/compilers/2018/u1/compilers_and_libraries_2018.1.163/linux/mkl/lib/intel64_lin/libmkl_gnu_thread.so (0x00002af3d2711000)
libmkl_core.so => /apps/intel/compilers/2018/u1/compilers_and_libraries_2018.1.163/linux/mkl/lib/intel64_lin/libmkl_core.so (0x00002af3d3dcf000)
libiomp5.so => /apps/intel/compilers/2018/u1/compilers_and_libraries_2018.1.163/linux/compiler/lib/intel64/libiomp5.so (0x00002af3d5f62000)
libpthread.so.0 => /lib64/libpthread.so.0 (0x00002af3d631b000)
libfftw3.so.3 => /lib64/libfftw3.so.3 (0x00002af3d6537000)
libelpa.so.8 => /apps/lib/elpa/2017.05.002/e5/gnu/lib/libelpa.so.8 (0x00002af3d68bc000)
libz.so.1 => /lib64/libz.so.1 (0x00002af3d6b6c000)
libdl.so.2 => /lib64/libdl.so.2 (0x00002af3d6d82000)
libstdc++.so.6 => /lib64/libstdc++.so.6 (0x00002af3d6f86000)
libmpifort.so.12 => /apps/intel/compilers/2018/u1/compilers_and_libraries_2018.1.163/linux/mpi/intel64/lib/libmpifort.so.12 (0x00002af3d728d000)
libmpi.so.12 => /apps/intel/compilers/2018/u1/compilers_and_libraries_2018.1.163/linux/mpi/intel64/lib/libmpi.so.12 (0x00002af3d7636000)
librt.so.1 => /lib64/librt.so.1 (0x00002af3d82bb000)
libgfortran.so.3 => /lib64/libgfortran.so.3 (0x00002af3d84c3000)
libm.so.6 => /lib64/libm.so.6 (0x00002af3d87e5000)
libgcc_s.so.1 => /lib64/libgcc_s.so.1 (0x00002af3d8ae7000)
libquadmath.so.0 => /lib64/libquadmath.so.0 (0x00002af3d8cfd000)
libc.so.6 => /lib64/libc.so.6 (0x00002af3d8f39000)
/lib64/ld-linux-x86-64.so.2 (0x00002af3d0ed3000)
libmkl_intel_lp64.so => /apps/intel/compilers/2018/u1/compilers_and_libraries_2018.1.163/linux/mkl/lib/intel64_lin/libmkl_intel_lp64.so (0x00002af3d9306000)
libmkl_sequential.so => /apps/intel/compilers/2018/u1/compilers_and_libraries_2018.1.163/linux/mkl/lib/intel64_lin/libmkl_sequential.so (0x00002af3d9df4000)
--------------------------------------------------------------------------
Copying tests into working directory ... done!
CP2K supports: cp2kflags: libint fftw3 libxc elpa=201705 elpa_qr parallel mpi3 scalapack plumed2
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
Starting unit test in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/test/UNIT/libcp2k_unittest (1 of 225)
Starting unit test in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/test/UNIT/dbcsr_unittest (2 of 225)
Starting unit test in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/test/UNIT/dbcsr_tensor_unittest (3 of 225)
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-elpa-2 (4 of 225)
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-cdft-5 (5 of 225)
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/Pimd (6 of 225)
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-mp2-grad (7 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/UNIT/dbcsr_tensor_unittest
dbcsr_tensor_unittest - OK ( 1.00 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/UNIT/dbcsr_tensor_unittest (3 of 225) done in 1.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-kp-2 (8 of 225)
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-pao-2 (9 of 225)
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-tddfpt-2 (10 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/UNIT/libcp2k_unittest
libcp2k_unittest - OK ( 2.00 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/UNIT/libcp2k_unittest (1 of 225) done in 2.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-p-efield (11 of 225)
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-mp2-stress (12 of 225)
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-ri-rpa (13 of 225)
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-kg (14 of 225)
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-gpw-4 (15 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-elpa-2
H2O-elpa-redistribute.inp -16.973327967225579 OK ( 0.45 sec)
H2O-elpa-redistribute-forced.inp -16.973327967225579 OK ( 0.27 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-elpa-2 (4 of 225) done in 2.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-gpw-8 (16 of 225)
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-gpw-2-3 (17 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-cdft-5
He2H-noconstraint.inp -5.88335521102481 OK ( 0.59 sec)
He2H-cdft-state-1a.inp 1.594524947121 OK ( 1.25 sec)
He2H-cdft-state-1b.inp 0.515235783267 OK ( 2.37 sec)
He2H-cdft-state-2a.inp 1.994632273725 OK ( 2.19 sec)
He2H-cdft-state-2b.inp 1.852668458837 OK ( 1.07 sec)
He2H-mixed-cdft-1.inp -6.84813719605543 OK ( 0.90 sec)
He2H-mixed-cdft-2.inp -7.90368524153627 OK ( 0.89 sec)
He2H-mixed-cdft-3.inp -5.78009324694819 OK ( 0.75 sec)
He2H-mixed-cdft-4.inp -6.73674733983400 OK ( 3.60 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-cdft-5 (5 of 225) done in 18.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-sccs-3 (18 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/UNIT/dbcsr_unittest
dbcsr_unittest - OK ( 19.00 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/UNIT/dbcsr_unittest (2 of 225) done in 19.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-gpw-5 (19 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-mp2-stress
H2O_stress_an.inp -7.88253350E-01 OK ( 17.70 sec)
H2O_stress_numdiag_mme.inp -3.41719633E+00 OK ( 11.94 sec)
H2_stress_num.inp -5.60051481E-01 OK ( 9.82 sec)
H2_stress_num_mme.inp -5.49506642E-01 OK ( 10.37 sec)
CH3_stress_an.inp 2.52864687E+00 OK ( 22.36 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-mp2-stress (12 of 225) done in 75.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-hfx (20 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-gpw-5
si8_pmix.inp -31.29234300646947 OK ( 1.74 sec)
si8_kerker.inp -31.15224294850918 OK ( 1.77 sec)
si8_pulay.inp -31.16058546016043 OK ( 1.77 sec)
si8_broy.inp -31.14863007616835 OK ( 1.78 sec)
si8_pulay_md.inp -31.16148751725107 OK ( 6.58 sec)
si8_pulay_skip.inp -31.16145405088854 OK ( 3.18 sec)
si8_pulay_reduce.inp -31.16058546016100 OK ( 1.77 sec)
si8_pulay_restore.inp -31.16058546016058 OK ( 1.73 sec)
si8_pulay_inverse.inp -31.16058546016089 OK ( 1.77 sec)
si8_pulay_inv_dbcsr.inp -31.16058546015549 OK ( 1.84 sec)
si8_pulay_off.inp -33.01431207828873 OK ( 1.78 sec)
si8_pmix_nosmear_mocubes.inp -31.18760296982244 OK ( 1.79 sec)
si8_pulay_mocubes.inp -31.16058546016044 OK ( 1.77 sec)
si7c_kerker_test4.inp -32.89092890918082 OK ( 2.23 sec)
si7c_kerker_test4_nopmix.inp -32.96309487108206 OK ( 2.17 sec)
si7c_pulay_gapw.inp -32.83710556023753 OK ( 2.87 sec)
si7c_broy_gapw.inp -32.76991775855271 OK ( 3.22 sec)
si7c_broy_gapw_a04_atomic.inp -32.83664474506050 OK ( 3.96 sec)
si7c_broy_gapw_a04_restart.inp -32.83833607502136 OK ( 4.00 sec)
si7c_broy_gapw_a04_nopmix.inp -32.84202168871442 OK ( 3.97 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-gpw-5 (19 of 225) done in 59.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-hfx-2 (21 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-gpw-2-3
hcn_ts.inp -0.5846764192 OK ( 2.75 sec)
hcn_ts_r.inp 0.0841824083 OK ( 2.78 sec)
hcn_ts_kdimer.inp -0.0006648450 OK ( 2.44 sec)
hcn_ts_fix_e.inp -0.0641022997 OK ( 5.75 sec)
hcn_ts_fix_x.inp 1.2200000000 OK ( 5.99 sec)
hcn_ts_fix_y.inp -0.0003000000 OK ( 5.65 sec)
hcn_ts_fix_z.inp 0.0000000000 OK ( 5.71 sec)
hcn_md.inp -16.50121471894343 OK ( 3.52 sec)
hcn_meta_coord.inp -16.65113632017864 OK ( 3.82 sec)
hcn_meta_chaincoord.inp -16.64019903515746 OK ( 3.97 sec)
hcn_meta_chaincoord_kind.inp -16.64019903515744 OK ( 3.77 sec)
H2O_meta_pop.inp -17.15519748926061 OK ( 3.25 sec)
H2O_meta_langevin.inp -17.16840572635137 OK ( 3.83 sec)
Au13ico_mtd.inp -433.32356092159654 OK ( 5.92 sec)
Au12_rmsd_AB_mtd.inp -397.79483290650148 OK ( 4.48 sec)
Au12_rmsd_A_mtd.inp -397.77606666201956 OK ( 4.48 sec)
H2O-tpss_lsd.inp -34.34058398102036 OK ( 3.28 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-gpw-2-3 (17 of 225) done in 77.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/Fist/regtest-7-1 (22 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-ri-rpa
RI_RPA_H2O.inp -17.160124539934355 OK ( 8.86 sec)
RI_RPA_H2O_overlap_metric.inp -17.159915456243606 OK ( 7.78 sec)
RI_RPA_CH3.inp -7.416548172697887 OK ( 11.17 sec)
RI_RPA_H2O_SYRK.inp -17.160124539934202 OK ( 9.10 sec)
RI_RPA_minimax_H_atom.inp -0.510122901484683 OK ( 2.48 sec)
RI_RPA_H2O_minimax.inp -17.160123825539699 OK ( 9.15 sec)
RI_RPA_H2O_im_time_minimax.inp -17.160043265155799 OK ( 2.74 sec)
RI_RPA_H2O_PBE0.inp -17.137291323420271 OK ( 8.77 sec)
RI_RPA_H2O_PBE0_ADMM1.inp -17.139647828522094 OK ( 12.78 sec)
RI_RPA_H2O_Obara_Saika.inp -17.160204463745917 OK ( 2.79 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-ri-rpa (13 of 225) done in 80.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-mom-2 (23 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-gpw-8
bug_ai_moments.inp 0.28412120 OK ( 0.49 sec)
si8_broy_stm.inp -30.92831593721610 OK ( 1.95 sec)
si8_broy_wc.inp 1902.3456791716 OK ( 1.49 sec)
si8_broy_wc_crazy.inp 149.4749285343 OK ( 1.98 sec)
si8_broy_wc_crazy_ene.inp 154.1072048766 OK ( 2.04 sec)
si8_broy_dav_t300.inp -30.97124289311818 OK ( 1.94 sec)
si8_broy_dav_t300_r.inp -31.06536104799982 OK ( 2.66 sec)
si8_broy_dav_t5000_r.inp -31.15851464173765 OK ( 1.90 sec)
si8_broy_dav_t300_lsd.inp -30.97300207003681 OK ( 3.35 sec)
si8_broy_std_md.inp -31.06548770704121 OK ( 4.46 sec)
si8_broy_dav_md.inp -31.07283550687088 OK ( 4.51 sec)
si8_broy_davsparse_md.inp -31.06607603273016 OK ( 4.28 sec)
si8_broy_ch.inp -30.95911274380949 OK ( 3.42 sec)
mao_1.inp -34.30168601782029 OK ( 9.83 sec)
mao_2.inp -34.30168601782029 OK ( 9.28 sec)
mao_3.inp -34.30168601782031 OK ( 9.65 sec)
mao_4.inp -16.76483187199732 OK ( 9.62 sec)
mao_5.inp -17.15424637319672 OK ( 3.45 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-gpw-8 (16 of 225) done in 83.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-gw (24 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-hfx-2
H2O-c.inp -16.68704755376712 OK ( 0.64 sec)
H2O-sl.inp -16.68704755376705 OK ( 0.90 sec)
H2O-lsd-c.inp -16.68704755376712 OK ( 0.76 sec)
H2O-lsd-sl.inp -16.68704755376705 OK ( 1.07 sec)
H2O-lsd-c_ic.inp -16.68704755376712 OK ( 0.77 sec)
H2O-lsd-sl_ic.inp -16.68704755376704 OK ( 1.05 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-hfx-2 (21 of 225) done in 8.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-rel (25 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-gpw-4
H2O-5.inp -17.14546535885578 OK ( 0.81 sec)
H2O-6.inp -17.14603641576941 OK ( 0.36 sec)
H2-geo-1.inp -0.58531808517922 OK ( 0.50 sec)
H2-geo-2.inp -1.12365243716354 OK ( 1.36 sec)
H2-geo-3.inp -1.12364549811055 OK ( 1.16 sec)
H2-geo-4.inp -1.09108573590439 OK ( 3.28 sec)
H2-geo-5.inp -1.15154865141103 OK ( 12.85 sec)
Cu.inp -64.51883511637982 OK ( 0.59 sec)
H2O-debug-1.inp -8.12084591824420 OK ( 1.47 sec)
H2O-debug-2.inp -16.00183627256370 OK ( 0.63 sec)
H2O-debug-3.inp -15.74262975087414 OK ( 0.48 sec)
H2O-debug-4.inp -15.74262975087414 OK ( 0.57 sec)
C2H4-meta.inp -14.34735860769277 OK ( 0.63 sec)
test-pdb.inp -115.77996962493070 OK ( 2.03 sec)
H2O+SC.inp - OK ( 1.15 sec)
spin_restraint.inp -4.63868802467032 OK ( 1.63 sec)
H2O-meta_g.inp -17.16168353864566 OK ( 3.00 sec)
H2O-meta_hydro.inp -77.65379785880887 OK ( 2.58 sec)
H2O-7.inp -17.14737299477586 OK ( 1.23 sec)
H2O_wavelet_free.inp -16.59417144697733 OK ( 1.03 sec)
H2O_wavelet_free2.inp -16.58217277102577 OK ( 1.01 sec)
H2O_wavelet_XZ.inp -16.58705134777259 OK ( 0.77 sec)
NO2-EFG-1.inp 0.2895207866278049E+00 OK ( 0.58 sec)
H2O-8.inp -16.99998000521669 OK ( 0.73 sec)
H2O-9.inp -17.16151288986444 OK ( 4.97 sec)
H.inp -0.40345508311902 OK ( 0.59 sec)
basis_none_1.inp -17.10569583261100 OK ( 7.43 sec)
basis_none_2.inp -17.11076702829521 OK ( 5.82 sec)
cell-1.inp -21.0495583581 OK ( 0.68 sec)
cell-2.inp -21.0496558677 OK ( 0.58 sec)
He3_multi_ddapc.inp -7.33496694351768 OK ( 0.92 sec)
N.inp -9.66927782728161 OK ( 0.46 sec)
N_notfixedMM.inp -9.66080048623250 OK ( 0.44 sec)
h2o-otdiag.inp -17.09951347001439 OK ( 1.45 sec)
h2o-diag.inp -16.10105776220369 OK ( 0.29 sec)
h2o-diag-sub.inp -17.10796281400148 OK ( 0.67 sec)
h2o-otdiag-lsd.inp -12.43939517292108 OK ( 1.68 sec)
H2O-extpot.inp -17.140002715561550 OK ( 2.70 sec)
H-extpot.inp 0.367583149161544 OK ( 0.78 sec)
H2O-analytic_vee.inp -17.165089831978868 OK ( 4.18 sec)
H2O-read_cube.inp -17.165069594465521 OK ( 2.77 sec)
2H2O_meta_welltemp.inp -34.16302155157619 OK ( 2.58 sec)
ND3_meta_welltemp.inp -11.80921591726062 OK ( 1.27 sec)
H2O-gapw.inp -17.13880431623735 OK ( 1.14 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-gpw-4 (15 of 225) done in 96.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-admm-qps (26 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-p-efield
H2O-field-gopt.inp -16.82100458173597 OK ( 1.57 sec)
H2O-field-gopt-lsd.inp -16.84348525871027 OK ( 2.67 sec)
H2O-field.inp -15.90320229022325 OK ( 0.47 sec)
H2O-field-lsd.inp -15.92915010160095 OK ( 0.81 sec)
HF-field.inp -24.70767796237098 OK ( 3.18 sec)
HF-field-gopt.inp -24.70292863028875 OK ( 9.26 sec)
HF-field-debug.inp - OK ( 16.52 sec)
HF-dfilter-debug.inp - OK ( 11.30 sec)
HF-dfield-gopt.inp -24.70417205608726 OK ( 6.62 sec)
HF-dfield.inp -24.70404339826401 OK ( 3.40 sec)
HF-dfield-debug.inp - OK ( 16.77 sec)
HF-loc-field.inp -24.70412191165725 OK ( 3.58 sec)
HF-loc-field-gopt.inp -24.72100063320882 OK ( 11.91 sec)
HF-loc-field-debug.inp - OK ( 8.22 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-p-efield (11 of 225) done in 101.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-sccs-1 (27 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-tddfpt-2
ch2o_pbe_rks_s_tddfpt.inp 3.83726 OK ( 12.61 sec)
ch2o_pbe_rks_t_tddfpt.inp 3.16431 OK ( 11.38 sec)
ch2o_pbe0_rks_s_tddfpt.inp 3.90624 OK ( 18.62 sec)
ch2o_pbe0_rks_t_tddfpt.inp 3.15772 OK ( 16.99 sec)
ch2o_pbe0_rks_s_tddfpt_admm.inp 3.86680 OK ( 19.89 sec)
ch2o_pbe0_rks_s_tddfpt_admm2.inp 3.86646 OK ( 15.86 sec)
no_pbe_uks_d_tddfpt.inp 0.12287 OK ( 12.95 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-tddfpt-2 (10 of 225) done in 111.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-kp-1 (28 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-pao-2
H2O_ref.inp -17.202700812326327 OK ( 0.87 sec)
H2O_pao_exp.inp -17.202700832965441 OK ( 5.01 sec)
H2O_pao_fock.inp -17.202700809207933 OK ( 11.17 sec)
H2O_pao_rotinv.inp -17.202692470969556 OK ( 28.92 sec)
H2O_pao_eq_prim.inp -17.202700829851949 OK ( 0.51 sec)
H2O_pao_gth.inp -17.202684750999197 OK ( 11.27 sec)
H2O_pao_exp_cluster.inp -17.202700830164325 OK ( 0.59 sec)
H2O_pao_exp_cluster_sp.inp -17.202699343659024 OK ( 0.49 sec)
H2O_pao_exp_sp.inp -17.202700034204199 OK ( 0.51 sec)
H2O_pao_exp_cluster_MD.inp -0.172025787384E+02 OK ( 10.95 sec)
H2O_pao_exp_hybrid.inp -17.202700830084297 OK ( 2.19 sec)
H2O_pao_fock_hybrid.inp -17.202700806798635 OK ( 3.34 sec)
H2O_pao_rotinv_hybrid.inp -17.202694087009778 OK ( 9.37 sec)
H2O_pao_gth_hybrid.inp -17.202681595944739 OK ( 1.49 sec)
H2O_ref2.inp -17.202822380853711 OK ( 1.21 sec)
H2O_pao_rotinv_restart.inp -17.202811770363301 OK ( 1.14 sec)
H2O_pao_check_grad.inp - OK ( 5.77 sec)
H2O_pao_mixing.inp -17.204697953023782 OK ( 10.77 sec)
H2O_pao_minimal.inp -17.140031230468161 OK ( 1.39 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-pao-2 (9 of 225) done in 113.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-slab (29 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-kp-2
Ar_1.inp - OK ( 27.14 sec)
Ar_2.inp -1055.79170847235810 OK ( 1.66 sec)
Ar_3.inp -1055.37871417559199 OK ( 1.80 sec)
Al_1_4.inp -8.27931596226303 OK ( 11.67 sec)
H_sym.inp - OK ( 0.70 sec)
cc1.inp -45.64761443491933 OK ( 12.11 sec)
cc2.inp -46.03625622763531 OK ( 12.67 sec)
C_bs.inp -11.26359817577099 OK ( 1.30 sec)
C_band1.inp -45.08915810854631 OK ( 4.85 sec)
C_band2.inp -45.08915810854634 OK ( 4.63 sec)
C_band3.inp -45.08903830930061 OK ( 6.08 sec)
ccn1.inp 12.8455 OK ( 4.00 sec)
ccn2.inp 12.8456 OK ( 5.67 sec)
ccn3.inp 3.7586 OK ( 2.10 sec)
ccn4.inp 3.7586 OK ( 3.00 sec)
cc2_lri.inp -55.63725192752861 OK ( 9.68 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-kp-2 (8 of 225) done in 115.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/ATOM/regtest-pseudo (30 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-mp2-grad
H2O_grad_mme.inp -17.082601806698211 OK ( 8.16 sec)
H2O_grad_gpw.inp -17.082584774517663 OK ( 11.16 sec)
H2_H2_no_freeHFX.inp -2.307711033963853 OK ( 2.51 sec)
O2_dyn.inp -31.653804574525601 OK ( 11.65 sec)
O2_dyn_mme.inp 0.62545274 OK ( 10.23 sec)
CH3_dyn_screen.inp -6.789974086701480 OK ( 31.70 sec)
MOM_MP2_geoopt.inp -16.795829130274626 OK ( 38.91 sec)
H2O_MD_mme.inp -17.056807611536854 OK ( 7.24 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-mp2-grad (7 of 225) done in 126.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/DFTB/regtest-scc (31 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-kg
H2_MD.inp -3.154884990687844 OK ( 9.82 sec)
H2_MD-2.inp -3.154887410347137 OK ( 9.57 sec)
H2_MD-3.inp -2.128219438631419 OK ( 6.38 sec)
H2-libxc.inp -3.045352311648393 OK ( 0.43 sec)
H2-libxc-ot.inp -3.045352311439549 OK ( 1.39 sec)
H2-libxc-diag.inp -3.045352311652291 OK ( 0.86 sec)
geo-phase-1.inp -2.229629660434851 OK ( 16.43 sec)
geo-phase-2.inp - OK ( 0.13 sec)
H2_KG-1.inp -3.085715086489012 OK ( 0.64 sec)
H2_KG-2.inp -3.226998187936883 OK ( 3.05 sec)
H2_H2O-xcLC.inp -18.143825547885825 OK ( 0.73 sec)
H2_H2O-xcLLP.inp -18.143534964747044 OK ( 0.69 sec)
H2_H2O-xcPW86.inp -18.143043340247015 OK ( 0.70 sec)
H2_H2O-xcPW91.inp -18.142668216945395 OK ( 0.74 sec)
H2_H2O-xcT92.inp -18.143724634599955 OK ( 0.69 sec)
H2_H2O-xcLLP_ec.inp -18.1323810074 OK ( 0.76 sec)
H2_H2O_ks.inp -18.130229622911155 OK ( 1.17 sec)
H2_H2O_lsks.inp -18.130225854904932 OK ( 1.00 sec)
H2_H2O_ec.inp -18.4641086282 OK ( 1.99 sec)
H2_H2O_ecprim.inp -18.4071025433 OK ( 1.75 sec)
2H2O_ecmao.inp -34.0838901711 OK ( 9.14 sec)
2H2O_ecmao2.inp -34.5024810796 OK ( 41.10 sec)
H2-none.inp -3.359680075535723 OK ( 1.50 sec)
H2_H2O-vdW.inp -18.149003390914352 OK ( 0.83 sec)
H2_H2O-lri.inp 0.00011458 OK ( 4.64 sec)
H2_H2O-kglri.inp -18.315900381303450 OK ( 4.56 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-kg (14 of 225) done in 130.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-gpw-3 (32 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-hfx
H2O-hfx-1.inp -75.88215402262148 OK ( 1.06 sec)
H2O-hfx-2.inp -75.88215402262148 OK ( 1.03 sec)
H2O-hfx-3.inp -75.90339017119396 OK ( 1.05 sec)
CH-hfx-md.inp -0.382647034597E+02 OK ( 3.03 sec)
CH-hfx-md-2.inp -0.382647034600E+02 OK ( 2.97 sec)
H2O_pw.inp -3.7204188635 OK ( 3.98 sec)
4H2O-disk.inp -301.75610687333739 OK ( 3.37 sec)
4H2O-mix-disk-ram.inp -301.75610687333773 OK ( 3.28 sec)
4H2O-mix-disk-ram-on-the-fly.inp -301.75610687333773 OK ( 7.00 sec)
H2O-hfx-emd.inp -0.168759280408E+02 OK ( 10.72 sec)
H2O-hfx-emd-restart.inp -0.168759280409E+02 OK ( 5.69 sec)
H2O-hfx-emd-ngs.inp -0.154149024935E+02 OK ( 6.06 sec)
H2O-hfx-atprop.inp -16.95511512921176 OK ( 1.34 sec)
H2O-hfx-ls-emd.inp -0.168398027926E+02 OK ( 4.85 sec)
H2O-hfx-ls-rtp.inp -16.83980778496522 OK ( 2.57 sec)
H2O-hfx-ls-rtp-bch.inp -16.83980778496523 OK ( 2.49 sec)
H2O-hfx-ls-emd-bch.inp -0.168398023991E+02 OK ( 4.15 sec)
H2O-hfx-ls-emd-ngs.inp -0.167496522883E+02 OK ( 4.98 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-hfx (20 of 225) done in 76.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-ot (33 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-sccs-3
H2O_sccs_td_cd5.inp -17.22646320735106 OK ( 53.99 sec)
H2O_sccs_td_cd5_geo_opt.inp -17.22667720613781 OK ( 80.66 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-sccs-3 (18 of 225) done in 136.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-gpw-1 (34 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-gw
G0W0_H2O_PBE0.inp -17.137164503111560 OK ( 11.47 sec)
G0W0_H2O_PBE_ev_sc.inp -17.102011700627305 OK ( 9.96 sec)
G0W0_H2O_PBE_ev_sc_contour_def.inp -17.102005250330407 OK ( 10.86 sec)
G0W0_OH_PBE_ev_sc.inp -16.449688522976075 OK ( 10.82 sec)
G0W0_H2O_PBE_ev_sc_RI_HFX.inp -13.159626708390483 OK ( 9.50 sec)
G0W0_H2O_PBE_periodic.inp -17.143194694018721 OK ( 5.78 sec)
G0W0_H2O_PBE_pade.inp 16.38 OK ( 8.48 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-gw (24 of 225) done in 70.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-ps-implicit-2-1 (35 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-admm-qps
CH4-ADMMS-stress-tensor-analytical.inp -7.51798083291514 OK ( 5.31 sec)
CH4-ADMMS-stress-tensor-numerical.inp -7.51798083418967 OK ( 14.75 sec)
H2O-ADMMP-OPTX.inp -16.85527517093383 OK ( 1.91 sec)
H2O-ADMMS.inp -16.85334183947315 OK ( 2.67 sec)
H2O-ADMMQ_debug_forces.inp -16.86300163905326 OK ( 16.91 sec)
O2-triplett-ADMMP-debug_forces.inp -28.66538183257201 OK ( 15.93 sec)
O2-triplett-ADMMS.inp -31.21968910666772 OK ( 3.48 sec)
H2O-ADMMS-OPTX.inp -16.85655784132829 OK ( 1.96 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-admm-qps (26 of 225) done in 67.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-rtp-3 (36 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-kp-1
c_1.inp -45.10384659797433 OK ( 4.14 sec)
c_2.inp -45.68042105564130 OK ( 9.44 sec)
c_3.inp -45.66762355620302 OK ( 5.38 sec)
c_4.inp -45.66762355620302 OK ( 5.39 sec)
c_5.inp -46.02680456407411 OK ( 3.02 sec)
c_6.inp -45.65758013581521 OK ( 3.03 sec)
c_gapw.inp -302.06260709119516 OK ( 6.36 sec)
c_gapwxc.inp -45.66746891097510 OK ( 5.83 sec)
cn_1.inp -49.27303763179754 OK ( 6.92 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-kp-1 (28 of 225) done in 54.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-dft-vdw-corr-3 (37 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-rel
h2o-1.inp -75.93975427734890 OK ( 5.44 sec)
h2o-2.inp -75.93978939363605 OK ( 5.04 sec)
h2o-3.inp -75.94441099446392 OK ( 16.46 sec)
h2o-4.inp -75.95959808822361 OK ( 17.03 sec)
h2o-5.inp -75.51398967216912 OK ( 13.73 sec)
Hg_rel.inp -19597.21449930793096 OK ( 24.54 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-rel (25 of 225) done in 85.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/Fist/regtest-opt (38 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/Fist/regtest-7-1
uo2_shell_nve.inp -0.118520798627E+03 OK ( 1.31 sec)
uo2_shell_nve_r.inp -0.118527186788E+03 OK ( 1.62 sec)
uo2_shell_nvt.inp -0.118491617892E+03 OK ( 1.44 sec)
uo2_shell_nvt_res.inp -0.118452233677E+03 OK ( 2.55 sec)
uo2_shell_nvt_res_2.inp -0.118456366184E+03 OK ( 2.54 sec)
uo2_shell_npti_b.inp -0.118474601750E+03 OK ( 1.63 sec)
uo2_shell_npti.inp -0.118479980258E+03 OK ( 1.73 sec)
uo2_shell_npt300.inp -0.118480543474E+03 OK ( 1.57 sec)
uo2_shell_npt_msd.inp -0.118500766505E+03 OK ( 0.15 sec)
uo2_nvt-1.inp -0.148187064345E+02 OK ( 0.21 sec)
uo2_nvt.inp -0.148123953364E+02 OK ( 0.22 sec)
uo2_nvt_0.inp -0.400382176035E+00 OK ( 0.62 sec)
uo2_nvt_1.inp -0.709095213213E+01 OK ( 0.20 sec)
uo2_nvt_2.inp -0.708697516574E+01 OK ( 0.63 sec)
uo2_nvt_3.inp -0.707933127356E+01 OK ( 0.78 sec)
uo2_nvt_4.inp -0.708325654905E+01 OK ( 0.75 sec)
uo2_shell_nvt_shnose.inp -0.118490839488E+03 OK ( 1.48 sec)
uo2_shell_nvt_shnose_r.inp -0.118456979583E+03 OK ( 1.59 sec)
uo2_shell_nvt_shnose_b.inp -0.118480159371E+03 OK ( 1.82 sec)
uo2_shell_nvt_shnose_c.inp -0.118482609833E+03 OK ( 1.80 sec)
uo2_shell_nvt_shnosemass.inp -0.118480159371E+03 OK ( 1.84 sec)
uo2_shell_nvt_shnosemass_r.inp -0.118439337147E+03 OK ( 1.53 sec)
uo2_shell_nve_shnose.inp -0.118486599707E+03 OK ( 2.31 sec)
uo2_shell_nvt_tkind.inp -0.118491617892E+03 OK ( 1.21 sec)
uo2_shell_nvt_tkind_1.inp -0.118491617892E+03 OK ( 1.47 sec)
uo2_shell_nvt_shCSVR.inp -0.118475372005E+03 OK ( 1.50 sec)
uo2_shell_nvt_shCSVR_NOSE.inp -0.118490839488E+03 OK ( 1.54 sec)
uo2_shell_nvt_shCSVR_R.inp -0.118434129293E+03 OK ( 1.43 sec)
uo2_shell_npe_1.inp -0.118520483143E+03 OK ( 1.44 sec)
uo2_shell_npe_2.inp -0.118483192177E+03 OK ( 1.57 sec)
uo2_shell_npe_2res.inp -0.118447611436E+03 OK ( 1.49 sec)
uo2_shell_npe_3.inp -0.118512674801E+03 OK ( 1.54 sec)
uo2_shell_npe_4.inp -0.118512945670E+03 OK ( 1.52 sec)
uo2_shell_npe_5.inp -0.118481755547E+03 OK ( 1.48 sec)
uo2_shell_npe_6.inp -0.118483273824E+03 OK ( 1.61 sec)
uo2_shell_nve_vdt.inp -0.118528714746E+03 OK ( 2.88 sec)
uo2_shell_nve_vdt_r.inp -0.118525319398E+03 OK ( 2.81 sec)
uo2_shell_npt_vdt.inp -0.118264970082E+03 OK ( 2.84 sec)
uo2_shell_npt_vdt_2.inp -0.117998080269E+03 OK ( 2.79 sec)
uo2_shell_nve_dsc.inp -0.117674397581E+03 OK ( 2.16 sec)
uo2_shell_npt_dsc.inp -0.118068236454E+03 OK ( 5.48 sec)
uo2_shell_nve_zbl.inp -0.118482304333E+03 OK ( 2.15 sec)
uo2_shell_nve_cascade.inp -0.118497693908E+03 OK ( 2.17 sec)
UO2-4x4x4-core-forces.inp 0.000000 OK ( 0.61 sec)
UO2-4x4x4-core-shell-debug.inp 0.0000024649 OK ( 0.85 sec)
UO2-4x4x4-shell-forces.inp 0.000000 OK ( 0.57 sec)
UO2-4x4x4-autofit.inp -948.240950199932740 OK ( 0.64 sec)
UO2-2x2x2-conn_user.inp 1 OK ( 0.15 sec)
UO2-2x2x2-conn_user_nvt.inp -0.774510363915E+02 OK ( 0.24 sec)
UO2-2x2x2-coord-0.inp -77.461096471996356 OK ( 0.12 sec)
UO2-2x2x2-coord-1.inp -77.461096471996356 OK ( 0.15 sec)
UO2-2x2x2-coord-2.inp -77.461096471996370 OK ( 0.15 sec)
UO2-2x2x2-coord-3.inp -77.461096471996242 OK ( 0.16 sec)
UO2-2x2x2-coord-scaled-1.inp -77.461096482422874 OK ( 0.16 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/Fist/regtest-7-1 (22 of 225) done in 93.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-hfx-block (39 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-slab
hbn3_1h2o_ff.inp 7.74957218 OK ( 11.43 sec)
hbn3_1h2o_ff_pyz.inp 29.86874422 OK ( 11.43 sec)
hbn3_1h2o_dipcor_ff.inp 13.98724204 OK ( 11.42 sec)
hbn3_1h2o_dipcor_ff_pyz.inp 31.32533897 OK ( 11.37 sec)
hbn3_1h2o_ff_pyz_2dps.inp 30.03290721 OK ( 10.09 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-slab (29 of 225) done in 58.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-ls-rtp (40 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/DFTB/regtest-scc
ch2o-1.inp -5.76250962732555 OK ( 0.57 sec)
ch2o-2.inp -5.75087368892706 OK ( 0.21 sec)
ch2o-3.inp -5.75463060809440 OK ( 0.40 sec)
H+.inp 0.23499952947293 OK ( 0.35 sec)
ch2o-4.inp -5.75087369849484 OK ( 0.31 sec)
ch2o-5.inp -5.75463063389098 OK ( 0.85 sec)
ch2o.inp -5.75087391751537 OK ( 0.16 sec)
ch2o-r.inp -5.75087391754637 OK ( 0.12 sec)
ch2o-p.inp -5.75087391754637 OK ( 0.17 sec)
co.inp -5.04980895105760 OK ( 0.17 sec)
h2o-1.inp -130.55701145714872 OK ( 0.92 sec)
h2o-2.inp -130.54671503307497 OK ( 0.80 sec)
h2o-3.inp -130.53135429262687 OK ( 0.99 sec)
h2o-4.inp -130.55701231386143 OK ( 0.98 sec)
h2o.inp -130.41378146312968 OK ( 0.51 sec)
h2o_hb_corr.inp -12.22019537967386 OK ( 1.37 sec)
ch2o-ot1.inp -5.75817760657271 OK ( 0.21 sec)
ch2o-ot2.inp -5.60300975790436 OK ( 0.18 sec)
ch2o-ot3.inp -5.74238713882779 OK ( 0.20 sec)
ch2o-ot4.inp -5.71482283252281 OK ( 0.22 sec)
ch2o-ot6.inp -5.72519022607777 OK ( 0.20 sec)
h2o-5.inp -130.55701145714872 OK ( 1.11 sec)
test-lsd.inp -5.75878702495204 OK ( 0.56 sec)
fa_atprop.inp -5.75463073188988 OK ( 0.24 sec)
fa2_atprop.inp -5.75087391754637 OK ( 0.16 sec)
h2o_atprop.inp -130.55609251468951 OK ( 2.51 sec)
h2o_md.inp -130.43511524831311 OK ( 1.61 sec)
h2o_emd.inp -4.06522754234820 OK ( 1.57 sec)
h2o_rtp.inp -4.06552855730937 OK ( 0.71 sec)
c2h2_emd_mix.inp -3.91584441338064 OK ( 2.02 sec)
h2o_hb_corr_1.inp -12.22019537967386 OK ( 1.32 sec)
h2o_hb_corr_2.inp -12.22963138552780 OK ( 1.31 sec)
h2o_disp1.inp -130.41378146312971 OK ( 0.57 sec)
h2o_disp2.inp -130.75835628011245 OK ( 0.60 sec)
h2o_disp3.inp -130.76542980403002 OK ( 2.11 sec)
h2o-6.inp -131.25337238175865 OK ( 2.98 sec)
h2o-7.inp -131.26536731088524 OK ( 3.21 sec)
h2o-atprop1.inp -130.77763673429405 OK ( 3.17 sec)
h2o-atprop2.inp -131.68099680786869 OK ( 3.15 sec)
h2o-atprop3.inp -131.33465952358364 OK ( 2.14 sec)
c_kp1.inp -13.76936383448731 OK ( 4.70 sec)
c_kp2.inp -13.76786043591555 OK ( 3.76 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/DFTB/regtest-scc (31 of 225) done in 63.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QMMM/SE/regtest-force-mixing (41 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-mom-2
h2o_pbe0_admm-none_gs.inp -17.24953726498480 OK ( 18.12 sec)
h2o_pbe0_admm-none_mom_s1.inp -16.94460291504248 OK ( 18.62 sec)
h2o_pbe0_admm-none_mom_s2.inp -16.85700206144973 OK ( 21.88 sec)
h2o_pbe0_admm-none_t1.inp -16.95601021348504 OK ( 24.54 sec)
h2o_pbe0_admm-none_mom_t2.inp -16.87732775152199 OK ( 24.75 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-mom-2 (23 of 225) done in 111.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-xc (42 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-gpw-3
H+.inp 0.01842623370778 OK ( 0.47 sec)
H+.TI.inp 0.01842623370778 OK ( 0.47 sec)
He2H-.inp -0.64219584509871 OK ( 0.34 sec)
H+-bloechl.inp 0.01842328533394 OK ( 0.33 sec)
He2H-bloechl-md.inp -0.53855807719401 OK ( 0.74 sec)
He2H-bloechl.inp -0.33998448719900 OK ( 0.38 sec)
H2O-bloechl.inp -17.15579833538230 OK ( 2.60 sec)
H2O-bloechl-Spl.inp -17.15578542659977 OK ( 2.48 sec)
H2O-bloechl-restraint.inp -17.14839328274228 OK ( 2.73 sec)
CN.inp 0.751382 OK ( 0.36 sec)
rsgrid-dist-1.inp -1.71460240489808 OK ( 1.23 sec)
2H2O_bsse.inp -0.000221 OK ( 0.96 sec)
2H2O_bsse_r.inp -0.000221 OK ( 0.67 sec)
3H2O_bsse.inp -1.271091 OK ( 1.80 sec)
3H2O_bsse_multi_LIST.inp -1.271091 OK ( 1.73 sec)
OH-H2O-bsse.inp -0.112213 OK ( 3.64 sec)
H2O-langevin-1.inp -17.14549194477158 OK ( 0.72 sec)
H2O-langevin-2.inp -17.14566019283183 OK ( 0.54 sec)
H2O-ref-1.inp -17.14023455321826 OK ( 0.74 sec)
H2O-ref-2.inp -17.14023455852142 OK ( 0.58 sec)
H2O-ata.inp -17.14619637400245 OK ( 0.63 sec)
CN-lowdin.inp 1.000000 OK ( 0.34 sec)
H-ROKS.inp -0.47437344090953 OK ( 0.52 sec)
N-ROKS.inp -9.72861898224369 OK ( 0.52 sec)
O2-ROKS.inp -31.86289250210088 OK ( 1.79 sec)
H+solv1.inp -0.10460403923645 OK ( 1.54 sec)
H2O-solv.inp -14.76967241572264 OK ( 1.60 sec)
H2O-solv2.inp -14.76967241572266 OK ( 1.65 sec)
H2O-xc_none.inp -13.34544335665419 OK ( 1.29 sec)
dynamics.inp -15.53409412606328 OK ( 0.30 sec)
CH3OH.inp - OK ( 0.39 sec)
rsgrid-dist-2.inp -17.15330028494082 OK ( 1.26 sec)
rsgrid-dist-3.inp -16.47648910363984 OK ( 1.54 sec)
dynamics-2.inp -17.19699427519536 OK ( 1.78 sec)
ghost_overlap.inp -17.10554012837773 OK ( 1.56 sec)
ghost_overlap_vdw.inp -17.10561529908507 OK ( 1.24 sec)
NO2-mulliken.inp 1.000000 OK ( 1.41 sec)
NO2-lowdin.inp 1.000000 OK ( 1.44 sec)
O2-UKS-GPW-relax_multip.inp -31.86509210046756 OK ( 0.51 sec)
H2O-UKS-GPW-relax_multip.inp -17.15478069235403 OK ( 4.34 sec)
O2-UKS-OTdiag-relax_multip.inp -31.86509209571110 OK ( 8.81 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-gpw-3 (32 of 225) done in 71.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-hfx-wfn-fitting (43 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/ATOM/regtest-pseudo
C-HF-q4.inp 0.0493502109 OK ( 11.44 sec)
H-B3LYP-q1.inp 2.5421531102 OK ( 10.48 sec)
O-B97-q6.inp 0.0006817002 OK ( 10.36 sec)
O-PBE0-q6.inp 2055.4452048240 OK ( 17.29 sec)
O_KG.inp 0.9385713054E-01 OK ( 0.10 sec)
C_nlcc_1.inp -6.841350380260 OK ( 0.11 sec)
C_nlcc_2.inp -6.886838336582 OK ( 0.27 sec)
C_nlcc_3.inp 21.5228512904 OK ( 4.30 sec)
C_nlcc_4.inp 1226.0117048562 OK ( 25.97 sec)
upf1.inp -5.352864657647 OK ( 1.26 sec)
upf2.inp -5.363886120380 OK ( 1.15 sec)
ecp1.inp -5.362932801634 OK ( 0.11 sec)
ecp2.inp -5.362932801634 OK ( 0.15 sec)
ecp3.inp -14.882766372379 OK ( 0.16 sec)
C_basis1.inp -37.747721651890 OK ( 0.22 sec)
C_basis2.inp -37.728835366125 OK ( 0.09 sec)
C_basis3.inp -13.923782735900 OK ( 0.21 sec)
C_grb.inp -5.360945665362 OK ( 0.40 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/ATOM/regtest-pseudo (30 of 225) done in 90.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-tddfpt (44 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-ot
C2H4-init.inp -12.67942277363100 OK ( 0.30 sec)
C2H4.inp -13.40449179388862 OK ( 1.27 sec)
He2_ddapc_constraint.inp -5.12409717641064 OK ( 1.37 sec)
He2_ddapc_constraint-2.inp -45.93908015888589 OK ( 1.41 sec)
He2_ddapc_constraint-3.inp -6.83736408162079 OK ( 1.73 sec)
He2_none.inp -5.14307655580282 OK ( 0.73 sec)
He2_none_full_all.inp -5.14633419449009 OK ( 1.65 sec)
He2_none_full_single.inp -5.14635296460521 OK ( 1.50 sec)
He2_none_full_inverse.inp -5.14635321444971 OK ( 1.50 sec)
He2_lumos.inp - OK ( 4.25 sec)
H2O-geo-ot-evals.inp -16.79779944800481 OK ( 0.83 sec)
H2O-geo-ot-mols.inp -33.56384376433812 OK ( 1.64 sec)
H2O-geo-ot-pdos.inp -17.11010055734338 OK ( 2.69 sec)
H2O-geo-pdos.inp -17.11090886162137 OK ( 2.41 sec)
H2O-geo-pdos_comp.inp -17.11090886166301 OK ( 3.72 sec)
H2O-geo-ot-pdos-lumo-comp.inp -17.11010055734331 OK ( 3.80 sec)
H2O-geo-pdos_comp_list.inp -17.11090886166301 OK ( 3.56 sec)
H2O-geo-ot-lumo-all.inp -17.08951216759634 OK ( 2.59 sec)
sic_ddapc_rt.inp -13.49756230158422 OK ( 0.74 sec)
He2_ddapc_constraint-4.inp -5.11306984458362 OK ( 1.35 sec)
H2-BECKE-MD.inp -1.22343353229853 OK ( 5.66 sec)
H2-diffBECKE-ET_coupling.inp -1.24257949981589 OK ( 3.11 sec)
sic_energy.inp -16.68885651999942 OK ( 0.42 sec)
C2H4-elf.inp -13.40989428665456 OK ( 0.93 sec)
He_a_xyz.inp -2.79892971636464 OK ( 0.21 sec)
He_a_xz.inp -2.79892418663782 OK ( 0.22 sec)
He_a_yz.inp -2.79892418663782 OK ( 0.21 sec)
He_a_xy.inp -2.79892418663782 OK ( 0.21 sec)
He_a_x.inp -2.79893091482718 OK ( 0.19 sec)
He_a_y.inp -2.79893091482718 OK ( 0.25 sec)
He_a_z.inp -2.79893091482718 OK ( 0.21 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-ot (33 of 225) done in 61.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-libxc (45 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-sccs-1
H2O_sccs_td_fft.inp -17.22655035812108 OK ( 63.17 sec)
H2O_sccs_td_cd5_fg.inp -17.23617846673195 OK ( 48.24 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-sccs-1 (27 of 225) done in 114.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-ps-implicit-2-2 (46 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-rtp-3
wfn_mix_0.inp -17.19408422718460 OK ( 3.01 sec)
wfn_mix_1.inp -16.04727679179328 OK ( 1.27 sec)
wfn_mix_2.inp -17.19408422718461 OK ( 5.57 sec)
wfn_mix_loc-0.inp -17.18852591875700 OK ( 3.89 sec)
wfn_mix_loc-1.inp -16.86459883778944 OK ( 2.22 sec)
wfn_mix_loc_mark-0.inp -17.18852591875699 OK ( 4.08 sec)
wfn_mix_loc_mark-1.inp -16.75084004876655 OK ( 1.37 sec)
H2O_excit_emd.inp -0.166780672968E+02 OK ( 3.41 sec)
H2O-delta-01.inp -16.81088193410585 OK ( 7.07 sec)
H2O-delta-02.inp -17.17819891050734 OK ( 3.80 sec)
H2O-delta-03.inp -16.81088185881393 OK ( 7.77 sec)
H2O-delta-04.inp -17.17819854564469 OK ( 3.90 sec)
H2O_rtp_dbcsr_gemm.inp -0.171661642587E+02 OK ( 3.29 sec)
H2O_added_mos_emd.inp -17.16616425765394 OK ( 2.01 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-rtp-3 (36 of 225) done in 58.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QMMM/QS/regtest-1 (47 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/Fist/regtest-opt
geo_opt_bfgs.inp -35.282422070543703 OK ( 0.29 sec)
geo_opt_cg_2pnt.inp -35.282422123859661 OK ( 0.26 sec)
geo_opt_cg_fit.inp -35.282422125840128 OK ( 0.54 sec)
geo_opt_cg_gold.inp -35.282422125930680 OK ( 0.45 sec)
geo_opt_lbfgs.inp -35.282422125160885 OK ( 0.20 sec)
cell_opt_direct_bfgs.inp -35.644084205321548 OK ( 0.56 sec)
cell_opt_direct_cg_2pnt.inp -35.644084205340612 OK ( 0.52 sec)
cell_opt_direct_cg_gold.inp -35.644084195146604 OK ( 1.30 sec)
cell_opt_direct_lbfgs.inp -35.644084204264928 OK ( 0.28 sec)
cell_opt_bfgs_geo_opt_bfgs.inp -35.644084174653528 OK ( 1.91 sec)
cell_opt_bfgs_geo_opt_lbfgs.inp -35.644084165633302 OK ( 1.04 sec)
cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -35.644084203938235 OK ( 2.17 sec)
cell_opt_cg_2pnt_geo_opt_lbfgs.inp -35.644084204958155 OK ( 1.78 sec)
cell_opt_lbfgs_geo_opt_lbfgs.inp -35.644084198429880 OK ( 0.74 sec)
cs_geo_opt_bfgs.inp -34.165775691654950 OK ( 0.38 sec)
cs_geo_opt_cg_2pnt.inp -34.165775860242015 OK ( 0.36 sec)
cs_geo_opt_cg_fit.inp -34.165775838192218 OK ( 0.72 sec)
cs_geo_opt_cg_gold.inp -34.165775835825677 OK ( 0.70 sec)
cs_geo_opt_lbfgs.inp -34.165775670048312 OK ( 0.16 sec)
cs_cell_opt_direct_bfgs.inp -34.187395867233505 OK ( 0.48 sec)
cs_cell_opt_direct_cg_2pnt.inp -34.187395869049041 OK ( 0.41 sec)
cs_cell_opt_direct_cg_gold.inp -34.187395868578768 OK ( 1.12 sec)
cs_cell_opt_direct_lbfgs.inp -34.187395866212150 OK ( 0.23 sec)
cs_cell_opt_bfgs_geo_opt_bfgs.inp -34.187394923767862 OK ( 0.84 sec)
cs_cell_opt_bfgs_geo_opt_lbfgs.inp -34.187395701728292 OK ( 0.60 sec)
cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -34.187395859431888 OK ( 1.11 sec)
cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp -34.187395865572981 OK ( 0.90 sec)
cs_cell_opt_lbfgs_geo_opt_lbfgs.inp -34.187395783579817 OK ( 0.62 sec)
mc_cs_geo_opt_lbfgs.inp -136.663104867266696 OK ( 0.33 sec)
cell_sym_cubic.inp -129.122479134271543 OK ( 1.20 sec)
cell_sym_hexagonal.inp -129.052065332614148 OK ( 1.38 sec)
cell_sym_monoclinic.inp -129.286370335670171 OK ( 1.34 sec)
cell_sym_monoclinic_gamma_ab.inp -129.236926702913991 OK ( 1.20 sec)
cell_sym_none.inp -129.286370296794246 OK ( 1.31 sec)
cell_sym_orthorhombic.inp -129.286369453626776 OK ( 1.21 sec)
cell_sym_rhombohedral.inp -129.034371050828838 OK ( 1.03 sec)
cell_sym_tetragonal_ab.inp -129.236924321199780 OK ( 1.06 sec)
cell_sym_tetragonal_ac.inp -129.221951267991784 OK ( 1.18 sec)
cell_sym_tetragonal_bc.inp -129.123186086819032 OK ( 1.04 sec)
cell_sym_tetragonal.inp -129.236924321199780 OK ( 1.12 sec)
cell_sym_triclinic.inp -129.286370339497239 OK ( 1.34 sec)
cell_opt_constraint_none.inp -1210.562919201792965 OK ( 0.86 sec)
cell_opt_constraint_xy.inp -1210.460826328452640 OK ( 1.06 sec)
cell_opt_constraint_z.inp -1210.524637046745511 OK ( 0.80 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/Fist/regtest-opt (38 of 225) done in 53.00 sec
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-gpw-1
Ar.inp -21.04944232945007 OK ( 0.52 sec)
NO2_lsd.inp -41.80953286582600 OK ( 1.26 sec)
Ar-2.inp -21.04944232945007 OK ( 0.60 sec)
Ar-3.inp -21.04610871679238 OK ( 0.40 sec)
H2O_tddfpt.inp - OK ( 1.99 sec)
H2O-tddfpt-saop.inp -17.25120086999038 OK ( 4.71 sec)
Ar-4.inp -21.02354170107185 OK ( 0.99 sec)
Ar-5.inp -20.99356122927999 OK ( 0.44 sec)
pyridine.inp -57.88808974545671 OK ( 1.17 sec)
Ar-12.inp -20.98454532826575 OK ( 0.19 sec)
Ar-6.inp -63.10192149441766 OK ( 0.35 sec)
Ar-7.inp -63.10192149441762 OK ( 0.30 sec)
Ar-8.inp -63.10192149441763 OK ( 0.35 sec)
Ar-9.inp -63.29915445065509 OK ( 0.52 sec)
Ar-10.inp -63.29916457180836 OK ( 0.44 sec)
Ar-11.inp -63.29916457180836 OK ( 0.49 sec)
Ar-13.inp -21.19887771998749 OK ( 1.18 sec)
K2.inp -0.37652979110029 OK ( 0.79 sec)
H2.inp -1.06345574964568 OK ( 0.22 sec)
H2O-geoopt.inp -17.15265558923487 OK ( 1.07 sec)
H2O-fixed.inp -17.15247383311389 OK ( 1.19 sec)
h2o_dip_berry.inp 2.91646264 OK ( 0.43 sec)
h2o_dip_iso.inp 2.88539712 OK ( 0.43 sec)
H2-inpp.inp - OK ( 0.32 sec)
vdW_PP_GRIMME.inp -0.00291071418172 OK ( 0.39 sec)
core_pp_1.inp -17.06757315994577 OK ( 0.24 sec)
core_pp_2.inp -16.52445513774771 OK ( 0.29 sec)
vdW_PP_GRIMME_p1.inp -0.00136518419307 OK ( 0.10 sec)
vdW_PP_GRIMME_p2.inp -0.03685997321302 OK ( 0.37 sec)
Ar-fine-1.inp -21.10344502369167 OK ( 0.26 sec)
H2O-none.inp -17.64549036281212 OK ( 0.23 sec)
H2O-noheader.inp -17.64549036281212 OK ( 0.25 sec)
h4.t1.inp -2.09271001057167 OK ( 0.29 sec)
h4.t2.inp -1.16908577342979 OK ( 0.34 sec)
h4.t3.inp -2.02728809228231 OK ( 0.31 sec)
h4.t4.inp 2.20545334176720 OK ( 0.38 sec)
h4.t5.inp -2.09271001057167 OK ( 0.29 sec)
h2.t1.inp -1.13667556231480 OK ( 3.19 sec)
h2.t2.inp -1.13667556231480 OK ( 2.80 sec)
Li2-0-SCF-PBE.inp -3.49794779473778 OK ( 15.99 sec)
Li2-1-nSCF-EV.inp -3.56444711606907 OK ( 0.57 sec)
Li2-2-nSCF-EV93.inp -3.88603502173859 OK ( 0.65 sec)
Li2-3-nSCF-EV93.inp 0.054495957291 OK ( 0.61 sec)
Li2-4-nSCF-EV93.inp -0.128988862489 OK ( 0.57 sec)
Ne_debug.inp -34.33457110273915 OK ( 1.82 sec)
ghost_md.inp 0.00000000000000 OK ( 2.22 sec)
hf.inp -19.51410589751241 OK ( 0.27 sec)
He_PBE.inp -1.14398524502663 OK ( 0.59 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-gpw-1 (34 of 225) done in 69.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-gpw-6-2 (48 of 225)
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/Fist/regtest-12 (49 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-dft-vdw-corr-3
argon05.inp -85.03330689863472 OK ( 3.51 sec)
argon06.inp -85.19494678038046 OK ( 1.87 sec)
argon07.inp -85.02985036033698 OK ( 3.90 sec)
argon08.inp -85.02799062194978 OK ( 3.84 sec)
argon09.inp -85.03363749273637 OK ( 2.46 sec)
argon10.inp -85.03362446827006 OK ( 2.34 sec)
argon11.inp -84.67837136880722 OK ( 4.31 sec)
argon12.inp -84.67843111971389 OK ( 5.62 sec)
argon13.inp -84.82011278065337 OK ( 3.29 sec)
argon14.inp -84.69943316186338 OK ( 2.52 sec)
argon-beef.inp -42.46387625350555 OK ( 8.74 sec)
dftd3bj_t1.inp -0.00355123783846 OK ( 0.29 sec)
dftd3bj_t2.inp -0.05897356220363 OK ( 1.53 sec)
dftd3bj_t3.inp -0.00112424003807 OK ( 5.67 sec)
dftd3bj_t4.inp -84.2983390350 OK ( 2.98 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-dft-vdw-corr-3 (37 of 225) done in 59.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-lvlshift (50 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-hfx-block
H2-block-01.inp -5.92585104414318 OK ( 8.43 sec)
H2-block-02.inp -5.92585104414318 OK ( 8.47 sec)
H2-block-03.inp -5.92585104414318 OK ( 8.33 sec)
H2-block-04.inp -5.92585104414318 OK ( 8.46 sec)
H2-block-05.inp -6.05772455347402 OK ( 1.96 sec)
H2-block-06.inp -5.79943194406143 OK ( 15.06 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-hfx-block (39 of 225) done in 54.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-plus_u (51 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-ps-implicit-2-1
H2O_periodic.inp -17.23756095070140 OK ( 30.28 sec)
H2plus2_implicit_md.inp -0.480570779543834 OK ( 20.14 sec)
Hplus_dbl_cstr_md.inp -0.240556884150053 OK ( 11.65 sec)
H2O_dbl_cstr_otcg.inp -17.21985837791343 OK ( 12.80 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-ps-implicit-2-1 (35 of 225) done in 77.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-embed (52 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QMMM/SE/regtest-force-mixing
Lysozyme_small_NVT.inp -0.664207876421E+03 OK ( 34.52 sec)
tyrosine_NVT.inp -0.481716059883E+03 OK ( 7.53 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QMMM/SE/regtest-force-mixing (41 of 225) done in 44.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-ps-implicit-1-3 (53 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-ls-rtp
H2O-ls-emd.inp -17.08906866055441 OK ( 2.67 sec)
H2O-ls-emd-ewindow.inp 0.05293806657574 OK ( 1.86 sec)
H2O-ls-emd-ngs.inp -17.02550719708634 OK ( 0.98 sec)
H2O-ls-rtp-bch.inp -17.08907706661396 OK ( 1.11 sec)
H2O-ls-rtp.inp -17.08907732640686 OK ( 1.97 sec)
H2O-ls-rtp-scf-restart.inp -17.08907732640687 OK ( 0.55 sec)
H2O-ls-emd-scf-restart.inp -17.08906866055441 OK ( 0.75 sec)
H2O-ls-emd-mcweeny.inp -17.08906866055441 OK ( 2.35 sec)
H2O-ls-emd-mcweeny-rt-restart.inp -17.08905987335997 OK ( 0.81 sec)
emd-KG.inp -18.11820168793887 OK ( 1.38 sec)
H2plus-ls-rtp.inp -0.52809706445746 OK ( 1.29 sec)
H2plus-ls-rtp2.inp -0.53624161700164 OK ( 1.13 sec)
H2O-ls-emd-mixing.inp -17.08894042536052 OK ( 3.88 sec)
Ar_mixed_aa_planar-rtp-osc-field.inp -21.07372556817138 OK ( 42.93 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-ls-rtp (40 of 225) done in 69.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-admm-4 (54 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-xc
1He_PBE.inp -2.892132544940 OK ( 0.07 sec)
1He_PBEsol.inp -2.857059742372 OK ( 0.10 sec)
1He_PBE0.inp -2.894541926125 OK ( 0.06 sec)
1He_PBEsol0.inp -2.870771313275 OK ( 0.08 sec)
3He_PBE.inp -1.898978064584 OK ( 0.09 sec)
3He_PBEsol.inp -1.865368393941 OK ( 0.08 sec)
3He_PBE0.inp -1.898189558770 OK ( 0.09 sec)
3He_PBEsol0.inp -1.874085008704 OK ( 0.09 sec)
1Ne_PBE.inp -128.831202892088 OK ( 0.08 sec)
1Ne_PBEsol.inp -128.492082107564 OK ( 0.07 sec)
1Ne_PBE0.inp -128.836041444428 OK ( 0.09 sec)
1Ne_PBEsol0.inp -128.596981446280 OK ( 0.08 sec)
1H2_PBE.inp -1.15888443194966 OK ( 9.46 sec)
3H2_PBE.inp -0.79527067237464 OK ( 16.56 sec)
1H2_PBEsol.inp -1.14060061541862 OK ( 9.48 sec)
3H2_PBEsol.inp -0.77570074529718 OK ( 15.94 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-xc (42 of 225) done in 58.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/ATOM/regtest-1 (55 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-hfx-wfn-fitting
CH3-HSE06.inp -7.36850965923351 OK ( 8.04 sec)
CH3-PBE0.inp -7.36936248122534 OK ( 5.82 sec)
CH3-PBE0_TC.inp -7.35880128604832 OK ( 14.20 sec)
CH4-HSE06.inp -8.07752172788646 OK ( 4.92 sec)
CH4-PBE0.inp -8.07859057532620 OK ( 4.05 sec)
CH4-PBE0_TC.inp -8.06493647364567 OK ( 8.54 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-hfx-wfn-fitting (43 of 225) done in 49.00 sec
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/Pimd
h2o_pint_fist_nose.inp 1.0721132870718034E-002 OK ( 0.18 sec)
h2o_pint_fist_nose_restart.inp 1.0723685835629444E-002 OK ( 0.15 sec)
h2o_pint_qs_nve.inp -17.137404051108707 OK ( 3.46 sec)
h2o_pint_qs_nose.inp -17.129537082523989 OK ( 3.46 sec)
h2o_pint_qs_nose_restart.inp -17.129536881299671 OK ( 3.65 sec)
h2o_pint_exact_harm.inp 2.8526159182178002E-003 OK ( 0.14 sec)
h2o_pint_rpmd.inp 1.1503487725277777E-002 OK ( 0.16 sec)
he32_only.inp -6.8167031351590106E-005 OK ( 22.27 sec)
he32_only_restart.inp -7.0396186371849724E-005 OK ( 22.24 sec)
water-in-helium.inp 1.0713913726284436E-003 OK ( 22.42 sec)
water-in-helium-restart.inp 1.0717908679185682E-003 OK ( 22.32 sec)
water-in-helium-lastforce.inp 1.0714865845104504E-003 OK ( 22.27 sec)
water-micro-helium.inp 1.0713521578215538E-003 OK ( 20.20 sec)
w512_pint_nose.inp 9.5780711530210247 OK ( 1.15 sec)
w512_pint_gle.inp -3.5646497002020983 OK ( 1.72 sec)
w512_pint_pile.inp 0.86626194213387819 OK ( 2.08 sec)
w512_pint_piglet.inp 74.121568533146188 OK ( 14.16 sec)
w512_pint_qtb_fp0.inp 0.74500234403947374 OK ( 2.50 sec)
w512_pint_qtb_fp1.inp 0.69230596409658318 OK ( 2.57 sec)
w512_pint_qtb_fp1-1.restart 1.2482810107955622 OK ( 2.95 sec)
centroid_velocity_init.inp 0.32999751991202314 OK ( 0.32 sec)
he32_density.inp -6.8167031351590106E-005 OK ( 3.06 sec)
he32_only_worm.inp 1.9115591620126446 OK ( 13.13 sec)
he32_only_worm_restart.inp 1.7411512073586788 OK ( 12.85 sec)
water-in-helium-worm.inp 1.1453624372292848 OK ( 12.59 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/Pimd (6 of 225) done in 249.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-gw-ic-model (56 of 225)
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-almo-md (57 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-tddfpt
H2O_tddfpt-s-1.inp 0.604250E+00 OK ( 2.17 sec)
H2O_tddfpt-t-1.inp 0.300284E+00 OK ( 2.90 sec)
NO_tddfpt-s-1.inp 0.399639E+00 OK ( 7.19 sec)
NO_tddfpt-t-1.inp 0.375287E+00 OK ( 6.90 sec)
H2O_tddfpt-s-2.inp 0.547986E+00 OK ( 2.18 sec)
H2O_tddfpt-t-2.inp 0.548674E+00 OK ( 2.36 sec)
NO_tddfpt-t-2.inp 0.409701E+00 OK ( 7.09 sec)
H2O_tddfpt-s-3.inp 0.549866E+00 OK ( 1.98 sec)
H2O_tddfpt-t-3.inp 0.588369E+00 OK ( 2.75 sec)
NO_tddfpt-s-3.inp 0.504788E+00 OK ( 5.60 sec)
NO_tddfpt-t-3.inp 0.443382E+00 OK ( 7.16 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-tddfpt (44 of 225) done in 53.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-pao-1 (58 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-libxc
H2O-hybrid-b3lyp_libxc_uks.inp -76.41035425153540 OK ( 3.06 sec)
H2O_pbe_libxc_tddfpt-s.inp -17.23116251469095 OK ( 2.26 sec)
H2O_lda_libxc_tddfpt-s.inp -17.13289833454130 OK ( 2.06 sec)
H2O_pbe_libxc_tddfpt-t_uks.inp -17.23116251473406 OK ( 4.52 sec)
H2O-hybrid-b3lyp_libxc.inp -76.41035425153538 OK ( 2.16 sec)
H2O_lda_libxc_tddfpt-t_uks.inp -17.13289833454520 OK ( 3.92 sec)
H2O-tpssx_libxc.inp -33.88300963207325 OK ( 1.48 sec)
diamond_br89_libxc_uks.inp -11.06581602231670 OK ( 17.37 sec)
diamond_br89_libxc.inp -11.06581602231670 OK ( 8.91 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-libxc (45 of 225) done in 50.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-ri-mp2 (59 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-gpw-6-2
si8_noort_broy_wc_jacobi_all.inp 121.0552249428 OK ( 7.28 sec)
si8_noort_broy_wc_jacobi_ene2.inp 46.9885698930 OK ( 7.17 sec)
si8_noort_broy_wc_jacobi_ene1.inp 153.0248271783 OK ( 7.18 sec)
si8_noort_broy_wc_direct_ene.inp 555.1772162568 OK ( 7.34 sec)
si8_lsd_broy_stm.inp -30.92831593721606 OK ( 3.22 sec)
si8_lsd_broy_wc_ene.inp 1440.4657859575 OK ( 2.65 sec)
si8_lsd_broy_wc.inp 2032.3804967161 OK ( 2.75 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-gpw-6-2 (48 of 225) done in 41.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-almo-2 (60 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/Fist/regtest-12
water_3_dist_2.inp -0.146090953012E-03 OK ( 0.76 sec)
water_3_dist_3.inp 0.125671951245E-02 OK ( 0.73 sec)
water32_hbonds_3.inp -0.153983716098E-01 OK ( 0.18 sec)
water32_hbonds_4.inp -0.306067373566E-01 OK ( 0.12 sec)
water_massive.inp -0.643671129960E+01 OK ( 0.48 sec)
water_3_dist_startC.inp -0.145189973904E-03 OK ( 0.91 sec)
acn-3.inp - OK ( 0.75 sec)
H2O-fixd-rest.inp 0.270339895452E-02 OK ( 0.18 sec)
H2O-fixd-rest-2.inp 0.113616767819E-02 OK ( 0.12 sec)
H2O-restraint_1.inp 0.302410439733E-02 OK ( 0.19 sec)
H2O-restraint_2.inp 0.549027732099E-02 OK ( 0.19 sec)
ethene_colv3.inp 0.444220660417E-02 OK ( 0.42 sec)
nh3_4x6_fixd.inp -0.614486476805E+00 OK ( 0.35 sec)
water_3_g3x3_fxd.inp -0.151680542408E-03 OK ( 0.51 sec)
test_pair.inp -0.138093943980071 OK ( 0.10 sec)
test_ub1.inp 3.217393655177664 OK ( 0.09 sec)
test_ub2.inp 2.580760859555949 OK ( 0.07 sec)
mfi.inp 0.433855168086E+00 OK ( 0.59 sec)
water_3_dist_inter.inp 0.313590831335E-02 OK ( 0.95 sec)
water_3_dist_inter2.inp -0.150416431078E-03 OK ( 0.86 sec)
water_3_dist_mix.inp 0.237036295788E-02 OK ( 0.91 sec)
H2O-constr_1_ext.inp -0.215250233164E-04 OK ( 0.11 sec)
H2O-restraint_1_ext.inp 0.302410439733E-02 OK ( 0.13 sec)
nh3_4x6_ext.inp -0.448911308961E+00 OK ( 0.24 sec)
nh3_r4x6_ext.inp -0.448319509376E+00 OK ( 0.25 sec)
water_3_g3x3_ext.inp 0.385661810330E-02 OK ( 0.72 sec)
water_3_rg3x3_ext.inp 0.113447756830E-02 OK ( 0.75 sec)
H2OFe-5_75-3.inp -0.468442186412E+01 OK ( 0.51 sec)
H2OFe-5_75-4.inp -0.463709905128E+01 OK ( 0.48 sec)
H2OFe-5_75-5.inp -0.463709905128E+01 OK ( 0.47 sec)
H2OFe-5_75-6.inp -0.484120270229E+01 OK ( 0.49 sec)
H2OFe-5_75-7.inp -0.506501402353E+01 OK ( 0.51 sec)
water_3_dist_2_restr.inp 0.705966204146E-03 OK ( 0.81 sec)
interface.inp -0.582242994901E+00 OK ( 0.13 sec)
interface-2.inp - OK ( 0.08 sec)
mfi_geo.inp 0.1229559807 OK ( 0.35 sec)
mfi_geo2.inp 0.0119785072 OK ( 0.60 sec)
mfi_geo3.inp 0.0000039863 OK ( 0.83 sec)
nh3_fixd_x.inp -0.551955955308E+00 OK ( 0.37 sec)
nh3_fixd_xy.inp -0.558215902527E+00 OK ( 0.41 sec)
nh3_fixd_y.inp -0.546765909699E+00 OK ( 0.38 sec)
nh3_fixd_z.inp -0.558873806830E+00 OK ( 0.42 sec)
argon_opt_cell.inp -0.1961398076 OK ( 5.89 sec)
argon_opt_cell_ks.inp -0.1951725528 OK ( 4.42 sec)
argon_opt_cell_md.inp 0.1617110873 OK ( 0.67 sec)
Si_tersoff.inp -4.9278652447 OK ( 2.23 sec)
nptf_ortho.inp -0.168009364646E+01 OK ( 0.36 sec)
nptf_ortho_screen.inp -0.168087079556E+01 OK ( 0.34 sec)
bonded-1.inp 0.163326996014E-02 OK ( 0.14 sec)
bonded-2.inp -0.321706670827E+00 OK ( 0.17 sec)
ch4legendre.inp 0.000337730329915 OK ( 0.09 sec)
bonded-3.inp 0.168535489010E-02 OK ( 0.11 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/Fist/regtest-12 (49 of 225) done in 52.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-nonortho (61 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-plus_u
H2O-rks-diag.inp 0.00810388133890 OK ( 1.39 sec)
H2O-rks-otcg.inp 0.00810424613045 OK ( 1.83 sec)
H2O-uks-diag.inp 0.00708260994985 OK ( 1.29 sec)
H2O-uks-otcg.inp 0.00708256763665 OK ( 2.04 sec)
H2O-rks-diag-mulliken.inp 0.04016461184311 OK ( 1.42 sec)
H2O-rks-otcg-mulliken.inp 0.04016161498522 OK ( 1.94 sec)
H2O-uks-diag-mulliken.inp 0.04340477284228 OK ( 1.42 sec)
H2O-uks-otcg-mulliken.inp 0.04340807278499 OK ( 1.88 sec)
H2O-rks-diag-lowdin.inp 0.03063888608545 OK ( 0.65 sec)
H2O-rks-otcg-lowdin.inp 0.03063889566711 OK ( 0.22 sec)
H2O-uks-diag-lowdin.inp 0.03279091877276 OK ( 0.82 sec)
H2O-uks-otcg-lowdin.inp 0.03279099850665 OK ( 0.89 sec)
H2O-rks-u_ramping.inp 0.04016157897757 OK ( 4.08 sec)
H2O-uks-u_ramping.inp 0.04016672592274 OK ( 7.10 sec)
H2O-rks-u_ramping_reset.inp 0.04016030360921 OK ( 6.20 sec)
H2O-uks-u_ramping_reset.inp 0.04016518531475 OK ( 10.34 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-plus_u (51 of 225) done in 50.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-gapw-4 (62 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QMMM/QS/regtest-1
Ar-qmmm.inp -5.23877205271773 OK ( 0.45 sec)
H2O-qmmm-gauss-1.inp -16.70851092183909 OK ( 3.58 sec)
H2O-qmmm-gauss-2.inp -16.86188849951898 OK ( 0.61 sec)
H2O-qmmm-gauss-3.inp -16.83342020737358 OK ( 0.79 sec)
H2O-qmmm-gauss-4.inp -16.8201504947 OK ( 1.27 sec)
H2O-qmmm-gauss-5.inp -16.86188849951898 OK ( 0.54 sec)
H2O-qmmm-gauss-6.inp -16.78375982392698 OK ( 0.48 sec)
H2O-qmmm-gauss-7.inp -16.89896479547880 OK ( 0.56 sec)
H2O-qmmm-gauss-8.inp -16.87501328402681 OK ( 0.53 sec)
H2O-qmmm-gauss-9.inp -16.69361998788066 OK ( 0.47 sec)
H2O-qmmm-gauss-10.inp -16.76034008277381 OK ( 0.48 sec)
H2O-qmmm-gauss-11.inp -16.5977721447 OK ( 0.79 sec)
H2O-qmmm-gauss-12.inp -16.85836829399452 OK ( 0.59 sec)
H2O-qmmm-gauss-13.inp -16.67363982385440 OK ( 1.36 sec)
H2O-qmmm-none-1.inp -16.8984814277 OK ( 0.96 sec)
H2O-qmmm-gauss-14.inp -17.1808434448 OK ( 2.15 sec)
H2O-qmmm-gauss-15.inp -17.1591059585 OK ( 0.56 sec)
H2O-qmmm-gauss-16.inp -17.1808130385 OK ( 0.97 sec)
H2O-qmmm-gauss-17.inp -17.1808263887 OK ( 0.90 sec)
H2O-qmmm-gauss-18.inp -17.4328106395 OK ( 1.52 sec)
H2O-qmmm-gauss-19.inp -17.4328106395 OK ( 1.51 sec)
H2O-qmmm-none-force-mixing-1.inp -33.47241414134169 OK ( 10.86 sec)
H2O-qmmm-gauss-force-mixing-1.inp -50.19552620359775 OK ( 16.45 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QMMM/QS/regtest-1 (47 of 225) done in 57.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QMMM/SE/regtest (63 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-lvlshift
c2h2-gpw-inverse.inp -12.47387109222237 OK ( 6.68 sec)
c2h2-gpw-inverse.inp 0.261219 OK ( 6.69 sec)
c2h2-gpw-off.inp -12.47387109222236 OK ( 6.22 sec)
c2h2-gpw-off.inp 0.261219 OK ( 5.72 sec)
c2h2-gpw-reduce.inp -12.47387109222236 OK ( 7.43 sec)
c2h2-gpw-reduce.inp 0.261219 OK ( 7.90 sec)
c2h2-gpw-restore.inp -12.47387109222237 OK ( 8.18 sec)
c2h2-gpw-restore.inp 0.261219 OK ( 8.06 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-lvlshift (50 of 225) done in 61.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/Fist/regtest-7-2 (64 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-admm-4
H2+-BLOCKED-PURIFY-BLOCKED.inp -0.49553675525916 OK ( 3.33 sec)
2H2O-BLOCKED-PURIFY-OFF.inp -34.07703448824593 OK ( 2.52 sec)
2H2O-BLOCKED-PURIFY-FULL.inp -34.07711205540839 OK ( 2.51 sec)
2H2O-BLOCKED-PURIFY-BLOCKED.inp -34.07703448824592 OK ( 2.90 sec)
MD-1.inp -8.09070010119073 OK ( 11.74 sec)
MD-2_OT.inp -8.08815690682815 OK ( 11.83 sec)
MD-2_no_OT.inp -8.08817594712532 OK ( 11.83 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-admm-4 (54 of 225) done in 50.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-nmr-uks-1 (65 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-almo-md
almo-md-full-scf.inp -136.705839382378059 OK ( 8.44 sec)
almo-md-full-x-then-scf.inp -136.986078990745739 OK ( 13.46 sec)
almo-md-no-aspc.inp -136.473484270841311 OK ( 4.92 sec)
xalmo-scf-md.inp -136.705596677639903 OK ( 9.24 sec)
almo-md.inp -136.622582483295872 OK ( 5.45 sec)
almo-md-wannier.inp -136.473478972232215 OK ( 3.53 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-almo-md (57 of 225) done in 48.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-hfx-periodic (66 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-gw-ic-model
IC_no_wf_update.inp 2.40 OK ( 26.57 sec)
IC_wavefunction_update.inp -2.50 OK ( 25.70 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-gw-ic-model (56 of 225) done in 54.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-hybrid-4 (67 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-nonortho
graphite.inp -0.192814784285E+02 OK ( 0.77 sec)
graphite2.inp -0.192700098458E+02 OK ( 0.87 sec)
graphite3.inp -0.192814784286E+02 OK ( 0.82 sec)
graphite-stm.inp - OK ( 5.87 sec)
graphite-lumo.inp -15.517030 OK ( 1.61 sec)
graph_b111.inp 2.15955385E+01 OK ( 7.74 sec)
graph_b111_gapw.inp 1.70661153E+01 OK ( 9.88 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-nonortho (61 of 225) done in 31.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-gapw (68 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-ps-implicit-2-2
H2O_mixed_periodic_aa_planar.inp -17.23324647332139 OK ( 30.15 sec)
H2O_mixed_periodic_planar.inp -17.23057682359851 OK ( 42.51 sec)
H2O_spatial_rho_dep_dielec.inp -17.22446450192276 OK ( 14.99 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-ps-implicit-2-2 (46 of 225) done in 89.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-nmr-6 (69 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-pao-1
H2_ref.inp -1.160920966911985 OK ( 0.82 sec)
H2_pao_exp.inp -1.160920889690758 OK ( 7.85 sec)
H2_pao_fock.inp -1.160920879044125 OK ( 6.97 sec)
H2_pao_rotinv.inp -1.160920882471345 OK ( 2.48 sec)
H2_pao_gth.inp -1.160920853944836 OK ( 4.96 sec)
H2_pao_MD.inp -0.116085622093E+01 OK ( 3.77 sec)
H2_pao_exp_checkgrad.inp - OK ( 1.18 sec)
H2_pao_fock_checkgrad.inp - OK ( 2.07 sec)
H2_pao_rotinv_checkgrad.inp - OK ( 1.37 sec)
H2_pao_gth_checkgrad.inp - OK ( 3.80 sec)
H2_pao_fock_checkforces.inp - OK ( 2.88 sec)
H2_pao_rotinv_checkforces.inp - OK ( 2.53 sec)
H2O_hybrid_ML.inp -17.187378917485816 OK ( 1.11 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-pao-1 (58 of 225) done in 47.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-ot-1 (70 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/ATOM/regtest-1
Ac.inp -24338.791030114258 OK ( 0.10 sec)
Ag.inp -5315.691187428891 OK ( 0.35 sec)
Al.inp -242.815232497783 OK ( 0.27 sec)
Am.inp -30427.792798442479 OK ( 0.41 sec)
Ar.inp -526.694446799815 OK ( 0.27 sec)
As.inp -2260.822276847688 OK ( 0.32 sec)
At.inp -21838.167125322940 OK ( 0.10 sec)
Au.inp -19017.203789898314 OK ( 0.15 sec)
Ba.inp -8135.267022793075 OK ( 0.19 sec)
Be.inp -12.028666750855 OK ( 0.14 sec)
Bi.inp -21538.492056252675 OK ( 0.47 sec)
B.inp -24.642996122824 OK ( 0.31 sec)
Bk.inp -29092.102935137013 OK ( 0.27 sec)
Br.inp -2573.230344502087 OK ( 0.11 sec)
Ca.inp -36.624348718726 OK ( 0.11 sec)
Cd.inp -4755.162250522531 OK ( 0.09 sec)
Ce.inp -7580.953295739657 OK ( 0.11 sec)
Cf.inp -32945.088998311185 OK ( 0.15 sec)
C.inp -37.800453482378 OK ( 0.25 sec)
Cl.inp -12.014421996940 OK ( 0.18 sec)
Cm.inp -32145.587504855437 OK ( 0.17 sec)
Co.inp -1380.064008932948 OK ( 0.22 sec)
Cr.inp -1048.280115347605 OK ( 0.24 sec)
Cs.inp -7783.852858867007 OK ( 0.42 sec)
Cu.inp -1664.363882422079 OK ( 0.44 sec)
Dy.inp -12505.237590709949 OK ( 0.28 sec)
Er.inp -13458.562631209208 OK ( 0.34 sec)
Es.inp -29422.852775270818 OK ( 0.07 sec)
Eu.inp -11103.332486243087 OK ( 0.42 sec)
Fe.inp -1271.081732376033 OK ( 0.10 sec)
F.inp -24.155930244393 OK ( 0.13 sec)
Fm.inp -31274.345815344819 OK ( 0.28 sec)
Fr.inp -24256.533496930435 OK ( 0.23 sec)
Ga.inp -141.305136524845 OK ( 0.14 sec)
Gd.inp -10382.687670791609 OK ( 0.14 sec)
Ge.inp -2076.605271023532 OK ( 0.28 sec)
He.inp -2.855160426154 OK ( 0.10 sec)
Hf.inp -14315.157855084746 OK ( 0.21 sec)
Hg.inp -18489.969415112322 OK ( 0.42 sec)
H.inp -0.457648648451 OK ( 0.06 sec)
Ho.inp -12061.463640656399 OK ( 0.28 sec)
I.inp -6277.337937891350 OK ( 0.10 sec)
In.inp -5742.002592064541 OK ( 0.36 sec)
Ir.inp -16809.392853649308 OK ( 0.38 sec)
K.inp -599.894767798057 OK ( 0.11 sec)
Kr.inp -1202.238539503375 OK ( 0.14 sec)
La.inp -8907.178393448346 OK ( 0.14 sec)
Li.inp -7.448964316275 OK ( 0.09 sec)
Lr.inp -33560.761446558514 OK ( 0.17 sec)
Lu.inp -13847.754838320079 OK ( 0.12 sec)
Md.inp -32034.920390459054 OK ( 0.16 sec)
Mg.inp -199.838235999815 OK ( 0.11 sec)
Mn.inp -1148.426745992365 OK ( 0.24 sec)
Mo.inp -7.280764062212 OK ( 0.12 sec)
Na.inp -162.164361900047 OK ( 0.44 sec)
Nb.inp -3788.706944734584 OK ( 0.17 sec)
Nd.inp -9285.360557295506 OK ( 0.30 sec)
Ne.inp -128.784840363445 OK ( 0.32 sec)
Ni.inp -1507.584369129009 OK ( 0.20 sec)
N.inp -54.324392743876 OK ( 0.09 sec)
No.inp -32781.062987847057 OK ( 0.13 sec)
Np.inp -26324.227023421747 OK ( 0.16 sec)
O.inp -74.916452218172 OK ( 0.12 sec)
Os.inp -16293.593739778960 OK ( 0.20 sec)
Pa.inp -25009.637645804385 OK ( 0.27 sec)
Pb.inp -19523.620036653567 OK ( 0.44 sec)
Pd.inp -4937.941493761945 OK ( 0.40 sec)
P.inp -341.025422074611 OK ( 0.41 sec)
Pm.inp -9651.249736044860 OK ( 0.24 sec)
Po.inp -20670.502303047513 OK ( 0.25 sec)
Pr.inp -8895.969300207920 OK ( 0.21 sec)
Pt.inp -16995.855824396440 OK ( 0.19 sec)
Pu.inp -27028.459891878792 OK ( 0.39 sec)
Ra.inp -14723.104398983785 OK ( 0.12 sec)
Rb.inp -2936.319637163679 OK ( 0.33 sec)
Re.inp -15779.783125021524 OK ( 0.14 sec)
Rh.inp -4682.991529519692 OK ( 0.16 sec)
Rn.inp -21819.776384259465 OK ( 0.30 sec)
Ru.inp -4438.882360361497 OK ( 0.22 sec)
Sb.inp -6310.230407621437 OK ( 0.22 sec)
Sc.inp -758.665287388329 OK ( 0.22 sec)
Se.inp -2401.120959563842 OK ( 0.39 sec)
Si.inp -289.360567005379 OK ( 0.28 sec)
S.inp -398.093297681921 OK ( 0.24 sec)
Sm.inp -10038.122558654804 OK ( 0.32 sec)
Sn.inp -6019.814831869656 OK ( 0.25 sec)
Sr.inp -3129.388218546498 OK ( 0.21 sec)
Ta.inp -14795.474901677411 OK ( 0.27 sec)
Tb.inp -11229.649115708395 OK ( 0.17 sec)
Tc.inp -4206.714144398904 OK ( 0.13 sec)
Te.inp -6614.277191170437 OK ( 0.47 sec)
Th.inp -24362.665311389977 OK ( 0.37 sec)
Ti.inp -849.069869775765 OK ( 0.33 sec)
Tl.inp -18964.980392422684 OK ( 0.12 sec)
Tm.inp -12943.673231341310 OK ( 0.35 sec)
U.inp -25598.130377186106 OK ( 0.30 sec)
V.inp -941.660675122609 OK ( 0.09 sec)
W.inp -15283.018032218388 OK ( 0.28 sec)
Xe.inp -5307.534782330833 OK ( 0.14 sec)
Yb.inp -13395.794054369157 OK ( 0.17 sec)
Y.inp -3333.557345854189 OK ( 0.17 sec)
Zn.inp -1699.535304184782 OK ( 0.06 sec)
Zr.inp -3536.662607697583 OK ( 0.18 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/ATOM/regtest-1 (55 of 225) done in 61.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QMMM/QS/regtest-cdft (71 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-almo-2
almo-fullx.inp -137.653972983204994 OK ( 2.97 sec)
almo-no-deloc.inp -137.557304851561042 OK ( 2.58 sec)
FH-chain.inp -98.108319997142900 OK ( 4.83 sec)
ion-pair.inp -115.006279154122666 OK ( 31.09 sec)
LiF.inp -127.539315970606054 OK ( 5.40 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-almo-2 (60 of 225) done in 50.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/SE/regtest-2-2 (72 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-ri-mp2
RI_MP2_H2O.inp -17.056222251243561 OK ( 10.04 sec)
RI_MP2_H2O_MME.inp -17.054236985397797 OK ( 1.85 sec)
RI_MP2_H2O_NONORTHO_MME.inp -17.056851399834361 OK ( 2.28 sec)
RI_MP2_CH3.inp -7.285019528814674 OK ( 11.03 sec)
opt_basis_O_ext_init.inp -0.09704622613809 OK ( 6.30 sec)
opt_basis_O_auto_gen.inp -0.09700106428308 OK ( 6.48 sec)
opt_basis_O_num_func.inp -0.09706596512765 OK ( 4.98 sec)
RI_MP2_CH3_auto.inp -7.284947608509754 OK ( 9.52 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-ri-mp2 (59 of 225) done in 56.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-gapw-1 (73 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-ps-implicit-1-3
Ar_mixed_aa_planar.inp -21.07446802016130 OK ( 17.19 sec)
Ar_mixed_planar.inp -21.07446762467558 OK ( 18.70 sec)
Ar_mixed_aa_planar-ns_cell.inp -31.31642924402419 OK ( 2.99 sec)
Ar_spatial_dep_dielec.inp -33.08869360710921 OK ( 11.41 sec)
Ar_mixed_aa_planar-osc-field.inp -21.07446806132566 OK ( 33.21 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-ps-implicit-1-3 (53 of 225) done in 86.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-ps-implicit-1-1 (74 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-gapw-4
CO.inp -111.98853657931875 OK ( 0.50 sec)
CO_xastpxfh.inp -92.34078808086912 OK ( 1.11 sec)
CO_xastpxfh_locall.inp -92.76703520817222 OK ( 1.54 sec)
CO_xastpxfh_150Ry.inp -92.84739365619681 OK ( 2.56 sec)
CO_xastpxfh_pdos.inp -92.34078808087075 OK ( 1.94 sec)
H2O_gpw.inp -17.10774257571042 OK ( 2.78 sec)
Ne-BP.inp -128.04346039645426 OK ( 1.72 sec)
H2O_gpw_full_gapw.inp -17.10774257571029 OK ( 2.75 sec)
H2O_Onopaw.inp -17.10774257571045 OK ( 2.60 sec)
H2O_allnopaw.inp -16.14004846221619 OK ( 10.13 sec)
H2O_Hnopaw_pp.inp -14.67461488546763 OK ( 0.29 sec)
H_hf_gapw_forcepaw.inp -0.42427650604843 OK ( 0.94 sec)
H_hf_gapw_nopaw.inp -0.42419312869533 OK ( 0.97 sec)
H_hf_gapw_nopaw_full.inp -0.42419312869533 OK ( 0.89 sec)
H2O_Onopaw_gop.inp -17.10699810180220 OK ( 2.04 sec)
Fe.inp -1169.32261568503054 OK ( 0.53 sec)
H2O_constant_extpot_GAPW.inp -17.15693243216045 OK ( 2.10 sec)
H2O_uniform_efield_GAPW.inp -17.15696477358607 OK ( 2.62 sec)
O2_xas_beta_spin.inp -20.79715369081591 OK ( 2.63 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-gapw-4 (62 of 225) done in 48.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-pao-4 (75 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QMMM/SE/regtest
water_3.inp -0.127773471727E+02 OK ( 0.41 sec)
mol.inp -0.713831957463E+02 OK ( 10.19 sec)
h2_dbg_0.inp -0.752127006152E-02 OK ( 0.24 sec)
h2_dbg_1.inp 0.744910443617E-01 OK ( 0.22 sec)
h2_dbg_-2_2.inp -316.51427641772017 OK ( 0.13 sec)
h2_dbg_-2.inp -14.74473538369448 OK ( 0.19 sec)
water_3_fdbg.inp -348.94150458005095 OK ( 1.13 sec)
water_3_fdbg_inv.inp -352.12828908277061 OK ( 1.15 sec)
water_3_full.inp -12.8190719912 OK ( 0.70 sec)
water_3_full_num.inp -12.8190719693 OK ( 0.84 sec)
water_3_NOwalls.inp -0.127907027267E+02 OK ( 2.95 sec)
water_3_walls.inp -0.127764135533E+02 OK ( 2.78 sec)
water_3_walls_q.inp -0.127866977452E+02 OK ( 2.53 sec)
zwitt.inp -0.336338875788E+02 OK ( 2.18 sec)
mol_CSVR_gen1.inp -0.376904929147E+02 OK ( 3.22 sec)
mol_CSVR_gen2.inp -0.376750907406E+02 OK ( 3.19 sec)
mol_CSVR_gen3.inp -0.377007451987E+02 OK ( 2.98 sec)
mol_sph_cut.inp -0.707096968263E+02 OK ( 3.60 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QMMM/SE/regtest (63 of 225) done in 46.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-pod (76 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/Fist/regtest-7-2
UO2-2x2x2-coord-scaled-2.inp -77.461096482420359 OK ( 0.15 sec)
UO2-2x2x2-coord-scaled-3.inp -77.461096482423017 OK ( 0.18 sec)
UO2-2x2x2-binary_restart-1.inp -77.451036391549223 OK ( 0.26 sec)
UO2-2x2x2-binary_restart-2.inp -77.426819124310725 OK ( 0.32 sec)
UO2-2x2x2-binary_restart-3.inp -77.401272663672387 OK ( 0.30 sec)
UO2-2x2x2-binary_restart-4.inp -77.384190547741781 OK ( 0.29 sec)
UO2-2x2x2-binary_restart-cs-1.inp -118.496049328333299 OK ( 0.42 sec)
UO2-2x2x2-binary_restart-cs-2.inp -118.466826928839907 OK ( 0.31 sec)
UO2-2x2x2-binary_restart-cs-3.inp -118.436664461699650 OK ( 0.40 sec)
UO2-2x2x2-binary_restart-cs-4.inp -118.419916184935005 OK ( 0.33 sec)
UO2-2x2x2-binary_restart-scaled-1.inp -77.451036422535751 OK ( 0.24 sec)
UO2-2x2x2-binary_restart-scaled-2.inp -77.426818554410261 OK ( 0.24 sec)
UO2-2x2x2-binary_restart-scaled-3.inp -77.401271299843827 OK ( 0.27 sec)
UO2-2x2x2-binary_restart-scaled-4.inp -77.384189078997920 OK ( 0.26 sec)
UO2-2x2x2-binary_restart-cs-scaled-1.inp -118.496049653055763 OK ( 0.35 sec)
UO2-2x2x2-binary_restart-cs-scaled-2.inp -118.466826735735538 OK ( 0.32 sec)
UO2-2x2x2-binary_restart-cs-scaled-3.inp -118.436663515105920 OK ( 0.33 sec)
UO2-2x2x2-binary_restart-cs-scaled-4.inp -118.419914424522574 OK ( 0.35 sec)
UO2-switch2binary_restart-1.inp -77.426302152735033 OK ( 0.33 sec)
UO2-switch2binary_restart-2.inp -77.379440574247937 OK ( 0.31 sec)
UO2-switch2binary_restart-3.inp -77.372160495540072 OK ( 0.35 sec)
UO2-2x2x2-binary_restart-cs-5.inp -118.421184137358779 OK ( 0.37 sec)
UO2-2x2x2-binary_restart-cs-6.inp -118.437600962788110 OK ( 0.34 sec)
UO2-2x2x2-binary_restart-cs-7.inp -118.436969918737930 OK ( 0.54 sec)
UO2-2x2x2-binary_restart-cs-8.inp -118.440298183958134 OK ( 0.61 sec)
UO2-2x2x2-non-harm-cs.inp -118.471207246616927 OK ( 0.78 sec)
UO2-2x2x2-genpot_units.inp -77.461096432231159 OK ( 0.30 sec)
UO2-2x2x2-binary_restart-npt-nve-1.inp -77.447361627232766 OK ( 0.29 sec)
UO2-2x2x2-binary_restart-npt-nve-2.inp -77.423550550309443 OK ( 0.32 sec)
UO2-2x2x2-binary_restart-npt-nve-cs-1.inp -118.496676418722018 OK ( 0.28 sec)
UO2-2x2x2-binary_restart-npt-nve-cs-2.inp -118.468200950220023 OK ( 0.43 sec)
UO2-2x2x2-binary_restart-nve-npt-1.inp -77.451043466455303 OK ( 0.24 sec)
UO2-2x2x2-binary_restart-nve-npt-2.inp -77.422933585101333 OK ( 0.38 sec)
UO2-2x2x2-binary_restart-nve-npt-cs-1.inp -118.508379553618425 OK ( 0.27 sec)
UO2-2x2x2-binary_restart-nve-npt-cs-2.inp -118.506726020459894 OK ( 0.51 sec)
UO2-2x2x2-cascade-1.inp -77.223324647998012 OK ( 1.74 sec)
UO2-2x2x2-nocs2cs-nve-1.inp -77.451043466455303 OK ( 0.26 sec)
UO2-2x2x2-nocs2cs-nve-2.inp -118.461799043114809 OK ( 0.34 sec)
UO2-2x2x2-nocs2cs-nve-3.inp -77.400354384089610 OK ( 0.24 sec)
UO2-2x2x2-nocs2cs-nvt-1.inp -77.451036391549223 OK ( 0.28 sec)
UO2-2x2x2-nocs2cs-nvt-2.inp -118.463066793266279 OK ( 0.29 sec)
UO2-2x2x2-nocs2cs-nvt-3.inp -77.402157165972909 OK ( 0.24 sec)
UO2-2x2x2-nocs2cs-npt-1.inp -77.447361627232766 OK ( 0.24 sec)
UO2-2x2x2-nocs2cs-npt-2.inp -118.468476040377254 OK ( 0.34 sec)
UO2-2x2x2-nocs2cs-npt-3.inp -77.400614122543772 OK ( 0.28 sec)
UO2-2x2x2-nocs2cs-nvt2nve-1.inp -77.451036391549223 OK ( 0.24 sec)
UO2-2x2x2-nocs2cs-nvt2nve-2.inp -118.463067373915464 OK ( 0.26 sec)
UO2-2x2x2-nocs2cs-nvt2nve-3.inp -77.402162598499316 OK ( 0.22 sec)
UO2-2x2x2-geo_opt-bfgs.inp -77.448416774070651 OK ( 0.28 sec)
UO2-2x2x2-geo_opt-cg.inp -77.448416774067795 OK ( 0.18 sec)
UO2-2x2x2-geo_opt-lbfgs.inp -77.448416774070580 OK ( 0.20 sec)
UO2-2x2x2-cs-geo_opt-bfgs.inp -118.530158827853711 OK ( 0.55 sec)
UO2-2x2x2-cs-geo_opt-cg.inp -118.530158827851153 OK ( 0.19 sec)
UO2-2x2x2-cs-geo_opt-lbfgs.inp -118.530158827854848 OK ( 0.23 sec)
UO2-4x4x4-fixd.inp -619.588154772236521 OK ( 0.41 sec)
UO2-4x4x4-cs-fixd.inp 0.008410 OK ( 0.59 sec)
UO2-4x4x4-cs-fixd-restart.inp 0.017655 OK ( 0.67 sec)
UO2-4x4x4-cs-fixd-nvt.inp 0.041076 OK ( 0.83 sec)
UO2-4x4x4-cs-fixd-npt.inp 0.045987 OK ( 0.52 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/Fist/regtest-7-2 (64 of 225) done in 44.00 sec
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-nmr-uks-1
O2-UKS-NMR-1.inp 0.681316E+03 OK ( 2.79 sec)
O2-UKS-NMR-2.inp 0.681807E+03 OK ( 3.00 sec)
O2-UKS-NMR-3.inp 0.681173E+03 OK ( 2.78 sec)
O2-UKS-NMR-4.inp 0.714205E+03 OK ( 1.21 sec)
O2-UKS-NMR-5.inp 0.681807E+03 OK ( 2.96 sec)
O2-UKS-NMR-6.inp 0.681807E+03 OK ( 2.86 sec)
O2-UKS-NMR-7.inp 0.681072E+03 OK ( 2.81 sec)
O2-UKS-NMR-8.inp 0.681807E+03 OK ( 2.95 sec)
O2-UKS-NMR-9.inp 0.681173E+03 OK ( 2.71 sec)
O2-UKS-NMR-10.inp 0.681072E+03 OK ( 2.83 sec)
O2-UKS-NMR-11.inp 0.681807E+03 OK ( 2.87 sec)
O2-UKS-NMR-12.inp 0.679902E+03 OK ( 3.03 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-nmr-uks-1 (65 of 225) done in 38.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/Fist/regtest-5 (77 of 225)
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-nmr-1 (78 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-embed
H2O_H2_pbe.inp -18.324584645472399 OK ( 7.78 sec)
H2O_H2_pbe_mp2.inp -18.317851247005088 OK ( 9.45 sec)
H2O_H2_pbe_rpa_restart.inp -18.361086670622097 OK ( 3.57 sec)
H4_H8_pbe_pbe0_const_pot.inp -3.973429059145643 OK ( 46.94 sec)
H_H_pbe_pbe0_triplet.inp -0.940297234711929 OK ( 4.37 sec)
H_H_pbe_pbe0_triplet_restart.inp -0.940297234558185 OK ( 4.17 sec)
H_H_pbe_pbe0_singlet_roks.inp -1.050607185244876 OK ( 8.26 sec)
H2O_H2_pbe_grid.inp -18.324651451135054 OK ( 7.57 sec)
H_H_pbe_pbe0_triplet_grid.inp -0.940288265387298 OK ( 3.82 sec)
H_H_pbe_pbe0_triplet_grid_restart_cube.inp -0.940288265378218 OK ( 3.47 sec)
H_H_given_embed.inp -0.490806789474798 OK ( 1.24 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-embed (52 of 225) done in 106.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-ot-2 (79 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-hfx-periodic
H2O-trunc-2.inp -75.99943504501111 OK ( 1.72 sec)
H2O-trunc-auto.inp -75.99943504501105 OK ( 1.59 sec)
H2O-coul-0.inp -76.02314790926965 OK ( 1.07 sec)
H2O-trunc-auto-md.inp -0.752385976692E+02 OK ( 2.36 sec)
CH3-trunc-auto.inp -39.13005530576086 OK ( 2.17 sec)
CH3-trunc-1.inp -39.36116309675147 OK ( 2.64 sec)
CH3-trunc-auto-md.inp -0.387264301992E+02 OK ( 4.96 sec)
CH3-coul-0.inp -39.39910229689012 OK ( 2.22 sec)
h2o-respa.inp -76.02310918723038 OK ( 12.56 sec)
h2o-respa_restart.inp -76.02267217093953 OK ( 9.79 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-hfx-periodic (66 of 225) done in 46.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-almo-1 (80 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-gapw
H2O-gapw-gth.inp -17.16034506414226 OK ( 0.52 sec)
H2O-gapw-all.inp -75.88129901176889 OK ( 0.56 sec)
H2O-gapw-all_localize.inp 7.0288209649 OK ( 0.25 sec)
H2O-gapw-all_localize_crazy.inp 7.0288209644 OK ( 0.28 sec)
H2O-gapw-all_loc_list.inp 6.9876037457 OK ( 0.29 sec)
H2O-gapwxc-gth.inp -17.16421780562204 OK ( 1.08 sec)
H2S-gapw.inp -11.26886326124175 OK ( 0.41 sec)
HF_gapw_all_LB.inp -98.78814781401333 OK ( 0.55 sec)
OF_gapw_all_lsd_LB.inp -174.10093736583136 OK ( 1.64 sec)
H-gapw-all.inp -0.49303180665610 OK ( 0.36 sec)
He2-all.inp -5.00398521082517 OK ( 0.43 sec)
He2-all-md.inp -5.02915069972333 OK ( 1.82 sec)
H2O-gapw-gth-pvh.inp -17.16034506414227 OK ( 0.57 sec)
H2O-gapw-all_noortho.inp -75.88145710711669 OK ( 1.00 sec)
H2O-gapw-all_localize_noortho.inp 7.0317611595 OK ( 0.37 sec)
H2O-gapw-all_localize_crazy_noortho.inp 7.0317611684 OK ( 0.39 sec)
Be_GAPW.inp -14.78558413889726 OK ( 0.34 sec)
Na_atom.inp -154.80563524481028 OK ( 1.74 sec)
h2o_dist.inp -17.10541210884917 OK ( 1.64 sec)
H2S-gapw-gop.inp -11.25667344864482 OK ( 1.05 sec)
H2S-gapw-ot.inp -11.03318707196949 OK ( 0.47 sec)
H2S-gapw-gop-ot.inp -11.25777226642103 OK ( 1.13 sec)
xrd.inp - OK ( 1.05 sec)
HF_gapw_TPSS.inp -100.48458714809171 OK ( 13.08 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-gapw (68 of 225) done in 40.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/Fist/regtest-1-4 (81 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-hybrid-4
H2_PW_HFX.inp -0.7221763379 OK ( 1.55 sec)
CH4-PBE0_TC.inp -7.94392207396077 OK ( 3.23 sec)
CH3-PBE0_TC.inp -7.34351803812911 OK ( 4.04 sec)
CH3-PBE0_TC_LRC.inp -7.35848767040132 OK ( 6.53 sec)
CH4-PBE0_TC_LRC.inp -7.96099821194769 OK ( 4.56 sec)
farming-1.inp - OK ( 7.06 sec)
Ne_hybrid-rcam-b3lyp_tc.inp -128.87196707868065 OK ( 0.93 sec)
Ne-periodic-shortrange.inp -772.98184640121019 OK ( 6.41 sec)
wB97X-V.inp -1.12035349906292 OK ( 2.12 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-hybrid-4 (67 of 225) done in 41.00 sec
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-gapw-1
CO.inp -110.24233126964585 OK ( 0.21 sec)
CO_xastphh.inp -100.25171069154987 OK ( 0.40 sec)
CO_xastphh_r.inp -90.51322995242715 OK ( 0.75 sec)
CO_xastpfh.inp -79.09997117400275 OK ( 0.94 sec)
c8_pmix_gapw_all.inp -302.63376760933807 OK ( 3.11 sec)
c8_pmix_gapw_all_xashh.inp -297.77088288251372 OK ( 2.49 sec)
c8_broy_gapw_all.inp -303.76230276440504 OK ( 0.81 sec)
c8_broy_gapw_all_xashh.inp -297.71907328578556 OK ( 6.19 sec)
CO_xastpfh_gsot.inp -79.09997113686596 OK ( 1.55 sec)
CO_xastpflex.inp -104.77564814885847 OK ( 3.71 sec)
CO_xastpflex_c0.3l0.7.inp -96.35061614312183 OK ( 0.66 sec)
CO_xastpflex_c0.3.inp -96.24333752490821 OK ( 0.62 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-gapw-1 (73 of 225) done in 27.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/SE/regtest-3-4 (82 of 225)
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-mp2-3 (83 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-nmr-6
ch4-gapw-1.inp 0.332896E+03 OK ( 1.31 sec)
ch4-gapw-2.inp 0.333015E+03 OK ( 0.79 sec)
ch4-gapw-3.inp 0.333051E+03 OK ( 1.33 sec)
ch4-gapw-4.inp 0.333493E+03 OK ( 1.26 sec)
ch4-gapw-5.inp 0.290901E+03 OK ( 0.89 sec)
no-gapw-1.inp 0.239535E+04 OK ( 2.75 sec)
no-gapw-2.inp 0.134947E+05 OK ( 1.18 sec)
no-gapw-3.inp 0.135134E+05 OK ( 1.48 sec)
no-gapw-4.inp 0.329469E+03 OK ( 2.33 sec)
no-gapw-5.inp 0.163574E+05 OK ( 0.93 sec)
ch4-gapw-1-distributed.inp 0.332896E+03 OK ( 1.35 sec)
ch4-gapw-1-replicated.inp 0.332896E+03 OK ( 1.44 sec)
no-gapw-1-distributed.inp 0.239542E+04 OK ( 2.80 sec)
no-gapw-1-replicated.inp 0.239542E+04 OK ( 3.11 sec)
w2_qmmm-1.inp 0.229358E+03 OK ( 1.48 sec)
w2_qmmm-2.inp 0.230058E+03 OK ( 1.21 sec)
w2_qmmm-3.inp 0.230140E+03 OK ( 0.99 sec)
ch4-gapw-gpw-1.inp 0.163314E+03 OK ( 0.64 sec)
no-gapw-gpw-1.inp 0.162123E+04 OK ( 0.72 sec)
h2-gapw-1.inp 0.236339E+02 OK ( 0.39 sec)
ch3m-gapw-1.inp 0.424976E+03 OK ( 1.45 sec)
ch3p-gapw-1.inp 0.692084E+03 OK ( 1.43 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-nmr-6 (69 of 225) done in 39.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-sccs-2 (84 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-ot-1
H2O.inp -17.13993164015304 OK ( 0.66 sec)
H2O-print.inp -17.13993164015303 OK ( 1.69 sec)
H2O-OT-1.inp -17.13993288492859 OK ( 0.90 sec)
H2O-OT-2.inp -17.13993271168260 OK ( 0.78 sec)
H2O-OT-3.inp -17.14010565282612 OK ( 2.79 sec)
H2O-OT-4.inp -17.13983663781181 OK ( 0.54 sec)
H2O-OT-5.inp -17.14028119979585 OK ( 0.32 sec)
H2-1.inp -0.81434928939886 OK ( 1.13 sec)
H2-2.inp -0.80551808334119 OK ( 0.73 sec)
H2-3.inp -0.81893458480537 OK ( 1.03 sec)
Ar-14.inp -20.95260104206560 OK ( 0.23 sec)
Ar-15.inp -20.94915328744447 OK ( 0.32 sec)
Ar-16.inp -20.95260104206560 OK ( 0.27 sec)
Ar-17.inp -20.94915310647678 OK ( 0.27 sec)
Ar-18.inp -20.95260104206560 OK ( 0.24 sec)
Ar-19.inp -20.94915329488919 OK ( 0.29 sec)
Ar-20.inp -20.95260104206560 OK ( 0.25 sec)
Ar-21.inp -20.94915329581156 OK ( 0.36 sec)
H2O-7.inp -16.61131962609315 OK ( 0.29 sec)
H2O-8.inp -16.81098451961912 OK ( 1.08 sec)
H2O-9.inp -16.81101026300511 OK ( 0.68 sec)
H2O-10.inp -16.81101154562730 OK ( 0.69 sec)
H2O-OT-ASPC-1.inp -17.13993294772327 OK ( 1.47 sec)
H2O-OT-ASPC-2.inp -17.13994191006950 OK ( 1.26 sec)
H2O-OT-ASPC-3.inp -17.13994199188305 OK ( 1.73 sec)
H2O-OT-ASPC-4.inp -17.13994198373085 OK ( 1.51 sec)
H2O-OT-ASPC-5.inp -17.13993068757216 OK ( 0.95 sec)
H2O-OT-ASPC-6.inp -17.13941008471565 OK ( 0.83 sec)
H2O-bs_input.inp -17.13993294311398 OK ( 0.84 sec)
H2O-broyden-1.inp -17.16150835997220 OK ( 1.86 sec)
H2O-broyden-2.inp -17.16049548007260 OK ( 1.73 sec)
H2O-inverse_up.inp -17.14017488354678 OK ( 1.36 sec)
H2O-magnetic.inp 0.65963137 OK ( 0.57 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-ot-1 (70 of 225) done in 42.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-dm-ls-scf-3 (85 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QMMM/QS/regtest-cdft
HeH-water-noconstraint.inp -2.95332848940696 OK ( 3.83 sec)
HeH-water-cdft-state-1.inp - OK ( 6.76 sec)
HeH-water-cdft-state-2.inp - OK ( 5.45 sec)
HeH-water-mixed-cdft-1.inp 0.318940758387 OK ( 2.10 sec)
HeH-water-mixed-cdft-2.inp 0.318940758387 OK ( 3.35 sec)
HeH-water-mixed-cdft-3.inp -2.564762048023240 OK ( 5.79 sec)
HeH-water-mixed-cdft-4.inp -2.564762048109609 OK ( 9.74 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QMMM/QS/regtest-cdft (71 of 225) done in 41.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-hole-funct (86 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/SE/regtest-2-2
Pt-cis-2xpet3Cl2.inp -3116.62376488258815 OK ( 1.40 sec)
ZrF2-PM6.inp -986.05934590950312 OK ( 0.54 sec)
Hg_cat.inp -17.60873200000000 OK ( 0.18 sec)
Hg_dicat.inp 679.86329923655944 OK ( 0.09 sec)
Hg_dicat2.inp 679.86329923655944 OK ( 0.11 sec)
Hg_dicat3.inp 679.86329923655944 OK ( 0.08 sec)
Fe2.inp -841.18110698087992 OK ( 0.41 sec)
FeC.inp -545.05816363206532 OK ( 0.19 sec)
FeH_1cat.inp -427.83088810217600 OK ( 0.25 sec)
FeH_7cat.inp -144.32569270051408 OK ( 0.18 sec)
FeH_8cat.inp -46.77363824958215 OK ( 0.19 sec)
FeH_9cat.inp 11798.83943644448300 OK ( 0.11 sec)
Pt-cis-2xpet3Cl2-si.inp -3116.33141968341351 OK ( 1.25 sec)
Pt-cis-2xpet3Cl2-si-noc.inp -3116.62376488258178 OK ( 1.43 sec)
CH3Cl2.inp -675.24590158166961 OK ( 1.02 sec)
c2h5cl.inp -567.95662868872796 OK ( 6.62 sec)
sio2.inp -655.26147156431989 OK ( 2.43 sec)
stp1.inp -1789.84713338782421 OK ( 0.24 sec)
stp2.inp -1866.80999960501958 OK ( 0.24 sec)
stp3.inp -1830.57737362865873 OK ( 0.21 sec)
stp4.inp -1855.59205973407984 OK ( 0.18 sec)
stp6.inp -1789.84713338782421 OK ( 0.18 sec)
scan_zn_1w_cp2k.inp -282.31129947389348 OK ( 1.54 sec)
zn_1w_debug.inp -329.29454943653337 OK ( 6.29 sec)
H2O-32.inp -10178.11028409550636 OK ( 1.90 sec)
O2-UKS-MNDO-relax_multip.inp -641.59778113983714 OK ( 0.44 sec)
2h2o_disp1.inp -649.05174548613377 OK ( 0.21 sec)
2h2o_disp2.inp -649.05174548613377 OK ( 0.18 sec)
2h2o_disp3.inp -649.14047694570957 OK ( 0.31 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/SE/regtest-2-2 (72 of 225) done in 39.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/MC/regtest (87 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-pao-4
H2_dist_0.7_pao.inp -1.162990066005037 OK ( 4.16 sec)
H2_dist_0.9_pao.inp -1.153696829898635 OK ( 4.61 sec)
H2_dist_1.2_pao.inp -1.105593015894112 OK ( 3.85 sec)
H2_dist_0.9_GP.inp -1.153605590905668 OK ( 0.47 sec)
H2_dist_0.9_NN.inp -1.153602373737625 OK ( 1.56 sec)
H2_dist_0.9_LAZY.inp -1.153510619359551 OK ( 0.50 sec)
H2_GP_pot_checkforces.inp - OK ( 3.31 sec)
H2_GP_overlap_checkforces.inp - OK ( 2.86 sec)
H2_GP_r12_checkforces.inp - OK ( 3.51 sec)
H2_LAZY_checkforces.inp - OK ( 3.52 sec)
H2_NN_r12_checkforces.inp - OK ( 4.34 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-pao-4 (75 of 225) done in 38.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/SE/regtest-3-2 (88 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/Fist/regtest-5
JAC.inp -0.123353543684E+03 OK ( 6.24 sec)
JAC_us.inp -0.123302841454E+03 OK ( 6.34 sec)
JAC_gen.inp -0.125331681881E+03 OK ( 6.73 sec)
arginine.inp 0.109450724367E+00 OK ( 0.24 sec)
arginine0.inp 0.115267385339E+00 OK ( 0.16 sec)
arginine_crossC.inp 0.115267385339E+00 OK ( 0.15 sec)
water_reord.inp 0.183700943310E-02 OK ( 0.89 sec)
phenobenz.inp 0.218738848257E+00 OK ( 0.31 sec)
liquid.inp -0.857747949868E+02 OK ( 0.68 sec)
wat125.inp -0.201482786158E+01 OK ( 0.58 sec)
wat125_Tanneal.inp 125.767 OK ( 0.29 sec)
wat125_Tanneal_restart.inp 443.013 OK ( 0.31 sec)
argon_GENPOT.inp -0.211229954170E+00 OK ( 0.50 sec)
H2O-1-GENPOT.inp -0.170754712778E-03 OK ( 0.18 sec)
H2O-1-GENPOT-2.inp -0.170754712778E-03 OK ( 0.10 sec)
argon_GENPOT_fcc-ql.inp 0.737253314905E+00 OK ( 0.27 sec)
H2OFe-5_75.inp -0.464085736111E+01 OK ( 0.48 sec)
acn-2.inp - OK ( 0.65 sec)
H2OFe-5_75-2.inp - OK ( 0.27 sec)
I3.inp 0.130398739829E+02 OK ( 0.18 sec)
water_tip4p.inp -0.111390529409E-01 OK ( 0.68 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/Fist/regtest-5 (77 of 225) done in 35.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-bs (89 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-nmr-1
H2O-NMR-1.inp 0.605916E+02 OK ( 1.63 sec)
H2O-NMR-1_rst.inp 0.605916E+02 OK ( 1.52 sec)
H2O-NMR-2.inp 0.605387E+02 OK ( 1.84 sec)
H2O-NMR-3.inp 0.604205E+02 OK ( 1.60 sec)
H2O-NMR-4.inp 0.751661E+02 OK ( 1.39 sec)
H2O-NMR-5.inp 0.605387E+02 OK ( 1.94 sec)
H2O-NMR-6.inp 0.605387E+02 OK ( 1.94 sec)
H2O-NMR-7.inp 0.605916E+02 OK ( 1.69 sec)
H2O-NMR-8.inp 0.605387E+02 OK ( 1.93 sec)
H2O-NMR-9.inp 0.604205E+02 OK ( 1.78 sec)
H2O-NMR-10.inp 0.605916E+02 OK ( 1.60 sec)
H2O-NMR-11.inp 0.605387E+02 OK ( 1.90 sec)
H2O-NMR-12.inp 0.606583E+02 OK ( 1.70 sec)
H2O-NMR-1-postene.inp 0.605916E+02 OK ( 1.68 sec)
H2O-NMR-1-postgeo.inp 0.641761E+02 OK ( 6.49 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-nmr-1 (78 of 225) done in 37.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-dft-filtermat (90 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/SE/regtest-3-4
SiO2_lr_quad.inp -80.527386668870349 OK ( 2.91 sec)
Al2O3.inp -202.455703790502412 OK ( 1.86 sec)
gly_noangvel.inp -0.496541901720E+02 OK ( 2.15 sec)
Co_complex.inp -134.129933982456350 OK ( 0.86 sec)
N3_rp_md.inp -270.165560049583632 OK ( 5.64 sec)
N3_dp_md.inp -270.165693708853723 OK ( 5.71 sec)
N3_rp_dp_md.inp -270.165612978419006 OK ( 5.60 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/SE/regtest-3-4 (82 of 225) done in 28.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-nmr-4 (91 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-ot-2
N3-1.inp -29.59821192164440 OK ( 0.33 sec)
N3-2.inp -29.65932125334036 OK ( 1.28 sec)
N3-3.inp -29.49104040706391 OK ( 1.35 sec)
N3-4.inp -29.21393266718832 OK ( 1.33 sec)
N3-5.inp -29.50636857239211 OK ( 2.86 sec)
N3-6.inp -29.47155900783465 OK ( 1.40 sec)
N3-7.inp -29.34245995718494 OK ( 2.36 sec)
N3-8.inp -27.49588871785685 OK ( 1.53 sec)
N3-9.inp -29.51855232302526 OK ( 1.45 sec)
N3-10.inp -29.76885495896736 OK ( 0.91 sec)
H2O-sic-ad-1.inp -16.09479366636081 OK ( 0.44 sec)
H2O-sic-ad-2.inp -16.19211475613548 OK ( 0.58 sec)
H-1.inp -0.48747822927140 OK ( 0.29 sec)
H-2.inp -0.48747588716604 OK ( 0.26 sec)
H2O-1.inp -15.42239208980649 OK ( 0.31 sec)
H2O.inp -17.16150637174821 OK ( 0.96 sec)
H2O-dist-1.inp -34.28553811083833 OK ( 0.50 sec)
H2O-dist-2.inp -34.28553811083831 OK ( 0.51 sec)
H2O-dist-3.inp -34.28553811083832 OK ( 0.50 sec)
H2O-dist-4.inp -34.28553811083832 OK ( 0.52 sec)
H2O-dist-8.inp -33.47012389900128 OK ( 0.27 sec)
H2_trip.inp -0.71619563505473 OK ( 0.57 sec)
C-sic-1.inp -5.25260233025761 OK ( 1.12 sec)
C-sic-2.inp -5.28420619605305 OK ( 0.84 sec)
C_ot.inp -5.33746454516253 OK ( 0.38 sec)
C_fermi.inp -5.34109284627944 OK ( 0.30 sec)
Al_fermi.inp -8.17296838750612 OK ( 1.21 sec)
H2O-plan-2.inp - OK ( 0.96 sec)
H2O-plan-3.inp - OK ( 1.13 sec)
H2O-broy.inp -15.92280632374940 OK ( 0.43 sec)
H2O-dist-17.inp -33.47012389900128 OK ( 0.25 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-ot-2 (79 of 225) done in 39.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-gpw-7 (92 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-almo-1
almo-x.inp -137.653134569590406 OK ( 1.97 sec)
almo-guess.inp -137.653034945987315 OK ( 4.39 sec)
almo-scf.inp -137.652212420125409 OK ( 5.17 sec)
almo-d.inp -85.963926462173845 OK ( 11.17 sec)
almo-fullx.inp -137.653935640961436 OK ( 2.58 sec)
almo-fullx-then-scf.inp -137.653043332764383 OK ( 4.11 sec)
almo-then-wannier.inp -137.653115136225097 OK ( 2.85 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-almo-1 (80 of 225) done in 36.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/Fist/regtest-pol (93 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-ps-implicit-1-1
Ar_periodic.inp -21.07466725072292 OK ( 5.37 sec)
Ar_mixed_periodic_aa_planar.inp -21.07466726265894 OK ( 6.76 sec)
Ar_mixed_cuboidal.inp -21.07447022556063 OK ( 17.79 sec)
Ar_mixed_cylindrical.inp -21.07447169548601 OK ( 19.30 sec)
Ar_neumann_x_periodic_yz.inp -21.07468629471720 OK ( 1.67 sec)
Ar_neumann_z_periodic_xy.inp -21.07468629471719 OK ( 1.99 sec)
Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp -21.07438829554538 OK ( 5.31 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-ps-implicit-1-1 (74 of 225) done in 61.00 sec
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-mp2-3
H2O-03.inp -17.156342200878417 OK ( 5.49 sec)
CH3_GPW.inp -7.299676735083565 OK ( 29.52 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-mp2-3 (83 of 225) done in 37.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/Fist/regtest-6 (94 of 225)
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-ps-implicit-1-2 (95 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/Fist/regtest-1-4
multipole_dip_qu.dbg_f.inp 0.045112539846755 OK ( 0.49 sec)
multipole_dip_qu.dbg_f_real.inp 0.045112873818488 OK ( 1.63 sec)
multipole_dip_qu.dbg_f_rec.inp -2.068221929106301 OK ( 1.07 sec)
multipole_dipole.dbg_f.inp -0.386352316921445 OK ( 0.99 sec)
multipole_dipole.dbg_f_real.inp -0.386351982869722 OK ( 0.41 sec)
multipole_dipole.dbg_f_rec.inp -0.387546869345748 OK ( 1.71 sec)
multipole_quadrupole.dbg_f.inp -0.964925621204284 OK ( 1.05 sec)
multipole_quadrupole.dbg_f_real.inp -0.964925621217119 OK ( 1.58 sec)
multipole_quadrupole.dbg_f_rec.inp -1.026475285621757 OK ( 1.96 sec)
deca_ala_avg2.inp -0.104640393141E+01 OK ( 0.31 sec)
deca_ala_noavg.inp -0.103615090453E+01 OK ( 0.21 sec)
multipole_ch_dip.dbg_st.inp 0.0000000140 OK ( 1.34 sec)
multipole_ch_dip_qu.dbg_st.inp 0.0000000362 OK ( 0.75 sec)
multipole_ch_qu.dbg_st.inp 0.0000000515 OK ( 0.66 sec)
multipole_charge.dbg_st.inp 0.0000000017 OK ( 0.22 sec)
multipole_dip_qu.dbg_st.inp 0.0000000326 OK ( 0.66 sec)
multipole_dipole.dbg_st.inp 0.0000000107 OK ( 1.34 sec)
multipole_quadrupole.dbg_st.inp 0.0000000580 OK ( 1.35 sec)
water_charge_no_array.inp -0.396436748361E-03 OK ( 0.71 sec)
water_charge_array.inp -0.396436748361E-03 OK ( 0.83 sec)
water_charge_no_array_ewald.inp -0.396497432807E-03 OK ( 0.62 sec)
water_charge_array_ewald.inp -0.396497432807E-03 OK ( 0.59 sec)
water_charge_no_array_pme.inp -0.396436685101E-03 OK ( 1.04 sec)
water_charge_array_pme.inp -0.396436685101E-03 OK ( 1.05 sec)
argon_atprop.inp -0.211229963864E+00 OK ( 0.74 sec)
water_atprop_spme.inp 0.374760458659E-02 OK ( 1.18 sec)
water_atprop_pme.inp 0.375555760821E-02 OK ( 4.01 sec)
water_atprop_ewald.inp 0.375664704477E-02 OK ( 0.76 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/Fist/regtest-1-4 (81 of 225) done in 40.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/SE/regtest-2-1 (96 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-hole-funct
CH_BeckeRoussel_R_0.0.inp -5.83598205931218 OK ( 3.45 sec)
CH_BeckeRoussel_R_1.0.inp -5.19566047832477 OK ( 3.72 sec)
H2O_BeckeRoussel_R_0.0.inp -16.82229710761742 OK ( 0.64 sec)
H2O_BeckeRoussel_R_1.0.inp -13.79372850055909 OK ( 0.65 sec)
H2O_LDA_HOLE_T_C_LR_1.0.inp -13.38058290239775 OK ( 0.32 sec)
CH_LDA_HOLE_T_C_LR_1.0.inp -4.41421605727728 OK ( 1.47 sec)
H2O_PBE_HOLE_T_C_LR_1.0.inp -13.36240854821465 OK ( 0.67 sec)
CH_PBE_HOLE_T_C_LR_1.0.inp -4.53250307835147 OK ( 4.00 sec)
CH_GV09_1.0.inp -4.43307760725224 OK ( 6.79 sec)
H2O_GV09_1.0.inp -13.36025091212360 OK ( 7.92 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-hole-funct (86 of 225) done in 34.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-dft-vdw-corr-2 (97 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/SE/regtest-3-2
H2_check.inp -0.037115662799135 OK ( 0.06 sec)
O2.inp -23.350344185743417 OK ( 1.39 sec)
H2O-3.inp -23.374149178307555 OK ( 4.57 sec)
N3-rp_colvar.inp -270.215634431174180 OK ( 5.24 sec)
Periclase.inp -44.998481897029478 OK ( 1.78 sec)
H2O-MNDO-KDSOd.inp -351.37908064005404 OK ( 1.75 sec)
LM-KSDO.inp -5270.28169316254935 OK ( 2.80 sec)
LM-KSDO-D.inp -5270.37710158085520 OK ( 3.83 sec)
SiO2.inp -2190.75485495564453 OK ( 4.58 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/SE/regtest-3-2 (88 of 225) done in 30.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-sparsity (98 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-dft-filtermat
Si_bulk8.inp -31.297821641269334 OK ( 4.69 sec)
Si_bulk8-2.inp -31.297821641269334 OK ( 4.79 sec)
Si_bulk8-3.inp -31.297821641263056 OK ( 4.87 sec)
Si_bulk8-4.inp -31.297821641267134 OK ( 4.70 sec)
Si_bulk8-5.inp -31.297821639423873 OK ( 4.64 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-dft-filtermat (90 of 225) done in 27.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-admm-2 (99 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-bs
cu2cl6_m1_std.inp -183.77479422996902 OK ( 5.34 sec)
cu2cl6_m3_std.inp -169.43124763183050 OK ( 5.36 sec)
cu2cl6_m1_clp6cud9.inp -183.98920732463699 OK ( 5.63 sec)
cu2cl6_m3_clp6cud9.inp -183.76052423318802 OK ( 5.21 sec)
o2.inp -31.67129696553005 OK ( 7.63 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-bs (89 of 225) done in 32.00 sec
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-dm-ls-scf-3
H2O-32-dftb-ls-7.inp -65.156508775777496 OK ( 0.41 sec)
H2O-32-dftb-ls-8.inp -65.156509060772095 OK ( 0.38 sec)
H2O-32-dftb-trs4-dyn.inp -32.574186155822062 OK ( 0.26 sec)
H2_curvy-1.inp -27.808687287777062 OK ( 1.33 sec)
H2_curvy-2.inp -27.808687287777055 OK ( 3.80 sec)
H2_curvy-3.inp -27.808687287777062 OK ( 1.46 sec)
H2O-chebyshev-01.inp -32.574187310759356 OK ( 0.80 sec)
H2O-ewindow-01.inp -17.178459065017741 OK ( 7.95 sec)
H2O-dft-ecube.inp -51.496123150109007 OK ( 4.49 sec)
H2O-dipole.inp 0.48621123 OK ( 3.95 sec)
H2O-restart-write.inp -51.496123150108986 OK ( 3.60 sec)
H2O-restart-read.inp -51.496123419141583 OK ( 1.23 sec)
H2O-restart-read-curvy.inp -51.496124074418262 OK ( 2.04 sec)
H2O-curvy-prop.inp -17.163926787927885 OK ( 3.63 sec)
H2O-dftb-tc2-1.inp -65.156509362226586 OK ( 0.27 sec)
H2O-dftb-tc2-2.inp -65.156509357288655 OK ( 0.30 sec)
ch4_DIIS-TRS4.inp -7.995026750654124 OK ( 0.61 sec)
cho_DIIS-TRS4.inp -22.137028020218892 OK ( 0.74 sec)
C_TRS4.inp -5.308586510401888 OK ( 2.02 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-dm-ls-scf-3 (85 of 225) done in 47.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-double-hybrid-2 (100 of 225)
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/SE/regtest (101 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-gpw-7
si8_pmix_otdiag.inp -30.94979216408652 OK ( 1.97 sec)
si8_broy_kry.inp -31.06534449809762 OK ( 3.04 sec)
si8_broy_kry_r.inp -31.06537126804603 OK ( 6.35 sec)
H2O-meta-mindisp.inp -0.171442928644E+02 OK ( 2.40 sec)
H2O-meta-mindisp2.inp -0.171500041399E+02 OK ( 2.61 sec)
si8_broy_lsd.inp -31.14863007675817 OK ( 3.29 sec)
md-01.inp -0.116386167908E+01 OK ( 4.21 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-gpw-7 (92 of 225) done in 27.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-dm-ls-scf-1 (102 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-nmr-4
he-gapw-1.inp 0.100307E+03 OK ( 0.65 sec)
h2o-gapw-1.inp 0.458213E+03 OK ( 1.52 sec)
ch4-gapw-1.inp 0.332896E+03 OK ( 1.45 sec)
o2-gapw-uks-1.inp 0.754417E+03 OK ( 3.91 sec)
he-gapw-no-soft-1.inp 0.807283E-06 OK ( 0.68 sec)
c2h2_list-1.inp 0.287924E+03 OK ( 2.03 sec)
no_list-1.inp 0.105739E+04 OK ( 2.81 sec)
h2o-no2-selected-states-1.inp 0.459281E+03 OK ( 2.32 sec)
h2o-no2-selected-states-2.inp 0.312521E+03 OK ( 3.59 sec)
w2_3-selected-states-1.inp 0.364094E+03 OK ( 1.66 sec)
w2_3-selected-states-2.inp 0.169809E+04 OK ( 0.90 sec)
ch4-gapw-restart-1.inp 0.332896E+03 OK ( 1.46 sec)
o2-gapw-uks-restart-1.inp 0.754417E+03 OK ( 3.78 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-nmr-4 (91 of 225) done in 33.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-admm-dm (103 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/MC/regtest
MC_QS.inp -51.34794469 OK ( 1.39 sec)
MC_QS_restart.inp -51.34909000 OK ( 1.65 sec)
GEMC_NpT_box1.inp 0.49826574 OK ( 1.87 sec)
GEMC_NVT_box1.inp 0.49803069 OK ( 1.76 sec)
GEMC_swap_box1.inp 0.55872200 OK ( 2.72 sec)
canonical.inp 0.55333815 OK ( 0.16 sec)
canonical_bias.inp 0.38566238 OK ( 0.32 sec)
virial.inp -.723498E+03 OK ( 0.39 sec)
hmc.inp -2.49775342 OK ( 6.37 sec)
MC_QS_cluster.inp -123.50714373337351 OK ( 33.50 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/MC/regtest (87 of 225) done in 54.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-md-extrap (104 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-sccs-2
H2O_sccs_otdiis_cd5.inp -17.22646287529282 OK ( 60.62 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-sccs-2 (84 of 225) done in 62.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-double-hybrid-3 (105 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/Fist/regtest-pol
H2O-dimer-dangchang.inp -0.707149464407E-02 OK ( 0.17 sec)
H2OandI-dangchang.inp -0.264972264736E+01 OK ( 5.40 sec)
deca_cg.inp -0.710872118265618 OK ( 0.22 sec)
deca_sc.inp -0.252779471272457 OK ( 0.29 sec)
ethanol_cg.inp -0.092377428773621 OK ( 0.10 sec)
ethanol_sc.inp -0.092377428770884 OK ( 0.10 sec)
nacl_cg.inp -160.303854183954883 OK ( 0.89 sec)
nacl_sc.inp -160.303854183864104 OK ( 1.53 sec)
quartz_cg.inp 0.110910625643E+02 OK ( 7.18 sec)
quartz_sc.inp 0.110910625668E+02 OK ( 6.64 sec)
flibe.inp -0.117512040363E+01 OK ( 0.18 sec)
fli_small1.inp 1.310083443876858 OK ( 0.09 sec)
fli_small2.inp -0.280532103030175 OK ( 0.09 sec)
fli_small3.inp -0.204261021617205 OK ( 0.09 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/Fist/regtest-pol (93 of 225) done in 29.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-ps-implicit-2-3 (106 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/Fist/regtest-6
NaCl_fe.inp 0.127003379061E+01 OK ( 0.72 sec)
water_3_ddist.inp 0.124331490580E-01 OK ( 0.90 sec)
JAC_distr.inp -0.123353543684E+03 OK ( 7.33 sec)
H2O-32_PME_distr.inp -0.611544181350E+00 OK ( 0.20 sec)
cf_genpot.inp -0.437747928494E+00 OK ( 0.13 sec)
Si_tersoff_rcut.inp -0.441068723056E+01 OK ( 0.60 sec)
Si_tersoff.inp -0.441068723056E+01 OK ( 0.36 sec)
Si_tersoff_2.inp -0.168775130786E+01 OK ( 1.54 sec)
Si_tersoff_3.inp -0.759727944846E+01 OK ( 0.43 sec)
C_tersoff.inp -0.971545611681E+02 OK ( 0.18 sec)
SiH_tersoff.inp -0.343343965527E+01 OK ( 0.17 sec)
ethene_colv1_g.inp 0.646562668341E-02 OK ( 0.46 sec)
ethene_colv2_g.inp 0.176743868469E-01 OK ( 0.46 sec)
nh3-meta-1_g.inp 0.110355972496E+00 OK ( 0.64 sec)
water_3_ddist_g.inp 0.124331490580E-01 OK ( 0.99 sec)
water_3_dist_g.inp -0.146090953012E-03 OK ( 0.95 sec)
water_3_dist_centers.inp 0.123695356882E-03 OK ( 0.94 sec)
water_3_dist_centers2.inp 0.111776817045E-02 OK ( 0.88 sec)
water_3_dist_centers3.inp 0.396688628991E-02 OK ( 0.93 sec)
cubane_15.inp 0.1143720633 OK ( 0.55 sec)
cubane_0.inp 0.1143720633 OK ( 0.58 sec)
cf_genpot_debug.inp - OK ( 0.18 sec)
uo2_buckmorse_nve.inp -0.507683890563E+02 OK ( 1.42 sec)
water_3_dist_xyz.inp 0.367836190353E-03 OK ( 0.76 sec)
argon_ext.inp 0.184419373617E-01 OK ( 0.34 sec)
extern_pot-test-01.inp -0.237349831229E+01 OK ( 0.15 sec)
extern_pot-test-02.inp -0.237349831229E+01 OK ( 0.16 sec)
extern_pot-test-03.inp -0.237349831229E+01 OK ( 0.12 sec)
siepmann_sprik_top.inp -0.138487875314E-01 OK ( 0.28 sec)
siepmann_sprik_fcc.inp -0.561022623398E-02 OK ( 0.31 sec)
siepmann_sprik_OH.inp -0.757395723666E-01 OK ( 0.23 sec)
siepmann_sprik_H3O.inp -0.559829150856E-01 OK ( 0.25 sec)
siepmann_sprik_O.inp -0.576203680700E-01 OK ( 0.26 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/Fist/regtest-6 (94 of 225) done in 37.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-gpw-2-2 (107 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-sparsity
Ar-ref-1.inp -41.93881704587660 OK ( 0.94 sec)
Ar-ref-2.inp -42.09263109461517 OK ( 0.98 sec)
Ar-ref-3.inp -42.11488990470018 OK ( 7.42 sec)
Ar-ref-4.inp -42.28547136845751 OK ( 8.56 sec)
Ar-ref-5.inp -42.11488990470018 OK ( 4.24 sec)
Ar-ref-6.inp -42.28547136845751 OK ( 3.83 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-sparsity (98 of 225) done in 29.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-epr-1 (108 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/SE/regtest-2-1
H2O-MNDO.inp -351.41062851273364 OK ( 0.13 sec)
c2h4.inp -311.78373390456733 OK ( 0.15 sec)
ch2o.inp -475.58698781898659 OK ( 0.16 sec)
ch4.inp -180.05471494670979 OK ( 0.14 sec)
ch4-restart.inp -180.05471494670988 OK ( 0.11 sec)
h2o.inp -348.56201315272006 OK ( 0.27 sec)
h2o_lsd.inp -348.56201315083575 OK ( 0.37 sec)
h2op.inp -325.35457974557704 OK ( 0.20 sec)
hcn.inp -346.49686119222844 OK ( 0.13 sec)
hf.inp -499.98506659307856 OK ( 0.24 sec)
nh4.inp -256.98965446201572 OK ( 0.17 sec)
st.inp -2068.33296097919083 OK ( 0.76 sec)
ch4-ot.inp -180.05385433112926 OK ( 0.25 sec)
h2o_lsd-ot.inp -348.56201309940394 OK ( 3.72 sec)
O-ROKS.inp -316.09951999999998 OK ( 0.09 sec)
O2-ROKS.inp -641.56947944509795 OK ( 0.39 sec)
NO2-ROKS.inp -746.41195758854076 OK ( 0.38 sec)
hf_z.inp -499.28113628477752 OK ( 0.32 sec)
h2o_meta.inp -0.127588615393E+02 OK ( 2.39 sec)
H2O-PDDG.inp -327.87747718063758 OK ( 0.16 sec)
b2h6_pm6.inp -191.26932146375464 OK ( 0.34 sec)
ch2o_pm6.inp -440.23051289700749 OK ( 0.29 sec)
hcn_pm6.inp -314.52868313880816 OK ( 0.25 sec)
md.inp -233.396761017515246 OK ( 1.36 sec)
O2-ROKS-PM6.inp -580.14588779285589 OK ( 0.38 sec)
hcl.inp -279.22122951626676 OK ( 3.02 sec)
hcl_ot.inp -279.22471953347076 OK ( 8.07 sec)
hcl_z.inp -279.21403016786417 OK ( 3.22 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/SE/regtest-2-1 (96 of 225) done in 38.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/Fist/regtest-4 (109 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-dft-vdw-corr-2
dftd3_t4.inp -0.02290735609940 OK ( 1.49 sec)
dftd3_t5.inp -0.00012095226817 OK ( 1.96 sec)
dftd3_t6.inp -84.2986351038 OK ( 3.09 sec)
dftd3_t7.inp -84.2986244998 OK ( 3.27 sec)
dftd3_t8.inp -0.00115782786021 OK ( 6.04 sec)
dftd3_t9.inp -0.00115772641844 OK ( 2.37 sec)
dftd3_t10.inp -0.00117296325816 OK ( 2.33 sec)
dftd3_t11.inp -84.2986400085 OK ( 3.27 sec)
dftd3_t12.inp -0.00117296325816 OK ( 2.10 sec)
dftd3_t13.inp -0.00045037056834 OK ( 0.60 sec)
dftd3_t14.inp -0.00022349123009 OK ( 0.56 sec)
argon01.inp -85.04629441805056 OK ( 0.84 sec)
argon02.inp -85.20827669187078 OK ( 0.91 sec)
argon03.inp -84.84223597618825 OK ( 2.09 sec)
argon04.inp -84.50690854136570 OK ( 0.91 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-dft-vdw-corr-2 (97 of 225) done in 38.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/Fist/regtest-3 (110 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-admm-2
CH3-BP-CAUCHY_SUBSPACE.inp -7.36936248122535 OK ( 4.83 sec)
CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp -7.40082080372850 OK ( 6.04 sec)
CH3-BP-CAUCHY.inp -7.36936248122535 OK ( 5.37 sec)
CH3-BP-CAUCHY_OT_OFF.inp -7.40082080372850 OK ( 5.79 sec)
CH4-BP-MO_DIAG.inp -8.07859057532620 OK ( 3.06 sec)
CH4-BP-MO_NO_DIAG.inp -8.07859057532621 OK ( 3.54 sec)
CH4-BP-NONE.inp -8.07630758934356 OK ( 2.90 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-admm-2 (99 of 225) done in 35.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-rma (111 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-ps-implicit-1-2
Ar_mixed_periodic_planar.inp -21.07466877797546 OK ( 7.37 sec)
Ar_mixed_periodic_cuboidal.inp -21.07467013672430 OK ( 8.63 sec)
Ar_mixed_periodic_cylindrical.inp -21.07466822209002 OK ( 10.10 sec)
Ar_mixed_periodic_cylindrical_yaa_zaa.inp -21.07438626230252 OK ( 1.54 sec)
Ar_neumann.inp -21.07453252012998 OK ( 17.09 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-ps-implicit-1-2 (95 of 225) done in 47.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-hybrid-3 (112 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/SE/regtest
H2O-MNDO.inp -351.41062851273369 OK ( 0.17 sec)
c2h4.inp -311.78373390456733 OK ( 0.16 sec)
ch2o.inp -475.58698781898926 OK ( 0.17 sec)
ch4.inp -180.05471494670982 OK ( 0.15 sec)
ch4-restart.inp -180.05471494670982 OK ( 0.07 sec)
h2o.inp -348.56201315272011 OK ( 0.27 sec)
h2o_lsd.inp -348.56201315083575 OK ( 0.33 sec)
h2op.inp -325.35457974557704 OK ( 0.14 sec)
hcn.inp -346.49686119222844 OK ( 0.09 sec)
hf.inp -499.98506659307856 OK ( 0.41 sec)
nh4.inp -256.98965446201555 OK ( 0.14 sec)
st.inp -2068.33296094979005 OK ( 0.82 sec)
ch4-ot.inp -180.05385433112937 OK ( 0.24 sec)
h2o_lsd-ot.inp -348.56201309940423 OK ( 3.71 sec)
O-ROKS.inp -316.09951999999998 OK ( 0.08 sec)
O2-ROKS.inp -641.56947944509909 OK ( 0.37 sec)
NO2-ROKS.inp -746.41195754911928 OK ( 0.34 sec)
c2h4_rm1.inp -306.76506723638983 OK ( 0.10 sec)
h2op_2.inp -329.25843415953085 OK ( 0.72 sec)
h2po4.inp -2630.34613336754137 OK ( 2.28 sec)
geom.inp -5484.98115383716686 OK ( 3.03 sec)
b2h6_pm6.inp -191.26932146375438 OK ( 0.31 sec)
ch2o_pm6.inp -440.23051289700732 OK ( 0.26 sec)
hcn_pm6.inp -314.52868313880884 OK ( 0.28 sec)
H2O-MNDOD.inp -351.41062850631948 OK ( 0.29 sec)
hcl.inp -277.98253318495551 OK ( 0.14 sec)
brcl.inp -421.70439235613492 OK ( 0.18 sec)
sih_x.inp -96.26092844300443 OK ( 0.14 sec)
sih_y.inp -96.26092844300446 OK ( 0.15 sec)
tio.inp -349.24954119989445 OK ( 0.24 sec)
tio_noheader.inp -349.24954119989445 OK ( 0.17 sec)
H2O-MNDO-si.inp -351.41062850810084 OK ( 0.11 sec)
H2O-MNDO-si-nc.inp -351.41062851273369 OK ( 0.15 sec)
h2o_gks.inp -312.50238362395925 OK ( 0.11 sec)
h2o_gks_p.inp -312.50255232278153 OK ( 3.12 sec)
h2o_gks_e.inp -312.28506268669423 OK ( 0.72 sec)
ice-ewald-mol.inp -2502.02061965270150 OK ( 0.31 sec)
ice-ewald-nomol.inp -2502.02061965270059 OK ( 0.32 sec)
ice-ewald-r_cut.inp -2502.01852258319150 OK ( 0.29 sec)
dimer_atprop.inp -697.08211512093101 OK ( 0.74 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/SE/regtest (101 of 225) done in 36.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/Fist/regtest-excl-R (113 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-double-hybrid-2
H2O_B2GPPLYP.inp -76.407240364454367 OK ( 17.76 sec)
H2O_DSD-BLYP.inp -76.445481876244116 OK ( 18.29 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-double-hybrid-2 (100 of 225) done in 37.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QMMM/QS/regtest-3 (114 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-dm-ls-scf-1
H2-big-1.inp -27.808422055041142 OK ( 1.09 sec)
H2-big-2.inp -27.808422055528261 OK ( 0.96 sec)
H2-big-3.inp -27.808586398678841 OK ( 1.03 sec)
H2-big-4.inp -27.809113704800701 OK ( 0.93 sec)
H2-big-5.inp -18.233645147453657 OK ( 0.47 sec)
H2-big-6.inp -18.233645147453657 OK ( 0.41 sec)
H2-big-7.inp -27.808422055041142 OK ( 1.75 sec)
H2-big-8.inp -27.808422055041142 OK ( 1.81 sec)
H2-big-9.inp -27.808395635731472 OK ( 0.94 sec)
H2-big-10.inp -27.861568908058658 OK ( 3.95 sec)
H2-big-11.inp -27.861590054029726 OK ( 7.13 sec)
H2-big-12.inp -27.808422055041142 OK ( 1.02 sec)
H2O-32-se-ls-2.inp -91.844809918052079 OK ( 0.77 sec)
H2-big-nimages.inp -27.808422055041149 OK ( 0.92 sec)
H2O-32-dftb-ls-2.inp -32.574187310759356 OK ( 0.25 sec)
H2O-32-dftb-ls-2-2.inp -32.566467831901434 OK ( 0.67 sec)
H2O-32-dftb-ls-3.inp -65.156508574688999 OK ( 0.26 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-dm-ls-scf-1 (102 of 225) done in 32.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/Fist/regtest-excl-G (115 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-md-extrap
extrap-1.inp -34.29743948288445 OK ( 1.03 sec)
extrap-2.inp -34.29743973262725 OK ( 1.24 sec)
extrap-3.inp -34.29743973259220 OK ( 1.22 sec)
extrap-4.inp -23.96820372058736 OK ( 1.16 sec)
extrap-5.inp -34.29743973259221 OK ( 1.06 sec)
extrap-6.inp -34.29743996643133 OK ( 1.03 sec)
extrap-7.inp -24.76644638274715 OK ( 1.08 sec)
extrap-8.inp -34.29743818524953 OK ( 0.96 sec)
extrap-9.inp -34.29743969070993 OK ( 1.32 sec)
extrap-10.inp -34.29743973259221 OK ( 1.16 sec)
extrap-1-far.inp -34.03789137521005 OK ( 0.99 sec)
extrap-2-far.inp -34.03789135561546 OK ( 3.55 sec)
extrap-3-far.inp -34.03789135566714 OK ( 0.90 sec)
extrap-4-far.inp -34.03789135568078 OK ( 0.95 sec)
extrap-5-far.inp -34.03789135566714 OK ( 0.82 sec)
extrap-6-far.inp -34.03789123925007 OK ( 0.89 sec)
extrap-7-far.inp -34.03789133026773 OK ( 0.98 sec)
extrap-8-far.inp -34.03789135566629 OK ( 0.81 sec)
extrap-9-far.inp -34.03789156693573 OK ( 1.13 sec)
extrap-10-far.inp -34.03789135566713 OK ( 0.96 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-md-extrap (104 of 225) done in 32.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/ATOM/regtest-2 (116 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-pod
hellium-pbe-3A.inp -5.07324596212970 OK ( 11.75 sec)
hellium-pbe-4A.inp -4.96152027219959 OK ( 26.85 sec)
hellium-pbe-5A.inp -4.96149931117477 OK ( 21.71 sec)
ethylene-pbe-4A.inp -26.56120428551344 OK ( 13.59 sec)
furane-pbe-4A.inp -80.83277822270709 OK ( 35.83 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-pod (76 of 225) done in 112.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-lrigpw (117 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-admm-dm
CH3-BP-McWeeny.inp -7.36936247358137 OK ( 5.85 sec)
CH3-BP-NONE_DM.inp -7.36784989122524 OK ( 5.25 sec)
CH3-BP-NONE_DM_OT_OFF.inp -7.39804787150447 OK ( 6.65 sec)
CH4-BP-NONE_DM.inp -8.07630758934355 OK ( 3.06 sec)
CH4-BP-NONE_DM_OT_OFF.inp -8.07712135364411 OK ( 3.25 sec)
2H2O-BLOCKED-NONE_DM.inp -34.07703448824593 OK ( 2.69 sec)
H2+-BLOCKED-NONE_DM.inp -0.45795647554813 OK ( 3.73 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-admm-dm (103 of 225) done in 36.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-lrigpw-2 (118 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-double-hybrid-3
H2O_B2PLYP_D3.inp -76.418610960210984 OK ( 18.86 sec)
CH3_B2PLYP_allelec.inp -39.776989558289110 OK ( 16.70 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-double-hybrid-3 (105 of 225) done in 37.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-admm-3 (119 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-epr-1
NO2-EPR-1.inp -0.133929E-02 OK ( 4.49 sec)
NO2-EPR-2.inp -0.173885E-02 OK ( 5.74 sec)
NO2-EPR-3.inp -0.140565E-02 OK ( 5.53 sec)
NO2-EPR-keys-1.inp -0.137161E-02 OK ( 3.82 sec)
H2Om.inp -75.90112324269245 OK ( 5.25 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-epr-1 (108 of 225) done in 28.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-cdft-3 (120 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-gpw-2-2
H2O-meta_kinds.inp -17.16166674841394 OK ( 3.48 sec)
H2O-meta.inp -17.16168353864566 OK ( 3.15 sec)
H2O-meta_res0.inp -17.16173774136355 OK ( 1.35 sec)
H2O-meta_res1.inp -17.16200759021189 OK ( 0.78 sec)
H2O-meta_res2.inp -17.16019189138900 OK ( 1.82 sec)
H2O-meta_res3.inp -17.16211383661780 OK ( 1.75 sec)
H2O-tpss.inp -34.47564039699695 OK ( 1.19 sec)
H2O-tpss_new.inp -34.47564039699695 OK ( 1.07 sec)
farming.inp - OK ( 3.17 sec)
H2O-meta_coord.inp -0.171568202244E+02 OK ( 3.13 sec)
H2O-meta_coord_1.inp -0.171612333222E+02 OK ( 1.82 sec)
H2O-meta_coord_2.inp -0.171568200698E+02 OK ( 1.70 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-gpw-2-2 (107 of 225) done in 29.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-gw-cubic (121 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-rma
H2O-32-dftb-ls-2_mult.inp -32.574187310759356 OK ( 0.24 sec)
H2O-32-dftb-ls-2.inp -32.574187310759356 OK ( 0.23 sec)
H2O-OT-ASPC-1.inp -17.13993294772327 OK ( 1.52 sec)
H2O-OT-ASPC-1_clusters.inp -17.13993294772328 OK ( 1.45 sec)
H2-big-nimages.inp -27.808422055041135 OK ( 0.90 sec)
H2-big-nimages_clusters.inp -27.808422055041163 OK ( 0.88 sec)
H2O_grad_gpw.inp -17.082584774517663 OK ( 11.38 sec)
OH-H2O-bsse.inp -0.112213 OK ( 3.48 sec)
H2O-6.inp -17.14603641576940 OK ( 0.32 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-rma (111 of 225) done in 25.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-double-hybrid-1 (122 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-ps-implicit-2-3
H2O_mixed_periodic_cuboidal.inp -17.23631233710249 OK ( 30.96 sec)
H2O_mixed_periodic_cylindrical.inp -17.32193412960757 OK ( 10.01 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-ps-implicit-2-3 (106 of 225) done in 43.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-mp2-4 (123 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/Fist/regtest-3
silicon_cluster.inp -14.0002460043 OK ( 0.14 sec)
silicon_cluster_2.inp -0.141634971034E+02 OK ( 0.17 sec)
silicon_cluster_3.inp -14.5034022524 OK ( 0.16 sec)
silicon_cluster_4.inp -14.5520435455 OK ( 0.21 sec)
silicon_cluster_5.inp -14.5662767168 OK ( 0.13 sec)
silicon_cluster_6.inp -0.145636857875E+02 OK ( 0.17 sec)
al2o3.inp -0.281494799779E+03 OK ( 0.41 sec)
al2o3-res.inp -0.281518554272E+03 OK ( 0.95 sec)
nh3_4x6.inp -0.609069034682E+00 OK ( 0.26 sec)
nh3_4x6_npt.inp -0.612567635316E+00 OK ( 0.25 sec)
nh3_dist.inp -0.609068776607E+00 OK ( 0.27 sec)
nh3_dist_npt.inp -0.612567549413E+00 OK ( 0.29 sec)
cu_eam_0.inp 0.165412608009751 OK ( 0.24 sec)
cu_eam_1.inp -0.409714991820E+01 OK ( 0.20 sec)
cu_eam_2.inp -0.409677836585E+01 OK ( 0.21 sec)
cu_eam_3.inp -0.089118611086518 OK ( 1.60 sec)
NaCl.inp -0.754271873807E+02 OK ( 0.33 sec)
NaCl-H2O.inp -0.848001875280E+01 OK ( 0.32 sec)
water_2_TS.inp -0.0007023080 OK ( 2.88 sec)
water_2_TS_CG.inp -0.0034700359 OK ( 6.35 sec)
argon.inp -0.0001787063 OK ( 1.32 sec)
2d_pot.inp -0.3565470068 OK ( 0.15 sec)
ace_ala_nme.inp -0.1185300854 OK ( 0.42 sec)
ace_ala_nme-ambconn.inp -0.1185300850 OK ( 0.34 sec)
ace_ala_nme-amber.inp -0.1257394724 OK ( 0.33 sec)
agpt.inp -0.292077327941E+01 OK ( 0.44 sec)
flibe_nopol.inp 0.112600280917E-01 OK ( 0.11 sec)
fli_nopol_small1.inp 2.935980450547099 OK ( 0.08 sec)
fli_nopol_small2.inp 0.008731955712438 OK ( 0.06 sec)
fli_nopol_small3.inp 0.000003641354401 OK ( 0.08 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/Fist/regtest-3 (110 of 225) done in 30.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-sym-3 (124 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-hybrid-3
CH3-hybrid-HSE06-lsd.inp -39.78495160296417 OK ( 3.94 sec)
H2O-hybrid-b3lyp_shortcut.inp -76.37338938968971 OK ( 1.71 sec)
H2O-hybrid-pbe0_shortcut.inp -76.31995333432717 OK ( 1.87 sec)
Li-hybrid-rcam-b3lyp.inp -7.44607732702198 OK ( 4.49 sec)
Ne-hybrid-rcam-b3lyp.inp -128.87260245447379 OK ( 1.51 sec)
Li-hybrid-MCY3.inp -7.46323602712932 OK ( 6.25 sec)
Ne-hybrid-MCY3.inp -128.86159937471217 OK ( 2.14 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-hybrid-3 (112 of 225) done in 25.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-gpw-6-4 (125 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/Fist/regtest-4
acn.inp -0.188181595734E+00 OK ( 4.06 sec)
nh3-meta-1.inp 0.110355972496E+00 OK ( 0.50 sec)
nh3-meta-ref.inp - OK ( 0.23 sec)
nh3-meta-ref2.inp - OK ( 0.12 sec)
nh3-meta-2.inp 0.103662033913E+00 OK ( 0.52 sec)
ethene_colv0.inp 0.646389311106E-02 OK ( 0.43 sec)
ethene_colv1.inp 0.646562668341E-02 OK ( 0.40 sec)
ethene_colv1_npt.inp 0.171895688589E-02 OK ( 0.48 sec)
ethene_colv2.inp 0.176743868469E-01 OK ( 0.40 sec)
ethene_colv2_npt.inp 0.392783972586E-02 OK ( 0.41 sec)
H2O-32_SPME_fp.inp -0.573500908078E+00 OK ( 0.42 sec)
H2O-restraint.inp 0.160734238008E-02 OK ( 0.09 sec)
ethene-restraint.inp 0.813931133127E-03 OK ( 0.23 sec)
ethene-restraint2.inp 0.813931133127E-03 OK ( 0.19 sec)
ethene-no-restraint.inp 0.800426170863E-03 OK ( 0.19 sec)
ethene-ck-restraint.inp 0.800426170863E-03 OK ( 0.21 sec)
H2O-restraint_3x3.inp 0.769155421056E-03 OK ( 0.10 sec)
nh3-restraint4x6.inp 0.503664372190E-02 OK ( 0.21 sec)
nh3-restraint-fixd.inp 0.276479131856E-02 OK ( 0.20 sec)
loop.inp -0.110975214201E+01 OK ( 0.23 sec)
pentadiene.inp 0.347129306923E-01 OK ( 0.16 sec)
cyhex.inp 0.334467445119E-01 OK ( 0.17 sec)
cycbut.inp 0.146699955633E+00 OK ( 0.14 sec)
H2O-1.inp -0.170754712777E-03 OK ( 0.10 sec)
H2O-2-mul0.inp -0.170754712777E-03 OK ( 0.09 sec)
H2O-2-ovwr.inp -0.170754712777E-03 OK ( 0.11 sec)
H2O-2-multi.inp -0.170754712777E-03 OK ( 0.11 sec)
H2O-2-multi-pw.inp -0.170754712777E-03 OK ( 0.14 sec)
h2o2_amber.inp 0.379102174525E-01 OK ( 0.12 sec)
gly_amber.inp -0.734794690516E-02 OK ( 0.21 sec)
mol_amber.inp -0.785339124023E-02 OK ( 0.15 sec)
acn_respa.inp -0.161228239673E+00 OK ( 0.44 sec)
nh3-restraint-fixd-2.inp 0.0010863072 OK ( 0.23 sec)
nh3_wat-restraint-fixd-3.inp -0.0061030813 OK ( 0.42 sec)
nh3_wat-restraint-fixd-4.inp -0.0061030820 OK ( 0.23 sec)
nh3_bfgs.inp -0.0000637288 OK ( 0.21 sec)
nh3_bfgs_r.inp -0.0000637306 OK ( 0.18 sec)
ethene_colv1_growth.inp 0.124972876336E-01 OK ( 0.40 sec)
ethene_colv1_growth_lim.inp 0.877162065629E-02 OK ( 0.41 sec)
H2O-restraint_2.inp 0.200251478411E-03 OK ( 0.14 sec)
H2O-restraint_2r.inp 0.232271778519E-03 OK ( 0.14 sec)
nh3-meta-walks_1.inp 0.709668226001E-03 OK ( 0.40 sec)
nh3-meta-walks_2.inp 0.116427166940E-01 OK ( 0.41 sec)
nh3-meta-walks_1r.inp 0.955868401521E-02 OK ( 0.52 sec)
nh3-meta-walks_2r.inp 0.146633526493E-01 OK ( 0.42 sec)
H2O-meta-combine.inp 0.103515792143E-02 OK ( 0.16 sec)
lewis.inp -25.423499443424980 OK ( 0.34 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/Fist/regtest-4 (109 of 225) done in 33.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/LIBTEST (126 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QMMM/QS/regtest-3
C4H10-qmmm-gauss-0.inp -27.99541166135153 OK ( 0.52 sec)
C4H10-qmmm-gauss-1.inp -27.99615935895864 OK ( 0.38 sec)
C4H10-qmmm-gauss-2.inp -14.5644203759 OK ( 0.48 sec)
C4H10-qmmm-gauss-3.inp -16.28646466218869 OK ( 0.80 sec)
C4H10-qmmm-gauss-4.inp -14.20640099629949 OK ( 0.86 sec)
C4H10-qmmm-gauss-5.inp -14.20640099629948 OK ( 0.79 sec)
C4H10-qmmm-gauss-6.inp -14.20640099629962 OK ( 0.80 sec)
C4H10-qmmm-gauss-7.inp -14.93841856898769 OK ( 0.78 sec)
C4H10-qmmm-gauss-9.inp -14.5593809075 OK ( 0.45 sec)
C4H10-qmmm-gauss-10.inp -58.7819435512 OK ( 0.59 sec)
C4H10-qmmm-gauss-11.inp -69.4186451941 OK ( 1.15 sec)
C11H24-qmmm-gauss-0.inp -27.4305594837 OK ( 1.15 sec)
sio2-qmmm-gauss-1.inp -487.25602647620707 OK ( 0.96 sec)
sio2-qmmm-gauss-2.inp -487.31898447629749 OK ( 0.98 sec)
sio2-qmmm-gauss-3.inp -488.02714101493729 OK ( 0.60 sec)
constr.inp -28.2314151412 OK ( 1.92 sec)
C4H10-qmmm-gauss-12.inp -14.20640099629960 OK ( 0.79 sec)
constr_hb_mm.inp -30.72831524242645 OK ( 1.42 sec)
constr_hb_qm.inp -30.55019251857268 OK ( 1.34 sec)
water_3_dist.inp -0.171314409831E+02 OK ( 0.66 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QMMM/QS/regtest-3 (114 of 225) done in 25.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/Fist/regtest-5-vib (127 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/Fist/regtest-excl-R
ethanol_both_rcut10.0_e1-1_v1-1___R.inp -0.067825285296427 OK ( 0.13 sec)
ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp -0.051399456590101 OK ( 0.12 sec)
ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp -0.041787424987134 OK ( 0.16 sec)
ethanol_both_rcut10.0_e1-1_v1-1__SR.inp -0.058213303930123 OK ( 0.13 sec)
ethanol_both_rcut10.0_e1-1_v1-2___R.inp -0.052519373486897 OK ( 0.13 sec)
ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp -0.036093544780570 OK ( 0.13 sec)
ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp -0.026486128601906 OK ( 0.10 sec)
ethanol_both_rcut10.0_e1-1_v1-2__SR.inp -0.042912007544895 OK ( 0.13 sec)
ethanol_both_rcut10.0_e1-1_v1-3___R.inp -0.049870722395851 OK ( 0.15 sec)
ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp -0.033444893689524 OK ( 0.11 sec)
ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp -0.023840809773987 OK ( 0.14 sec)
ethanol_both_rcut10.0_e1-1_v1-3__SR.inp -0.040266688716976 OK ( 0.13 sec)
ethanol_both_rcut10.0_e1-1_v1-4___R.inp -0.049784586698598 OK ( 0.13 sec)
ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp -0.033358757992271 OK ( 0.13 sec)
ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp -0.023754819592293 OK ( 0.11 sec)
ethanol_both_rcut10.0_e1-1_v1-4__SR.inp -0.040180698535282 OK ( 0.11 sec)
ethanol_both_rcut10.0_e1-2_v1-1___R.inp -0.039767406255664 OK ( 0.12 sec)
ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp -0.035534664456785 OK ( 0.12 sec)
ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp -0.028039341778118 OK ( 0.15 sec)
ethanol_both_rcut10.0_e1-2_v1-1__SR.inp -0.032272133723720 OK ( 0.12 sec)
ethanol_both_rcut10.0_e1-2_v1-2___R.inp -0.024461494446134 OK ( 0.14 sec)
ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp -0.020228752647254 OK ( 0.15 sec)
ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp -0.012738045392889 OK ( 0.13 sec)
ethanol_both_rcut10.0_e1-2_v1-2__SR.inp -0.016970837338492 OK ( 0.12 sec)
ethanol_both_rcut10.0_e1-2_v1-3___R.inp -0.021812843355088 OK ( 0.11 sec)
ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp -0.017580101556208 OK ( 0.17 sec)
ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp -0.010092726564970 OK ( 0.14 sec)
ethanol_both_rcut10.0_e1-2_v1-3__SR.inp -0.014325518510573 OK ( 0.16 sec)
ethanol_both_rcut10.0_e1-2_v1-4___R.inp -0.021726707657834 OK ( 0.13 sec)
ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp -0.017493965858955 OK ( 0.14 sec)
ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp -0.010006736383276 OK ( 0.14 sec)
ethanol_both_rcut10.0_e1-2_v1-4__SR.inp -0.014239528328878 OK ( 0.11 sec)
ethanol_both_rcut10.0_e1-3_v1-1___R.inp -0.025238485847246 OK ( 0.14 sec)
ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp -0.023779619348268 OK ( 0.15 sec)
ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp -0.019459360010946 OK ( 0.12 sec)
ethanol_both_rcut10.0_e1-3_v1-1__SR.inp -0.020918276566842 OK ( 0.10 sec)
ethanol_both_rcut10.0_e1-3_v1-2___R.inp -0.009932574037716 OK ( 0.13 sec)
ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp -0.008473707538738 OK ( 0.13 sec)
ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp -0.004158063625718 OK ( 0.11 sec)
ethanol_both_rcut10.0_e1-3_v1-2__SR.inp -0.005616980181613 OK ( 0.13 sec)
ethanol_both_rcut10.0_e1-3_v1-3___R.inp -0.007283922946670 OK ( 0.14 sec)
ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp -0.005825056447692 OK ( 0.12 sec)
ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp -0.001512744797799 OK ( 0.10 sec)
ethanol_both_rcut10.0_e1-3_v1-3__SR.inp -0.002971661353694 OK ( 0.12 sec)
ethanol_both_rcut10.0_e1-3_v1-4___R.inp -0.007197787249416 OK ( 0.13 sec)
ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp -0.005738920750438 OK ( 0.11 sec)
ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp -0.001426754616104 OK ( 0.13 sec)
ethanol_both_rcut10.0_e1-3_v1-4__SR.inp -0.002885671172000 OK ( 0.13 sec)
ethanol_both_rcut10.0_e1-4_v1-1___R.inp -0.017731465537833 OK ( 0.11 sec)
ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp -0.017738173247161 OK ( 0.11 sec)
ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp -0.016063799952427 OK ( 0.10 sec)
ethanol_both_rcut10.0_e1-4_v1-1__SR.inp -0.016057142300378 OK ( 0.12 sec)
ethanol_both_rcut10.0_e1-4_v1-2___R.inp -0.002425553728303 OK ( 0.10 sec)
ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp -0.002432261437631 OK ( 0.13 sec)
ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp -0.000762503567198 OK ( 0.12 sec)
ethanol_both_rcut10.0_e1-4_v1-2__SR.inp -0.000755845915150 OK ( 0.16 sec)
ethanol_both_rcut10.0_e1-4_v1-3___R.inp 0.000223097362743 OK ( 0.10 sec)
ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp 0.000216389653415 OK ( 0.15 sec)
ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp 0.001882815260721 OK ( 0.12 sec)
ethanol_both_rcut10.0_e1-4_v1-3__SR.inp 0.001889472912769 OK ( 0.13 sec)
ethanol_both_rcut10.0_e1-4_v1-4___R.inp 0.000309233059997 OK ( 0.12 sec)
ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp 0.000302525350669 OK ( 0.11 sec)
ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp 0.001968805442415 OK ( 0.12 sec)
ethanol_both_rcut10.0_e1-4_v1-4__SR.inp 0.001975463094463 OK ( 0.12 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/Fist/regtest-excl-R (113 of 225) done in 31.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-hfx-stress (128 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/ATOM/regtest-2
H.inp -0.499999999830 OK ( 0.22 sec)
He_1.inp -1.399307796698 OK ( 0.07 sec)
He_2.inp -1.336212351224 OK ( 0.07 sec)
He_3.inp -1.416270865184 OK ( 0.11 sec)
He_4.inp -1.344280962964 OK ( 0.07 sec)
He_5.inp -1.408879880907 OK ( 0.07 sec)
F_1.inp -24.171954774816 OK ( 0.10 sec)
F_2.inp -24.171954774816 OK ( 0.12 sec)
F_3.inp -24.171954774816 OK ( 0.10 sec)
F_4.inp -23.517790822114 OK ( 0.08 sec)
F_5.inp -23.437623684262 OK ( 0.09 sec)
U.inp -25598.253318868781 OK ( 3.71 sec)
Ru.inp -15.9518066199 OK ( 1.47 sec)
Ru_basis.inp -15.951806619855 OK ( 0.10 sec)
Ru_conf.inp -15.9897774741 OK ( 3.23 sec)
atom_1.inp -0.462506882641 OK ( 0.11 sec)
atom_2.inp -0.356859139125 OK ( 0.14 sec)
atom_3.inp -0.462506882641 OK ( 0.08 sec)
atom_4.inp -0.146531730136 OK ( 0.11 sec)
atom_5.inp -0.462506882641 OK ( 0.10 sec)
atom_c1.inp -0.460470116001 OK ( 0.06 sec)
atom_c2.inp -0.348633649362 OK ( 0.07 sec)
atom_c3.inp -0.460470116001 OK ( 0.07 sec)
atom_c4.inp -0.038182392054 OK ( 0.07 sec)
atom_c5.inp -0.460470116001 OK ( 0.08 sec)
slater_0.inp -2.847630187388 OK ( 0.05 sec)
slater_1.inp -526.292493965898 OK ( 0.07 sec)
slater_2.inp -24.243036046113 OK ( 0.19 sec)
slater_3.inp -2.838751324071 OK ( 0.08 sec)
slater_4.inp 8.063992740899 OK ( 0.08 sec)
slater_5.inp 109583.1142107928 OK ( 0.06 sec)
slater_6.inp 654139958.6122357845 OK ( 0.15 sec)
slater_7.inp -2.8616551247 OK ( 0.39 sec)
slater_8.inp -0.1875976021 OK ( 0.08 sec)
slater_9.inp -525.7615443522 OK ( 0.14 sec)
slater_10.inp -2.841058209720 OK ( 0.05 sec)
Hg.inp -19602.261685089848 OK ( 1.28 sec)
C.inp -37.799871796426 OK ( 0.23 sec)
C_ADMM.inp -37.758721798835 OK ( 0.20 sec)
C_tpss.inp -37.801438870459 OK ( 0.30 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/ATOM/regtest-2 (116 of 225) done in 28.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-admm-1 (129 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/Fist/regtest-excl-G
ethanol_both_rcut10.0_e1-1_v1-1___G.inp -0.063879789065085 OK ( 0.13 sec)
ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp -0.047447252649433 OK ( 0.14 sec)
ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp -0.041088956064663 OK ( 0.15 sec)
ethanol_both_rcut10.0_e1-1_v1-1__SG.inp -0.057521492659697 OK ( 0.13 sec)
ethanol_both_rcut10.0_e1-1_v1-2___G.inp -0.048573877255555 OK ( 0.14 sec)
ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp -0.032141340839903 OK ( 0.13 sec)
ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp -0.025787659679435 OK ( 0.14 sec)
ethanol_both_rcut10.0_e1-1_v1-2__SG.inp -0.042220196274469 OK ( 0.13 sec)
ethanol_both_rcut10.0_e1-1_v1-3___G.inp -0.045925226164509 OK ( 0.13 sec)
ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp -0.029492689748857 OK ( 0.11 sec)
ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp -0.023142340851516 OK ( 0.13 sec)
ethanol_both_rcut10.0_e1-1_v1-3__SG.inp -0.039574877446549 OK ( 0.12 sec)
ethanol_both_rcut10.0_e1-1_v1-4___G.inp -0.045839090467255 OK ( 0.13 sec)
ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp -0.029406554051603 OK ( 0.11 sec)
ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp -0.023056350669822 OK ( 0.12 sec)
ethanol_both_rcut10.0_e1-1_v1-4__SG.inp -0.039488887264855 OK ( 0.11 sec)
ethanol_both_rcut10.0_e1-2_v1-1___G.inp -0.035821910024322 OK ( 0.13 sec)
ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp -0.031582460516117 OK ( 0.17 sec)
ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp -0.027340872855647 OK ( 0.15 sec)
ethanol_both_rcut10.0_e1-2_v1-1__SG.inp -0.031580322453294 OK ( 0.16 sec)
ethanol_both_rcut10.0_e1-2_v1-2___G.inp -0.020515998214792 OK ( 0.14 sec)
ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp -0.016276548706587 OK ( 0.14 sec)
ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp -0.012039576470418 OK ( 0.14 sec)
ethanol_both_rcut10.0_e1-2_v1-2__SG.inp -0.016279026068066 OK ( 0.15 sec)
ethanol_both_rcut10.0_e1-2_v1-3___G.inp -0.017867347123746 OK ( 0.11 sec)
ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp -0.013627897615541 OK ( 0.14 sec)
ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp -0.009394257642499 OK ( 0.13 sec)
ethanol_both_rcut10.0_e1-2_v1-3__SG.inp -0.013633707240146 OK ( 0.11 sec)
ethanol_both_rcut10.0_e1-2_v1-4___G.inp -0.017781211426492 OK ( 0.12 sec)
ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp -0.013541761918287 OK ( 0.12 sec)
ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp -0.009308267460805 OK ( 0.12 sec)
ethanol_both_rcut10.0_e1-2_v1-4__SG.inp -0.013547717058452 OK ( 0.17 sec)
ethanol_both_rcut10.0_e1-3_v1-1___G.inp -0.021292989615903 OK ( 0.13 sec)
ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp -0.019827415407600 OK ( 0.11 sec)
ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp -0.018760891088475 OK ( 0.13 sec)
ethanol_both_rcut10.0_e1-3_v1-1__SG.inp -0.020226465296415 OK ( 0.11 sec)
ethanol_both_rcut10.0_e1-3_v1-2___G.inp -0.005987077806373 OK ( 0.12 sec)
ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp -0.004521503598070 OK ( 0.13 sec)
ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp -0.003459594703247 OK ( 0.12 sec)
ethanol_both_rcut10.0_e1-3_v1-2__SG.inp -0.004925168911187 OK ( 0.13 sec)
ethanol_both_rcut10.0_e1-3_v1-3___G.inp -0.003338426715327 OK ( 0.12 sec)
ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp -0.001872852507024 OK ( 0.11 sec)
ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp -0.000814275875328 OK ( 0.10 sec)
ethanol_both_rcut10.0_e1-3_v1-3__SG.inp -0.002279850083268 OK ( 0.13 sec)
ethanol_both_rcut10.0_e1-3_v1-4___G.inp -0.003252291018073 OK ( 0.09 sec)
ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp -0.001786716809771 OK ( 0.12 sec)
ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp -0.000728285693633 OK ( 0.13 sec)
ethanol_both_rcut10.0_e1-3_v1-4__SG.inp -0.002193859901574 OK ( 0.13 sec)
ethanol_both_rcut10.0_e1-4_v1-1___G.inp -0.013785969306490 OK ( 0.09 sec)
ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp -0.013785969306494 OK ( 0.13 sec)
ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp -0.015365331029956 OK ( 0.11 sec)
ethanol_both_rcut10.0_e1-4_v1-1__SG.inp -0.015365331029952 OK ( 0.10 sec)
ethanol_both_rcut10.0_e1-4_v1-2___G.inp 0.001519942503040 OK ( 0.13 sec)
ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp 0.001519942503036 OK ( 0.15 sec)
ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp -0.000064034644727 OK ( 0.12 sec)
ethanol_both_rcut10.0_e1-4_v1-2__SG.inp -0.000064034644724 OK ( 0.12 sec)
ethanol_both_rcut10.0_e1-4_v1-3___G.inp 0.004168593594086 OK ( 0.12 sec)
ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp 0.004168593594083 OK ( 0.16 sec)
ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp 0.002581284183192 OK ( 0.21 sec)
ethanol_both_rcut10.0_e1-4_v1-3__SG.inp 0.002581284183195 OK ( 0.14 sec)
ethanol_both_rcut10.0_e1-4_v1-4___G.inp 0.004254729291340 OK ( 0.14 sec)
ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp 0.004254729291336 OK ( 0.20 sec)
ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp 0.002667274364886 OK ( 0.14 sec)
ethanol_both_rcut10.0_e1-4_v1-4__SG.inp 0.002667274364889 OK ( 0.12 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/Fist/regtest-excl-G (115 of 225) done in 32.00 sec
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-cdft-3
HeH-noconstraint.inp -3.01067446615058 OK ( 1.21 sec)
HeH-cdft-state-1.inp 0.048406444545 OK ( 1.47 sec)
HeH-cdft-state-2.inp 1.819391902441 OK ( 1.52 sec)
HeH-mixed-cdft-1.inp 509.054275707371 OK ( 0.29 sec)
HeH-mixed-cdft-2.inp 509.054275707371 OK ( 0.30 sec)
HeH-mixed-cdft-3.inp 544.950180204718 OK ( 0.31 sec)
HeH-mixed-cdft-11.inp 616.641603572861 OK ( 0.32 sec)
HeH-mixed-cdft-4.inp -2.432588089626468 OK ( 0.37 sec)
HeH-mixed-cdft-5.inp -2.432588089626468 OK ( 0.34 sec)
HeH-mixed-cdft-6.inp -2.438344396867008 OK ( 1.10 sec)
HeH-mixed-cdft-7.inp -2.438344396867023 OK ( 1.17 sec)
HeH-mixed-cdft-12.inp -2.84548287253424 OK ( 0.28 sec)
HeH-mixed-cdft-8.inp 509.054275707371 OK ( 0.45 sec)
HeH-mixed-cdft-9.inp -2.432588089626468 OK ( 0.61 sec)
HeH-mixed-cdft-10.inp -2.438344396867011 OK ( 1.86 sec)
HeH-mixed-cdft-13.inp -2.84548287253424 OK ( 0.46 sec)
HeH-mixed-cdft-14.inp -2.432588089626469 OK ( 0.74 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-cdft-3 (120 of 225) done in 21.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-sym-4 (130 of 225)
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-sym-2 (131 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-admm-3
CH4-BP-NONE_OT_OFF.inp -8.07712136198121 OK ( 3.08 sec)
CH4-BP-CAUCHY_SUBSPACE.inp -8.07859057532621 OK ( 2.61 sec)
CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp -8.07921185105474 OK ( 3.13 sec)
CH4-BP-CAUCHY.inp -8.07859057532622 OK ( 2.45 sec)
CH4-BP-CAUCHY_OT_OFF.inp -8.07921185105474 OK ( 2.77 sec)
H2+-BLOCKED-PURIFY-OFF.inp -0.45795647554813 OK ( 3.10 sec)
H2+-BLOCKED-PURIFY-FULL.inp -0.49529003339195 OK ( 4.15 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-admm-3 (119 of 225) done in 25.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-gapw-3 (132 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-mp2-4
H2O_NO_HFX.inp -17.253519557486293 OK ( 5.23 sec)
H2O_ADMM_MP2.inp -17.275288074994506 OK ( 13.11 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-mp2-4 (123 of 225) done in 20.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-sym-5 (133 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-gw-cubic
G0W0_H2O_PBE0.inp 16.66 OK ( 3.83 sec)
G0W0_H2O_PBE_periodic.inp 15.50 OK ( 12.16 sec)
G0W0_OH_PBE.inp 11.65 OK ( 6.11 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-gw-cubic (121 of 225) done in 25.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-ri-laplace-mp2 (134 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-gpw-6-4
c8_kerker_gapw.inp -42.05131714527384 OK ( 0.79 sec)
c8_broy.inp -43.77621008452421 OK ( 0.99 sec)
c8_broy_gop.inp -44.22132789691544 OK ( 1.85 sec)
c8_broy_gapw.inp -41.31719452661110 OK ( 1.40 sec)
c8_broy_gapw_gop.inp -41.82739239651565 OK ( 3.17 sec)
Ne_nlcc_md.inp -70.15254024270206 OK ( 4.52 sec)
c8_broy_elpa.inp -43.77621008452302 OK ( 1.01 sec)
Ne_GAPW_nlcc_md.inp -70.17028025545557 OK ( 3.43 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-gpw-6-4 (125 of 225) done in 21.00 sec
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-lrigpw
H2He_tz2p_lri.inp -3.85505731287387 OK ( 6.79 sec)
H2_tz2p_lri_diag.inp -1.05776908393138 OK ( 1.56 sec)
H2_tz2p_lri_ot.inp -1.10263848160132 OK ( 1.51 sec)
O2_opt_lribas.inp 0.0001055025 OK ( 1.72 sec)
O2_opt_lribas_contract.inp 0.0107132670 OK ( 1.86 sec)
O2_debug_ints.inp - OK ( 1.44 sec)
H2O_lri_stress.inp -17.14960221353557 OK ( 1.41 sec)
H2O_lri_inv_autoselect.inp -17.14529622380120 OK ( 0.77 sec)
H2O_lri_shg.inp -10.25090613732852 OK ( 1.08 sec)
H2O_lri_molopt.inp -17.16068976833546 OK ( 7.42 sec)
H2O_lri_ppl.inp 0.00096169 OK ( 6.54 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-lrigpw (117 of 225) done in 37.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-sym-1 (135 of 225)
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-rpa-cubic-scaling (136 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-double-hybrid-1
H2O_B2PLYP_GPW.inp -17.155212227978154 OK ( 8.32 sec)
H2O_B2PLYP.inp -76.418606876211896 OK ( 16.73 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-double-hybrid-1 (122 of 225) done in 27.00 sec
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/Fist/regtest-5-vib
wat_freq.inp 1736.710173 OK ( 0.09 sec)
wat_freq_norot.inp 1736.710173 OK ( 0.12 sec)
wat_freq_freeze.inp -37.593284 OK ( 0.11 sec)
wat_mode_sel.inp 3370.329819 OK ( 0.08 sec)
wat_mode_sel_range.inp 7.162315 OK ( 0.10 sec)
ethene-vib-mode-sel-int.inp 0.005710 OK ( 0.30 sec)
N3dye_geoopt.inp 0.5616272352 OK ( 8.45 sec)
N3dye_vib_bfgs.inp 1503.824104 OK ( 1.72 sec)
N3dye_vib_bfgs2.inp 1721.151838 OK ( 0.76 sec)
N3dye_vib_inv_atoms.inp 1434.154489 OK ( 0.83 sec)
N3dye_vib_restart_vec3.inp 1720.504985 OK ( 0.77 sec)
N3dye_vib_restart_vec2.inp 1434.156631 OK ( 0.21 sec)
N3dye_vib_restart_vec.inp 1720.504999 OK ( 0.66 sec)
N3dye_vib_restart_vec4.inp 1720.506967 OK ( 0.26 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/Fist/regtest-5-vib (127 of 225) done in 21.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-cdft-4-3 (137 of 225)
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/Fist/regtest-1-2 (138 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/LIBTEST
test_01.inp - OK ( 2.60 sec)
test_02.inp - OK ( 0.63 sec)
test_pw.inp - OK ( 0.18 sec)
test_pw_02.inp - OK ( 0.09 sec)
test_pw_03.inp - OK ( 0.08 sec)
test_pw_04.inp - OK ( 0.08 sec)
test_pw_05.inp - OK ( 0.05 sec)
test_cp_fm_gemm_01.inp - OK ( 0.16 sec)
test_cp_fm_gemm_02.inp - OK ( 0.15 sec)
eig.inp - OK ( 0.09 sec)
dbcsr_mm_blas.inp - OK ( 0.12 sec)
dbcsr_multistack.inp - OK ( 0.22 sec)
dbcsr_types.inp - OK ( 0.18 sec)
dbcsr_blocks_01.inp 20978908949.261909 OK ( 0.30 sec)
dbcsr_blocks_02.inp 21229174127.238159 OK ( 0.26 sec)
dbcsr_blocks_03.inp 21561533688.640671 OK ( 0.24 sec)
dbcsr_blocks_04.inp 21304439095.777740 OK ( 0.28 sec)
dbcsr_blocks_05.inp 21455488291.450737 OK ( 0.23 sec)
dbcsr_types_01.inp 272584373.29241335 OK ( 0.16 sec)
dbcsr_types_02.inp 272584373.29241335 OK ( 0.16 sec)
dbcsr_types_03.inp 272584373.29241335 OK ( 0.18 sec)
dbcsr_types_04.inp 272584373.29241335 OK ( 0.16 sec)
dbcsr_types_05.inp 272584373.29241335 OK ( 0.14 sec)
dbcsr_io_1.inp - OK ( 0.12 sec)
dbcsr_order_N.inp 1910924.8949438382 OK ( 1.58 sec)
test_eri_mme_accuracy.inp - OK ( 0.84 sec)
test_eri_mme_performance.inp - OK ( 2.24 sec)
test_minimax.inp - OK ( 0.42 sec)
test_shg_integrals_01.inp - OK ( 0.99 sec)
test_shg_integrals_02.inp - OK ( 0.43 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/LIBTEST (126 of 225) done in 24.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/Fist/regtest-1-3 (139 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-sym-3
c_27_CdPt3.inp - OK ( 0.07 sec)
c_27_CdSb.inp - OK ( 0.08 sec)
c_27_Cementite.inp - OK ( 0.12 sec)
c_27_CNCl.inp - OK ( 0.10 sec)
c_27_Co2Si.inp - OK ( 0.09 sec)
c_27_CrB.inp - OK ( 0.08 sec)
c_27_Cu3Sb.inp - OK ( 0.07 sec)
c_27_CuSbS2.inp - OK ( 0.11 sec)
c_27_CuTe.inp - OK ( 0.10 sec)
c_27_Fe2C.inp - OK ( 0.07 sec)
c_27_FeB.inp - OK ( 0.08 sec)
c_27_FeS2.inp - OK ( 0.08 sec)
c_27_Ga3Pt5.inp - OK ( 0.11 sec)
c_27_GeS.inp - OK ( 0.10 sec)
c_27_gPu.inp - OK ( 0.09 sec)
c_27_HgCl2.inp - OK ( 0.09 sec)
c_27_I2.inp - OK ( 0.06 sec)
c_27_KCNS.inp - OK ( 0.07 sec)
c_27_MgB2C2.inp - OK ( 0.12 sec)
c_27_MgB4.inp - OK ( 0.08 sec)
c_27_MnP.inp - OK ( 0.09 sec)
c_27_MoPt2.inp - OK ( 0.08 sec)
c_27_PbCl2.inp - OK ( 0.09 sec)
c_27_PtSn4.inp - OK ( 0.08 sec)
c_27_ReSi2.inp - OK ( 0.09 sec)
c_27_Sb2O3.inp - OK ( 0.10 sec)
c_27_Sb2S3.inp - OK ( 0.11 sec)
c_27_sGa.inp - OK ( 0.09 sec)
c_27_SnS.inp - OK ( 0.09 sec)
c_27_SSi2.inp - OK ( 0.10 sec)
c_27_TiO2.inp - OK ( 0.08 sec)
c_27_TiS2.inp - OK ( 0.09 sec)
c_27_TlF.inp - OK ( 0.12 sec)
c_28_aHg.inp - OK ( 0.10 sec)
c_28_arsenic.inp - OK ( 0.10 sec)
c_28_bPo.inp - OK ( 0.10 sec)
c_28_CO.inp - OK ( 0.11 sec)
c_28_corundum.inp - OK ( 0.07 sec)
c_28_CoU.inp - OK ( 0.08 sec)
c_28_CuPt.inp - OK ( 0.07 sec)
c_28_Ga4Ni.inp - OK ( 0.07 sec)
c_28_NH3.inp - OK ( 0.07 sec)
c_28_NiSSb.inp - OK ( 0.12 sec)
c_29_Al12W.inp - OK ( 0.10 sec)
c_29_aN2.inp - OK ( 0.09 sec)
c_29_BC8.inp - OK ( 0.08 sec)
c_29_bixbyite.inp - OK ( 0.12 sec)
c_29_SC16.inp - OK ( 0.09 sec)
c_29_skutterudite.inp - OK ( 0.12 sec)
c_2_aPu.inp - OK ( 0.07 sec)
c_2_Cf.inp - OK ( 0.07 sec)
c_2_P2I4.inp - OK ( 0.06 sec)
c_31_aMn.inp - OK ( 0.11 sec)
c_31_AsCu3S4.inp - OK ( 0.10 sec)
c_31_C3Pu2.inp - OK ( 0.11 sec)
c_31_cl16.inp - OK ( 0.06 sec)
c_31_Cu5Zn8.inp - OK ( 0.10 sec)
c_31_Fe4C.inp - OK ( 0.06 sec)
c_31_MgAgAs.inp - OK ( 0.09 sec)
c_31_MgSnCu4.inp - OK ( 0.09 sec)
c_31_SiF4.inp - OK ( 0.08 sec)
c_31_sulvanite.inp - OK ( 0.08 sec)
c_31_zincblende.inp - OK ( 0.08 sec)
c_32_Ag2O.inp - OK ( 0.09 sec)
c_32_aPo.inp - OK ( 0.07 sec)
c_32_aReO3.inp - OK ( 0.08 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-sym-3 (124 of 225) done in 28.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-cdft-diag (140 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-hfx-stress
ch3-admm.inp -7.17220679E+00 OK ( 7.48 sec)
ch3.inp 2.83902802E+01 OK ( 3.95 sec)
ch4-admm.inp -7.10694506E+00 OK ( 5.94 sec)
h2o.inp 1.26297506E+01 OK ( 2.37 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-hfx-stress (128 of 225) done in 22.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-rtp-2 (141 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-gapw-3
CO.inp -113.27555193628905 OK ( 1.85 sec)
CO_xastpxhh.inp -103.60211898341026 OK ( 4.92 sec)
CO_xastpval.inp -113.27555193676140 OK ( 0.41 sec)
CO_xastpxhh_loclist.inp -89.94440214369989 OK ( 0.79 sec)
CO_xes_core1homo0.inp -112.77416154443773 OK ( 2.26 sec)
CO_xes_core0.5.inp -103.51266887220316 OK ( 4.46 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-gapw-3 (132 of 225) done in 17.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-gpw-6-3 (142 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-ri-laplace-mp2
RI_laplace_MP2_H2O.inp -17.006619055781787 OK ( 7.33 sec)
RI_laplace_MP2_CH3.inp -7.261684323125249 OK ( 8.32 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-ri-laplace-mp2 (134 of 225) done in 17.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/Fist/regtest-15 (143 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-admm-1
CH3-BP-MO_DIAG.inp -7.36936248122534 OK ( 4.69 sec)
CH3-BP-MO_NO_DIAG.inp -7.36936248122535 OK ( 4.54 sec)
CH3-BP-NONE.inp -7.36784989122523 OK ( 4.01 sec)
CH3-BP-NONE_OT_OFF.inp -7.39804794174094 OK ( 4.73 sec)
H2O-admm-emd.inp -0.167643117338E+02 OK ( 3.30 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-admm-1 (129 of 225) done in 24.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-hybrid-2 (144 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-lrigpw-2
2H2O_dpa_1.inp -34.38600046690450 OK ( 6.75 sec)
2H2O_dpa_2.inp -34.38595186165789 OK ( 6.43 sec)
2H2O_dpa_3.inp -34.38555833139887 OK ( 6.33 sec)
2H2O_dpa_4.inp -34.32111669578444 OK ( 6.42 sec)
2H2O_dpa_5.inp -34.38555839205624 OK ( 11.02 sec)
2H2O_dpa_6.inp -34.32111670719988 OK ( 9.49 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-lrigpw-2 (118 of 225) done in 50.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-dm-ls-scf-2 (145 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-sym-2
c_17_PtS.inp - OK ( 0.09 sec)
c_17_rutile.inp - OK ( 0.09 sec)
c_17_sCrFe.inp - OK ( 0.17 sec)
c_17_SeTl.inp - OK ( 0.10 sec)
c_17_Si2U3.inp - OK ( 0.09 sec)
c_17_SiU3.inp - OK ( 0.11 sec)
c_17_TCC.inp - OK ( 0.11 sec)
c_17_ThH2.inp - OK ( 0.06 sec)
c_17_V4Zn5.inp - OK ( 0.08 sec)
c_17_zircon.inp - OK ( 0.09 sec)
c_1_AsKSe2.inp - OK ( 0.12 sec)
c_1_FeS2.inp - OK ( 0.08 sec)
c_21_bainite.inp - OK ( 0.08 sec)
c_21_bquartz.inp - OK ( 0.08 sec)
c_21_CrSi2.inp - OK ( 0.08 sec)
c_21_Mg2Ni.inp - OK ( 0.08 sec)
c_22_Al5C3N.inp - OK ( 0.07 sec)
c_22_bgraphite.inp - OK ( 0.11 sec)
c_22_BN.inp - OK ( 0.12 sec)
c_22_moissanite4.inp - OK ( 0.08 sec)
c_22_moissanite6.inp - OK ( 0.10 sec)
c_22_wurzite.inp - OK ( 0.07 sec)
c_23_calcite.inp - OK ( 0.09 sec)
c_23_Fe2P.inp - OK ( 0.10 sec)
c_23_KAgCN2.inp - OK ( 0.12 sec)
c_24_aLa.inp - OK ( 0.06 sec)
c_24_AlB4Mg.inp - OK ( 0.11 sec)
c_24_AlCCr2.inp - OK ( 0.09 sec)
c_24_AlN3Ti4.inp - OK ( 0.10 sec)
c_24_AsTi.inp - OK ( 0.07 sec)
c_24_BNk.inp - OK ( 0.07 sec)
c_24_CaCu5.inp - OK ( 0.05 sec)
c_24_CaIn2.inp - OK ( 0.08 sec)
c_24_CMo.inp - OK ( 0.09 sec)
c_24_CoSn.inp - OK ( 0.05 sec)
c_24_Ctb.inp - OK ( 0.07 sec)
c_24_Cu2Te.inp - OK ( 0.09 sec)
c_24_CuS.inp - OK ( 0.06 sec)
c_24_graphite.inp - OK ( 0.08 sec)
c_24_hcpA3.inp - OK ( 0.07 sec)
c_24_idealo.inp - OK ( 0.09 sec)
c_24_InNi2.inp - OK ( 0.07 sec)
c_24_lavesC14.inp - OK ( 0.07 sec)
c_24_lavesC36.inp - OK ( 0.08 sec)
c_24_Li3N.inp - OK ( 0.07 sec)
c_24_LiBC.inp - OK ( 0.08 sec)
c_24_londsalite.inp - OK ( 0.09 sec)
c_24_MoS2.inp - OK ( 0.09 sec)
c_24_Na3As.inp - OK ( 0.07 sec)
c_24_Ni3Sn.inp - OK ( 0.07 sec)
c_24_NiAs.inp - OK ( 0.07 sec)
c_24_sHex.inp - OK ( 0.06 sec)
c_24_tridymite.inp - OK ( 0.06 sec)
c_24_W2B5.inp - OK ( 0.10 sec)
c_25_AgAuSe.inp - OK ( 0.09 sec)
c_25_AlPS4.inp - OK ( 0.11 sec)
c_25_BaS3.inp - OK ( 0.09 sec)
c_27_aIrV.inp - OK ( 0.07 sec)
c_27_aNp.inp - OK ( 0.11 sec)
c_27_aS.inp - OK ( 0.13 sec)
c_27_aU.inp - OK ( 0.06 sec)
c_27_bP.inp - OK ( 0.10 sec)
c_27_C3Cr7.inp - OK ( 0.12 sec)
c_27_CaCl2.inp - OK ( 0.05 sec)
c_27_CaTiO3.inp - OK ( 0.09 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-sym-2 (131 of 225) done in 27.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-cdft-4-2 (146 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-sym-4
c_32_austerite.inp - OK ( 0.14 sec)
c_32_B6Cu.inp - OK ( 0.11 sec)
c_32_BaHg11.inp - OK ( 0.10 sec)
c_32_bcc.inp - OK ( 0.06 sec)
c_32_bcristobalite.inp - OK ( 0.07 sec)
c_32_Ca33Ge.inp - OK ( 0.07 sec)
c_32_Ca7Ge.inp - OK ( 0.09 sec)
c_32_causterite.inp - OK ( 0.12 sec)
c_32_cferrite.inp - OK ( 0.15 sec)
c_32_Cr23C6.inp - OK ( 0.15 sec)
c_32_Cr3Si.inp - OK ( 0.09 sec)
c_32_CsCl.inp - OK ( 0.06 sec)
c_32_Cu2Mg.inp - OK ( 0.09 sec)
c_32_Cu3Au.inp - OK ( 0.11 sec)
c_32_diamond.inp - OK ( 0.09 sec)
c_32_F3W3C.inp - OK ( 0.12 sec)
c_32_fcc.inp - OK ( 0.08 sec)
c_32_ferrite.inp - OK ( 0.11 sec)
c_32_fluorite.inp - OK ( 0.10 sec)
c_32_Ga4Ni3.inp - OK ( 0.18 sec)
c_32_hausterite.inp - OK ( 0.11 sec)
c_32_Heusler.inp - OK ( 0.10 sec)
c_32_hferrite16.inp - OK ( 0.08 sec)
c_32_hferrite54.inp - OK ( 0.12 sec)
c_32_La2O3.inp - OK ( 0.06 sec)
c_32_NaCl.inp - OK ( 0.10 sec)
c_32_NbO.inp - OK ( 0.07 sec)
c_32_NiTi2.inp - OK ( 0.08 sec)
c_32_Pt3O4.inp - OK ( 0.09 sec)
c_32_Sb2Tl7.inp - OK ( 0.07 sec)
c_32_Si34.inp - OK ( 0.08 sec)
c_32_Si46.inp - OK ( 0.13 sec)
c_32_spinel.inp - OK ( 0.09 sec)
c_32_UB12.inp - OK ( 0.09 sec)
c_3_Te.inp - OK ( 0.08 sec)
c_4_PbZrO3.inp - OK ( 0.09 sec)
c_5_AgAuTe4.inp - OK ( 0.09 sec)
c_5_AlCl3.inp - OK ( 0.10 sec)
c_5_AsCu3S4.inp - OK ( 0.10 sec)
c_5_aSe.inp - OK ( 0.09 sec)
c_5_AsGa.inp - OK ( 0.07 sec)
c_5_AsK3S4.inp - OK ( 0.08 sec)
c_5_Au5Mn2.inp - OK ( 0.09 sec)
c_5_AuTe2.inp - OK ( 0.10 sec)
c_5_B2Pd5.inp - OK ( 0.10 sec)
c_5_bSe.inp - OK ( 0.07 sec)
c_5_CdTe.inp - OK ( 0.08 sec)
c_5_CeNiC2.inp - OK ( 0.09 sec)
c_5_CuO.inp - OK ( 0.07 sec)
c_5_FeCaSi2O6.inp - OK ( 0.12 sec)
c_5_GeS2.inp - OK ( 0.07 sec)
c_5_HgBr2.inp - OK ( 0.07 sec)
c_5_KClO3.inp - OK ( 0.09 sec)
c_5_NiTi.inp - OK ( 0.08 sec)
c_5_O2.inp - OK ( 0.08 sec)
c_5_P84.inp - OK ( 0.17 sec)
c_5_PdSn2.inp - OK ( 0.08 sec)
c_5_Pu.inp - OK ( 0.07 sec)
c_5_ZrO2.inp - OK ( 0.07 sec)
c_7_AgZn.inp - OK ( 0.08 sec)
c_7_BiI3.inp - OK ( 0.10 sec)
c_7_cubane.inp - OK ( 0.09 sec)
c_7_FeTiO3.inp - OK ( 0.10 sec)
c_7_PdAl.inp - OK ( 0.09 sec)
c_8_AlF3.inp - OK ( 0.09 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-sym-4 (130 of 225) done in 27.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/DFTB/regtest-nonscc (147 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-rpa-cubic-scaling
Cubic_RPA_H2O_standard.inp -17.160043265155799 OK ( 2.44 sec)
Cubic_RPA_H2O_check_filtering.inp -17.160043265154769 OK ( 2.50 sec)
Cubic_RPA_H2O_check_group_sizes.inp -17.157441957208938 OK ( 2.26 sec)
Cubic_RPA_2x_H2_check_filtering.inp -2.119159936957407 OK ( 2.44 sec)
Cubic_RPA_CH3.inp -7.415769566734168 OK ( 4.50 sec)
Cubic_RPA_check_PAOs.inp -17.146879104527947 OK ( 2.56 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-rpa-cubic-scaling (136 of 225) done in 20.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/Fist/regtest-2 (148 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-cdft-4-3
HeH-noconstraint.inp -3.01067446615058 OK ( 1.13 sec)
HeH-cdft-newton-fd1.inp -2.432124886377661 OK ( 3.90 sec)
HeH-cdft-md-newton-1-1.inp -2.438122049322663 OK ( 2.26 sec)
HeH-cdft-md-broyden-5-1.inp -2.438121661478847 OK ( 2.89 sec)
HeH-cdft-md-broyden-5-5.inp -2.438121661478856 OK ( 2.64 sec)
HeH-mixed-cdft-md-newton-1-1.inp -2.435138966301748 OK ( 2.71 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-cdft-4-3 (137 of 225) done in 19.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/SE/regtest-4 (149 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-sym-5
c_8_aquartz.inp - OK ( 0.09 sec)
c_8_Fe2P.inp - OK ( 0.10 sec)
c_8_gSe.inp - OK ( 0.08 sec)
c_8_Ni3S2.inp - OK ( 0.09 sec)
c_9_LiNbO3.inp - OK ( 0.07 sec)
c_9_moissanite.inp - OK ( 0.10 sec)
c_9_NiS.inp - OK ( 0.08 sec)
c_s24_CrCl3.inp - OK ( 0.12 sec)
G_C1.inp - OK ( 0.09 sec)
G_C2h.inp - OK ( 0.07 sec)
G_C2.inp - OK ( 0.05 sec)
G_C2v.inp - OK ( 0.07 sec)
G_C3h.inp - OK ( 0.04 sec)
G_C3.inp - OK ( 0.07 sec)
G_C3v.inp - OK ( 0.07 sec)
G_C4h.inp - OK ( 0.07 sec)
G_C4.inp - OK ( 0.07 sec)
G_C4v.inp - OK ( 0.07 sec)
G_C5h.inp - OK ( 0.07 sec)
G_C5.inp - OK ( 0.08 sec)
G_C5v.inp - OK ( 0.08 sec)
G_C6h.inp - OK ( 0.06 sec)
G_C6.inp - OK ( 0.07 sec)
G_C6v.inp - OK ( 0.09 sec)
G_C7h.inp - OK ( 0.08 sec)
G_C7.inp - OK ( 0.09 sec)
G_C7v.inp - OK ( 0.07 sec)
G_C8h.inp - OK ( 0.08 sec)
G_C8.inp - OK ( 0.08 sec)
G_C8v.inp - OK ( 0.07 sec)
G_Ci.inp - OK ( 0.08 sec)
G_Cinfv.inp - OK ( 0.07 sec)
G_Cs.inp - OK ( 0.09 sec)
G_D2d.inp - OK ( 0.05 sec)
G_D2h.inp - OK ( 0.07 sec)
G_D2.inp - OK ( 0.06 sec)
G_D3d.inp - OK ( 0.07 sec)
G_D3h.inp - OK ( 0.07 sec)
G_D3.inp - OK ( 0.05 sec)
G_D4d.inp - OK ( 0.07 sec)
G_D4h.inp - OK ( 0.10 sec)
G_D4.inp - OK ( 0.07 sec)
G_D5d.inp - OK ( 0.09 sec)
G_D5h.inp - OK ( 0.07 sec)
G_D5.inp - OK ( 0.07 sec)
G_D6d.inp - OK ( 0.07 sec)
G_D6h.inp - OK ( 0.07 sec)
G_D6.inp - OK ( 0.05 sec)
G_D7d.inp - OK ( 0.10 sec)
G_D7h.inp - OK ( 0.08 sec)
G_D7.inp - OK ( 0.08 sec)
G_D8d.inp - OK ( 0.07 sec)
G_D8h.inp - OK ( 0.08 sec)
G_D8.inp - OK ( 0.06 sec)
G_Dinfh.inp - OK ( 0.07 sec)
G_Ih.inp - OK ( 0.07 sec)
G_I.inp - OK ( 0.10 sec)
G_Kh.inp - OK ( 0.07 sec)
G_Oh.inp - OK ( 0.10 sec)
G_O.inp - OK ( 0.07 sec)
G_S4.inp - OK ( 0.09 sec)
G_S6.inp - OK ( 0.08 sec)
G_S8.inp - OK ( 0.07 sec)
G_Td.inp - OK ( 0.04 sec)
G_Th.inp - OK ( 0.10 sec)
G_T.inp - OK ( 0.10 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-sym-5 (133 of 225) done in 27.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-nmr-5 (150 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/Fist/regtest-1-2
water_3.inp 0.247694666375E-02 OK ( 0.63 sec)
water_3_g3x3.inp -0.146091283588E-03 OK ( 0.59 sec)
water_3_dist.inp -0.146090953012E-03 OK ( 0.71 sec)
water32_hbonds_2.inp -0.110790662421E+01 OK ( 0.15 sec)
water_hbonds_dist.inp 0.757996144599E-04 OK ( 0.64 sec)
ethene.inp 0.300193181395E-02 OK ( 0.23 sec)
butane.inp 0.465913117368E-01 OK ( 0.51 sec)
deca_ala.inp -0.103615090453E+01 OK ( 1.38 sec)
deca_ala2.inp -0.103614456435E+01 OK ( 0.23 sec)
deca_ala2_xyz.inp -0.101138910187E+01 OK ( 0.29 sec)
deca_ala2_xyz_pdb.inp -0.102638371880E+01 OK ( 0.21 sec)
deca_ala3.inp -0.103615090453E+01 OK ( 0.17 sec)
deca_ala_reftraj.inp -0.103615090453E+01 OK ( 0.18 sec)
deca_ala4.inp -0.104188113936E+01 OK ( 0.17 sec)
deca_ala_reftraj2.inp -0.104188113933E+01 OK ( 0.17 sec)
deca_ala_reftraj3.inp -0.104151553855E+01 OK ( 0.11 sec)
deca_ala5.inp -0.962646116367E+00 OK ( 0.17 sec)
h2po4.inp -0.793833783008E+01 OK ( 0.32 sec)
multi_psf.inp -0.379512460146E+01 OK ( 0.84 sec)
multi_frag.inp -0.417322869047E+01 OK ( 1.74 sec)
multi_frag_check.inp -0.417322869047E+01 OK ( 1.09 sec)
deca_ala_intern.inp 0.152799142866E+00 OK ( 0.11 sec)
water_intern.inp 0.326709021725E-02 OK ( 0.09 sec)
argon_msst.inp 0.400621469675E+03 OK ( 0.12 sec)
argon_msst_damped.inp 0.393987889373E+03 OK ( 0.08 sec)
h2.inp 0.0031286159 OK ( 0.06 sec)
h2_parse.inp 0.0031286159 OK ( 0.07 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/Fist/regtest-1-2 (138 of 225) done in 22.00 sec
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-sym-1
c_10_aB.inp - OK ( 0.08 sec)
c_10_Al3Ni2.inp - OK ( 0.09 sec)
c_10_aSm.inp - OK ( 0.09 sec)
c_10_BaPtSb.inp - OK ( 0.07 sec)
c_10_bB.inp - OK ( 0.26 sec)
c_10_Bi2Te3.inp - OK ( 0.06 sec)
c_10_bO2.inp - OK ( 0.06 sec)
c_10_CaC6.inp - OK ( 0.09 sec)
c_10_caswellsiverite.inp - OK ( 0.10 sec)
c_10_Fe7W6.inp - OK ( 0.10 sec)
c_10_H3Ho.inp - OK ( 0.09 sec)
c_10_hgraphite.inp - OK ( 0.06 sec)
c_10_LiNbO3.inp - OK ( 0.07 sec)
c_10_Mo2B5.inp - OK ( 0.08 sec)
c_10_omega.inp - OK ( 0.07 sec)
c_10_WC.inp - OK ( 0.07 sec)
c_12_Al2CdS4.inp - OK ( 0.09 sec)
c_12_BPO4.inp - OK ( 0.08 sec)
c_13_MoNi4.inp - OK ( 0.10 sec)
c_13_PdS.inp - OK ( 0.09 sec)
c_13_Te4Ti5.inp - OK ( 0.07 sec)
c_14_cristaobalite.inp - OK ( 0.08 sec)
c_14_keatite.inp - OK ( 0.15 sec)
c_14_ST12.inp - OK ( 0.09 sec)
c_15_BaS3.inp - OK ( 0.06 sec)
c_15_chalcopyrite.inp - OK ( 0.09 sec)
c_15_PZT.inp - OK ( 0.06 sec)
c_15_stannite.inp - OK ( 0.08 sec)
c_17_Al2Cu.inp - OK ( 0.08 sec)
c_17_Al3Ti.inp - OK ( 0.07 sec)
c_17_Al3Zr.inp - OK ( 0.07 sec)
c_17_Al4Ba.inp - OK ( 0.08 sec)
c_17_anatase.inp - OK ( 0.08 sec)
c_17_aPa.inp - OK ( 0.08 sec)
c_17_AsCuSiZr.inp - OK ( 0.13 sec)
c_17_AuCu.inp - OK ( 0.09 sec)
c_17_B50.inp - OK ( 0.13 sec)
c_17_bBeO.inp - OK ( 0.08 sec)
c_17_BCT5Si.inp - OK ( 0.07 sec)
c_17_bNp.inp - OK ( 0.07 sec)
c_17_bSn.inp - OK ( 0.07 sec)
c_17_bU.inp - OK ( 0.07 sec)
c_17_Cu2Sb.inp - OK ( 0.10 sec)
c_17_CuTi3.inp - OK ( 0.09 sec)
c_17_Ga2Hf.inp - OK ( 0.07 sec)
c_17_gCuTi.inp - OK ( 0.10 sec)
c_17_HoCoGa5.inp - OK ( 0.06 sec)
c_17_In2S3.inp - OK ( 0.11 sec)
c_17_In.inp - OK ( 0.08 sec)
c_17_Ir3Si.inp - OK ( 0.07 sec)
c_17_Mn12Th.inp - OK ( 0.10 sec)
c_17_Mn3O4.inp - OK ( 0.09 sec)
c_17_MoB.inp - OK ( 0.08 sec)
c_17_MoSi2.inp - OK ( 0.08 sec)
c_17_N2.inp - OK ( 0.03 sec)
c_17_NbNi8.inp - OK ( 0.08 sec)
c_17_NbP.inp - OK ( 0.07 sec)
c_17_PbO.inp - OK ( 0.05 sec)
c_17_PPr4.inp - OK ( 0.12 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-sym-1 (135 of 225) done in 24.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QMMM/QS/regtest-shell-pol (151 of 225)
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-stress (152 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/Fist/regtest-1-3
TNF2.inp -0.0277253995 OK ( 0.27 sec)
TNF2_OPLS.inp -0.0322667243 OK ( 0.46 sec)
H+.inp 0.016349647995117 OK ( 0.40 sec)
ef.inp 0.000237442973528 OK ( 0.07 sec)
h2o-32-g3x3-mult.inp -0.610881161775E+00 OK ( 0.19 sec)
1atom_multipole.inp 0.000000342644949 OK ( 0.10 sec)
multipole_charge.inp -15.287642442896630 OK ( 0.10 sec)
multipole_charge_check.inp -15.287641646632403 OK ( 0.06 sec)
multipole_charge2.inp 6.596674009793622 OK ( 0.07 sec)
multipole_charge3.inp 2.733060249900687 OK ( 0.05 sec)
multipole_charge_dipole.inp -0.075070707584016 OK ( 0.08 sec)
multipole_charge_quadrupole.inp -0.075069611498002 OK ( 0.08 sec)
multipole_dipole.inp -0.010818588952921 OK ( 0.08 sec)
multipole_dipole_quadrupole.inp -0.002019442612467 OK ( 0.07 sec)
multipole_quadrupole.inp -0.001005395772078 OK ( 0.06 sec)
multipole_zero.inp 0.113890035603410 OK ( 0.07 sec)
deca_ala_include.inp -0.103615090453E+01 OK ( 1.39 sec)
multipole_ch_dip.dbg_f.inp -1.244734914782992 OK ( 0.76 sec)
multipole_ch_dip.dbg_f_real.inp -1.244734653855517 OK ( 0.38 sec)
multipole_ch_dip.dbg_f_rec.inp -1.245929487717461 OK ( 1.32 sec)
multipole_ch_dip_qu.dbg_f.inp -0.425959838400945 OK ( 0.45 sec)
multipole_ch_qu.dbg_f.inp -1.023163612537030 OK ( 0.41 sec)
multipole_ch_qu.dbg_f_real.inp -1.023163702783027 OK ( 1.48 sec)
multipole_ch_qu.dbg_f_rec.inp -1.084720514105072 OK ( 1.46 sec)
multipole_charge.dbg_f.inp -0.448601140084368 OK ( 0.14 sec)
multipole_charge.dbg_f_real.inp -0.445548301020568 OK ( 0.22 sec)
multipole_charge.dbg_f_rec.inp -0.448621623307338 OK ( 0.16 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/Fist/regtest-1-3 (139 of 225) done in 22.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-hirshfeld (153 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-gpw-6-3
si8_lsd_broy_wc_rst.inp 2111.2148534612 OK ( 2.44 sec)
si8_lsd_broy_wc_list.inp 992.1692773466 OK ( 2.29 sec)
si8_lsd_broy_wc_list_rst.inp 991.9475510115 OK ( 2.30 sec)
si8_lsd_broy_fm0.2.inp -0.049499 OK ( 2.21 sec)
c8_kerker.inp -44.11857262373196 OK ( 0.56 sec)
c8_pmix.inp -43.56688822488135 OK ( 0.56 sec)
c8_pmix_gapw.inp -41.11266615013345 OK ( 0.78 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-gpw-6-3 (142 of 225) done in 14.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QMMM/QS/regtest-image (154 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-rtp-2
H2-emd_CN.inp -0.902239685594E+00 OK ( 0.78 sec)
H2-emd_EM.inp -0.902240019370E+00 OK ( 1.15 sec)
H2-emd_ETRS_PADE.inp -0.902240019418E+00 OK ( 0.80 sec)
H2-rtp_CN.inp -0.90223968344466 OK ( 0.71 sec)
H2-rtp_ETRS_PADE.inp -0.90223968349591 OK ( 0.71 sec)
H2-emd_restart.inp -0.902240019418E+00 OK ( 0.72 sec)
H2-emd_restart-1.inp -0.902241027707E+00 OK ( 0.39 sec)
H2-rtp_restart.inp -0.90223968349591 OK ( 0.70 sec)
H2-rtp_restart-1.inp -0.90223968361437 OK ( 0.34 sec)
H2-rtp-efield.inp -0.82968796540245 OK ( 0.91 sec)
H2-emd-efield.inp -0.894866854822E+00 OK ( 1.21 sec)
H2-emd-efield-ramp.inp -0.886674608725E+00 OK ( 1.23 sec)
H2-emd-efield-custom.inp -0.902238072010E+00 OK ( 1.21 sec)
H2-rtp_ETRS_ARNOLDI.inp -0.90223968349550 OK ( 0.63 sec)
H2-emd_ETRS_ARNOLDI.inp -17.08542701466904 OK ( 2.20 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-rtp-2 (141 of 225) done in 20.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/NEB/regtest-4 (155 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-hybrid-2
H2O-hybrid-b3lyp-g03.inp -76.41035425153542 OK ( 1.60 sec)
CH3-hybrid-b3lyp-lsd-g03.inp -39.83352464592701 OK ( 2.33 sec)
CH3-hybrid-handh-lsd.inp -39.50416075737729 OK ( 2.03 sec)
CH3-hybrid-handhlyp-lsd.inp -39.82374964683096 OK ( 1.97 sec)
CH3-hybrid-pbe0-lsd.inp -39.78004291598091 OK ( 2.08 sec)
NE-hybrid-HSE03-lda.inp -128.91384797314001 OK ( 2.10 sec)
NE-hybrid-HSE06-lda.inp -128.80112152310463 OK ( 1.90 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-hybrid-2 (144 of 225) done in 17.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-meta (156 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/Fist/regtest-15
metadyn1.inp -0.465672945738E-02 OK ( 0.19 sec)
metadyn2.inp -0.146726946152E-02 OK ( 0.19 sec)
metadyn3.inp -0.465541396806E-02 OK ( 0.17 sec)
metadyn4.inp -0.466434098306E-02 OK ( 0.20 sec)
metadyn5.inp 0.260815657919E-02 OK ( 0.19 sec)
metadyn6.inp -0.190599068492E-03 OK ( 0.20 sec)
metadyn7.inp -0.339349055640E-03 OK ( 0.17 sec)
metadyn8.inp 0.980940093151E-02 OK ( 0.20 sec)
fixed_points.inp 17.200199874623525 OK ( 0.07 sec)
mtd_test0.inp -0.752844452871E-02 OK ( 2.31 sec)
mtd_test0_hill.inp -0.827793953456E-02 OK ( 2.25 sec)
mtd_test0_cuthill.inp -0.876148635072E-02 OK ( 2.42 sec)
mtd_test0_hillslow.inp -0.975271933345E-02 OK ( 2.49 sec)
mtd_test0_cuthillslow.inp -0.980794744891E-02 OK ( 2.51 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/Fist/regtest-15 (143 of 225) done in 20.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-mp2-2 (157 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-cdft-4-2
HeH-noconstraint.inp -3.01067446615058 OK ( 1.05 sec)
HeH-cdft-newton-fd1backward.inp -2.80098998788114 OK ( 0.97 sec)
HeH-cdft-newton-fd2.inp -2.71319604931965 OK ( 1.18 sec)
HeH-cdft-newton-fd1central.inp -2.76357318426872 OK ( 1.18 sec)
HeH-cdft-newton-ls-fd2backward.inp -2.44852576331877 OK ( 3.18 sec)
HeH-cdft-newton-fd1backward-restjacobian.inp -2.80098856516492 OK ( 0.90 sec)
HeH-cdft-newton-contls-fd2backward.inp -2.43211811927076 OK ( 4.25 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-cdft-4-2 (146 of 225) done in 16.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-ot-refine-2 (158 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-dm-ls-scf-2
H2O-32-dftb-ls-4.inp -65.156509169301572 OK ( 0.35 sec)
ace_ala_nme_pm6_01.inp -67.527159993652958 OK ( 1.24 sec)
ace_ala_nme_pm6_02.inp -67.527159993652958 OK ( 1.32 sec)
ace_ala_nme_pm6_03.inp -67.527159993652958 OK ( 1.23 sec)
ace_ala_nme_pm6_04.inp -67.527160019357098 OK ( 0.64 sec)
ace_ala_nme_pm6_05.inp -67.527160019356870 OK ( 0.62 sec)
ace_ala_nme_pm6_06.inp -67.527160019356870 OK ( 0.66 sec)
ace_ala_nme_pm6_07.inp -67.527155736499481 OK ( 1.21 sec)
ace_ala_nme_pm6_08.inp -67.527153848519674 OK ( 1.27 sec)
ace_ala_nme_pm6_09.inp -67.527153848519674 OK ( 1.28 sec)
ace_ala_nme_pm6_10.inp -67.527158928469817 OK ( 0.61 sec)
ace_ala_nme_pm6_11.inp -67.527159544037886 OK ( 0.68 sec)
ace_ala_nme_pm6_12.inp -67.527159544037886 OK ( 0.67 sec)
H2O-32-dftb-trs4.inp -32.574186155822069 OK ( 0.23 sec)
H2O-32-dftb-ls-5.inp -65.156508930405792 OK ( 0.29 sec)
H2O-32-dftb-ls-6.inp -65.156509169301572 OK ( 0.30 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-dm-ls-scf-2 (145 of 225) done in 20.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-gpw-2-1 (159 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QMMM/QS/regtest-shell-pol
input_rigid.inp -178.836492438232597 OK ( 5.10 sec)
input_shell.inp -178.836492441765017 OK ( 5.33 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QMMM/QS/regtest-shell-pol (151 of 225) done in 13.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-dft-vdw-corr-1 (160 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/DFTB/regtest-nonscc
ch2o-1.inp -5.82072731467941 OK ( 0.21 sec)
ch2o-2.inp -5.82159061359820 OK ( 0.17 sec)
ch2o-3.inp -5.81373413468792 OK ( 0.22 sec)
ch2o-r.inp -5.81373413468792 OK ( 0.19 sec)
h2-1.inp -0.70875565358819 OK ( 0.09 sec)
h2-2.inp -0.70875565358819 OK ( 0.06 sec)
h2-3.inp -0.70875565358819 OK ( 0.10 sec)
h2-4.inp -0.71042952969309 OK ( 0.12 sec)
h2o-32_1.inp -131.08636939008778 OK ( 0.29 sec)
h2o-32_2.inp -131.07999691054357 OK ( 0.28 sec)
h2o-32_3.inp -131.07520911566399 OK ( 0.21 sec)
h2o-32_4.inp -131.07520911521178 OK ( 1.29 sec)
MoS.inp -2.99616182900092 OK ( 0.26 sec)
n2.inp -4.86560729572791 OK ( 0.53 sec)
s2.inp -4.83731808711857 OK ( 0.24 sec)
ch2o_atprop.inp -5.81281420275335 OK ( 0.11 sec)
MoS_atprop.inp -2.99616182900092 OK ( 0.23 sec)
h2o-32_atprop.inp -131.08636939008781 OK ( 0.34 sec)
co2_1.inp -8.55586246566686 OK ( 0.11 sec)
co2_2.inp -8.55586246566686 OK ( 0.13 sec)
co2_3.inp -8.55586246566686 OK ( 0.07 sec)
si_kp1.inp -10.06358203475393 OK ( 0.95 sec)
si_kp2.inp - OK ( 3.29 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/DFTB/regtest-nonscc (147 of 225) done in 18.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QMMM/DFTB/regtest (161 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-nmr-5
h2o-gapw-1.inp 0.458213E+03 OK ( 1.30 sec)
h2o-gapw-3.inp 0.688564E+02 OK ( 1.30 sec)
h2o-gapw-4.inp 0.427748E+03 OK ( 1.03 sec)
o2-gapw-uks-1.inp 0.754417E+03 OK ( 3.45 sec)
o2-gapw-uks-3.inp 0.106827E+04 OK ( 3.38 sec)
o2-gapw-uks-4.inp 0.766170E+03 OK ( 2.24 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-nmr-5 (150 of 225) done in 16.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-gpw-9 (162 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/SE/regtest-4
4ring1.inp -596.99320460748731 OK ( 1.32 sec)
4ring2.inp -596.99253696369476 OK ( 1.34 sec)
5ring1.inp -747.21035426292440 OK ( 1.26 sec)
5ring2.inp -747.21035426292519 OK ( 1.28 sec)
5ring3.inp -747.20965558441526 OK ( 1.32 sec)
6ring1.inp -896.90110401255663 OK ( 1.25 sec)
6ring2.inp -896.90118006227021 OK ( 1.28 sec)
6ring3.inp -896.90058084917450 OK ( 1.24 sec)
6ring4.inp -896.90057395777194 OK ( 1.26 sec)
6ring5.inp -896.90289435746740 OK ( 1.26 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/SE/regtest-4 (149 of 225) done in 17.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QMMM/QS/regtest-gapw (163 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-stress
LiH-stress-lda-rks.inp 1.432173E-02 OK ( 1.28 sec)
LiH-stress-lda-uks.inp -5.413E-02 OK ( 2.16 sec)
LiH-stress-pbe-rks.inp 3.105924E-01 OK ( 2.02 sec)
LiH-stress-pbe-uks.inp 1.151E-01 OK ( 4.43 sec)
SiC-stress-pbe-nlcc.inp -1.846324E+01 OK ( 1.40 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-stress (152 of 225) done in 13.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-cdft-4-1 (164 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-hirshfeld
htest_1.inp -17.14603641576941 OK ( 0.26 sec)
htest_2.inp -17.14603641576940 OK ( 0.29 sec)
htest_3.inp -17.14603641576941 OK ( 0.31 sec)
htest_4.inp -17.14603641576941 OK ( 0.30 sec)
htest_5.inp -17.14603641576941 OK ( 0.35 sec)
htest_6.inp -17.14603641576941 OK ( 0.37 sec)
htest_7.inp -17.13771713040777 OK ( 0.34 sec)
htest_8.inp -17.13771713040777 OK ( 0.30 sec)
htest_9.inp -17.13771713040777 OK ( 0.41 sec)
hlsd_1.inp -16.81101156919301 OK ( 0.48 sec)
hlsd_2.inp -16.81101156919300 OK ( 0.65 sec)
hlsd_3.inp -16.81101156919301 OK ( 0.50 sec)
hlsd_4.inp -16.81101156919300 OK ( 0.55 sec)
hlsd_5.inp -16.81101156919301 OK ( 0.60 sec)
hlsd_6.inp -16.80070757657567 OK ( 0.52 sec)
hlsd_7.inp -16.80070757657567 OK ( 0.58 sec)
hlsd_8.inp -16.80070757657567 OK ( 0.68 sec)
hlsd_9.inp -16.80070757657568 OK ( 0.64 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-hirshfeld (153 of 225) done in 15.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QMMM/QS/regtest-4 (165 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/NEB/regtest-4
NEB-MIXED.inp -25.75721892260922 OK ( 1.24 sec)
2gly_IT-NEB-CV.inp -1.78745287534896 OK ( 2.46 sec)
2gly_IT-NEB-CV-res.inp -1.79824935482448 OK ( 0.84 sec)
UO2-2x2x2-CI-NEB-core-shell.inp -462.84379294968403 OK ( 2.63 sec)
UO2-2x2x2-CI-NEB-core-shell-res.inp -462.84499301272524 OK ( 2.47 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/NEB/regtest-4 (155 of 225) done in 13.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/TMC/regtest (166 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/Fist/regtest-2
H2O-32_ewald.inp -0.611543935804E+00 OK ( 0.15 sec)
H2O-32_PME.inp -0.611544181350E+00 OK ( 0.17 sec)
H2O-32_SPME.inp -0.611545021294E+00 OK ( 0.17 sec)
H2O-32_SPME_avg2.inp -0.605273198468E+00 OK ( 0.11 sec)
H2O-32_SPME_res_1.inp -0.600749554011E+00 OK ( 0.11 sec)
H2O-32_SPME_res_2.inp -0.589934803323E+00 OK ( 0.13 sec)
H2O-32_SPME_res_3.inp -0.595881653299E+00 OK ( 0.09 sec)
H2O-32_SPME_res_4.inp -0.608953026888E+00 OK ( 0.07 sec)
H2O-32_NPT.inp -0.614523994245E+00 OK ( 0.17 sec)
H2O-32_NPT_res_1.inp -0.597314905695E+00 OK ( 0.11 sec)
H2O-32_NPT_res_2.inp -0.588376552563E+00 OK ( 0.23 sec)
H2O-32_NPT_res_3.inp -0.601709162862E+00 OK ( 0.18 sec)
H2O-32_NPT_res_4.inp -0.617383381810E+00 OK ( 0.10 sec)
H2O-32_NPT_res_5.inp -0.614523994245E+00 OK ( 0.14 sec)
water_IPBV.inp -0.774426618434E+01 OK ( 0.45 sec)
water_IPBV_flex.inp -0.642809998981E+01 OK ( 0.32 sec)
sod.inp 0.119421504330E+02 OK ( 0.20 sec)
sod2.inp 0.119421504330E+02 OK ( 0.18 sec)
H2O-32_SPME_fixed.inp -0.624623885392E+00 OK ( 0.41 sec)
H2O-32_SPME_fixed_mol.inp -0.629346529701E+00 OK ( 0.41 sec)
nacl_wat.inp -0.911029622425E+01 OK ( 1.00 sec)
H2O-ST_debug.inp 0.0000019784 OK ( 2.29 sec)
H2O-32_SPME_fixed_clv.inp -0.802202744326E-04 OK ( 0.25 sec)
H2O-32_SPME_fixed_cross_clv.inp -0.452324222648E-02 OK ( 0.23 sec)
H2O_cs_intra_debug.inp 0.00000000 OK ( 2.41 sec)
H2O_cs_intra_debug.inp 0.00000157 OK ( 2.98 sec)
H2O_cs_intra_geo_opt.inp -0.917699614533378 OK ( 0.70 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/Fist/regtest-2 (148 of 225) done in 24.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/Fist/regtest-1-1 (167 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-meta
H2O-IP-meta.inp -0.171588389952E+02 OK ( 9.26 sec)
acid_water_meta.inp -79.84585654016900 OK ( 2.91 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-meta (156 of 225) done in 13.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-chi-1 (168 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-gpw-2-1
H2-vib.inp 3855.541352 OK ( 2.20 sec)
H2-vib_tc.inp -5.75138548 OK ( 2.26 sec)
H2O-2.inp -17.14619644954590 OK ( 0.75 sec)
H2O-3.inp -17.14553123459409 OK ( 0.68 sec)
H2O-4.inp -17.14677584574921 OK ( 0.81 sec)
ZrO.inp -62.20520122517639 OK ( 0.38 sec)
Ar-12.inp -21.04251999575906 OK ( 0.64 sec)
Ar-13.inp -21.12624107439709 OK ( 0.69 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-gpw-2-1 (159 of 225) done in 12.00 sec
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QMMM/QS/regtest-image
Cu-H2-qmmm-image-1.inp -1.11673069976103 OK ( 3.23 sec)
Cu-H2-qmmm-image-1-gpw.inp -1.11673069976103 OK ( 3.31 sec)
Cu-H2-qmmm-image-2.inp -1.15440438006384 OK ( 3.46 sec)
Cu-H2-qmmm-image-3.inp -1.11673069976121 OK ( 6.67 sec)
Cu-H2-qmmm-image-4.inp -1.11520145054302 OK ( 1.35 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QMMM/QS/regtest-image (154 of 225) done in 21.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/Fist/regtest-14 (169 of 225)
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/Fist/regtest-10 (170 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-ot-refine-2
h2o_ot_chol_1.inp -17.09532124789629 OK ( 0.28 sec)
h2o_ot_chol_diis_1.inp -17.13847256749313 OK ( 0.27 sec)
h2o_ot_lwdn_1.inp -17.09607226863717 OK ( 0.26 sec)
h2o_ot_lwdn_diis_1.inp -17.13832134553816 OK ( 0.28 sec)
o2_ot_chol_1.inp -31.70785812281547 OK ( 0.28 sec)
o2_ot_chol_diis_1.inp -31.82229826012323 OK ( 0.35 sec)
o2_ot_lwdn_1.inp -31.70373819150784 OK ( 0.34 sec)
o2_ot_lwdn_diis_1.inp -31.81621403068004 OK ( 0.32 sec)
h2o_ot_precond_2.inp -15.99989407894976 OK ( 0.17 sec)
h2o_ot_precond_3.inp -15.99989407894976 OK ( 0.15 sec)
h2o_ot_precond_5.inp -15.99918948158305 OK ( 0.16 sec)
h2o_ot_precond_6.inp -15.99918948158305 OK ( 0.20 sec)
h2o_ot_precond_7.inp -15.97103079410609 OK ( 0.18 sec)
h2o_ot_precond_8.inp -15.97103079410609 OK ( 0.19 sec)
h2o_ot_precond_10.inp -16.03148125381920 OK ( 0.17 sec)
h2o_ot_precond_11.inp -16.03148125381920 OK ( 0.14 sec)
no_ot_precond_2.inp -24.42342773825243 OK ( 0.19 sec)
no_ot_precond_3.inp -24.42342773825243 OK ( 0.20 sec)
no_ot_precond_5.inp -24.52785846603323 OK ( 0.25 sec)
no_ot_precond_6.inp -24.52785846603323 OK ( 0.25 sec)
no_ot_precond_7.inp -24.50843741738434 OK ( 0.22 sec)
no_ot_precond_8.inp -24.50843741738434 OK ( 0.18 sec)
no_ot_precond_10.inp -24.51330398784122 OK ( 0.22 sec)
no_ot_precond_11.inp -24.51330398784122 OK ( 0.20 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-ot-refine-2 (158 of 225) done in 14.00 sec
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-mp2-2
Ne2.inp -257.638691612482717 OK ( 6.29 sec)
H2O-02.inp -17.157097357548853 OK ( 6.98 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-mp2-2 (157 of 225) done in 15.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-ot-refine (171 of 225)
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-cdft-1 (172 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QMMM/QS/regtest-gapw
C11H24-qmmmgapwall-gauss-0.inp -156.88271046728130 OK ( 1.22 sec)
C11H24-qmmmgapw-gauss-0.inp -28.0421973525 OK ( 1.61 sec)
H2O-qmmm-gapw-fdbg.inp -16.93909155475010 OK ( 4.41 sec)
H2O-qmmm-hfx.inp -0.176043379384E+02 OK ( 2.26 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QMMM/QS/regtest-gapw (163 of 225) done in 13.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QMMM/SE/regtest_2 (173 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QMMM/DFTB/regtest
wdim_scc.inp -4.07355023693330 OK ( 0.14 sec)
wdim_nonscc.inp -4.10498450145550 OK ( 0.13 sec)
wdimmc_scc.inp -4.07060757309578 OK ( 0.13 sec)
wdimmc_nonscc.inp -4.10169797261566 OK ( 0.14 sec)
epc_1.inp -4.07357205844602 OK ( 0.19 sec)
epc_2.inp -4.07355023693330 OK ( 0.10 sec)
epc_3.inp -4.10500910796088 OK ( 0.15 sec)
epc_4.inp -4.07358020377115 OK ( 0.20 sec)
fdeb_1.inp - OK ( 1.11 sec)
fdeb_2.inp - OK ( 1.02 sec)
fdeb_3.inp - OK ( 0.86 sec)
fdeb_4.inp - OK ( 1.08 sec)
fdeb_5.inp - OK ( 0.79 sec)
fdeb_6.inp - OK ( 1.04 sec)
fdeb_7.inp - OK ( 1.26 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QMMM/DFTB/regtest (161 of 225) done in 14.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-mp2-1 (174 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/TMC/regtest
TMC_walltime.inp 0.71136711932820296 OK ( 2.09 sec)
TMC_1pot_H2ONH4.inp 0.20328768924022045 OK ( 0.14 sec)
TMC_prot_reorder.inp 4.7761910846989428 OK ( 0.48 sec)
TMC_atom_swap_test.inp 0.84895905876093891 OK ( 0.21 sec)
TMC_PT.inp 0.55029051152245556 OK ( 0.16 sec)
TMC_NPT.inp 4.4183527090890706 OK ( 0.20 sec)
TMC_NPT_2pot.inp 4.7682876287347922 OK ( 0.42 sec)
TMC_NPT_2pot_2.inp 4.7658426157334466 OK ( 0.43 sec)
TMC_NPT_2pot_PT.inp 4.7855708318741632 OK ( 0.25 sec)
TMC_sub_box.inp - OK ( 0.40 sec)
TMC_test_restart_0.inp 0.56475525941138982 OK ( 0.10 sec)
TMC_test_restart_1.inp 0.55218050338752267 OK ( 0.11 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/TMC/regtest (166 of 225) done in 10.00 sec
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-cdft-4-1
HeH-noconstraint.inp -3.01067446615058 OK ( 1.23 sec)
HeH-cdft-secant.inp -2.43380161366961 OK ( 2.02 sec)
HeH-cdft-broyden-bt1.inp -2.43247404298164 OK ( 3.12 sec)
HeH-cdft-broyden-bt2.inp -2.43226496743096 OK ( 2.65 sec)
HeH-cdft-broyden-bt1explicit.inp -2.43270790311347 OK ( 1.72 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-cdft-4-1 (164 of 225) done in 13.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-gapw-2 (175 of 225)
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QMMM/QS/regtest-2-erf (176 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-gpw-9
nlcc-mix.inp -18.10962552566521 OK ( 13.88 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-gpw-9 (162 of 225) done in 16.00 sec
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QMMM/QS/regtest-4
crys_per_qmmm.inp -0.08375440731388 OK ( 1.80 sec)
crys_per_qmmm_anal.inp -0.03306937241419 OK ( 1.70 sec)
crys_per_qmmm_spln.inp -0.03306936676722 OK ( 1.72 sec)
crys_per_qmmm_none.inp -0.08375440731412 OK ( 0.87 sec)
acn-qmmm-re.inp -14.78512402419505 OK ( 0.50 sec)
acn-conn-1.inp -291.98859048717458 OK ( 1.48 sec)
wat_nacl.inp -16.691503876219254 OK ( 1.61 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QMMM/QS/regtest-4 (165 of 225) done in 14.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-md-lgvregion (177 of 225)
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QMMM/QS/regtest-2-swave (178 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-dft-vdw-corr-1
ch4-ch4-gpw-vdw.inp -16.132333052090686 OK ( 1.58 sec)
dftd2_t1.inp -0.00291071418172 OK ( 0.24 sec)
dftd2_t2.inp -0.00000858060151 OK ( 0.10 sec)
dftd2_t3.inp -0.00013165830869 OK ( 0.12 sec)
dftd2_t4.inp -0.02785607360072 OK ( 1.47 sec)
dftd3_t1.inp -0.00147685198763 OK ( 0.28 sec)
dftd3_t2.inp -0.00006284604445 OK ( 0.18 sec)
dftd3_t3.inp -0.00021588485204 OK ( 0.31 sec)
dftd3src1.inp -0.02610167828267 OK ( 2.65 sec)
dftd3src2.inp -0.01190472609911 OK ( 6.29 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-dft-vdw-corr-1 (160 of 225) done in 17.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/Fist/regtest-8 (179 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/Fist/regtest-1-1
Si_1000.inp -0.170183162315E+03 OK ( 0.20 sec)
pot_input.inp 0.427871243040E-01 OK ( 0.11 sec)
pot_bond.inp 0.183201063777E-01 OK ( 0.10 sec)
pot_bend.inp 0.639901811696E-02 OK ( 0.06 sec)
pot_ub.inp 0.295925973407E-02 OK ( 0.11 sec)
pot_tor.inp 0.118778830725E-01 OK ( 0.13 sec)
pot_onfo.inp -0.135101556757E-04 OK ( 0.08 sec)
pot_onfo_elec.inp -0.135101556757E-04 OK ( 0.10 sec)
gmax.inp -0.108299222629E+01 OK ( 0.10 sec)
argon_wildcard.inp -0.209634929499E+00 OK ( 0.12 sec)
argon_muc.inp -0.417066334171E+00 OK ( 0.48 sec)
argon_muc-r.inp -0.419092358902E+00 OK ( 0.47 sec)
argon.inp -0.211229963864E+00 OK ( 0.37 sec)
argon_npt.inp -0.205974024480E+00 OK ( 0.36 sec)
water_1.inp 0.374760458659E-02 OK ( 0.66 sec)
water_1_res_1.inp 0.280676726224E-02 OK ( 0.13 sec)
water_1_res_2.inp 0.906352439916E-02 OK ( 0.11 sec)
water_1_res_3.inp 0.801094550498E-02 OK ( 0.12 sec)
water_2.inp 0.268336530288E-02 OK ( 0.47 sec)
water_2_rescaleF.inp 0.938701018854E+00 OK ( 0.45 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/Fist/regtest-1-1 (167 of 225) done in 13.00 sec
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-chi-1
H2O-chi-gpw-1.inp 0.212696E+03 OK ( 1.65 sec)
H2O-chi-gpw-2.inp 0.212696E+03 OK ( 1.54 sec)
O2-uks-chi-gpw-1.inp 0.102373E+03 OK ( 2.85 sec)
O2-uks-chi-gpw-2.inp 0.102373E+03 OK ( 2.83 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-chi-1 (168 of 225) done in 11.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-cdft-2 (180 of 225)
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-almo-eda (181 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-cdft-1
water-noconstraint.inp -17.09249024668711 OK ( 1.18 sec)
water-cdft-1.inp 7.980507208154 OK ( 0.25 sec)
water-cdft-2.inp 7.980507208154 OK ( 0.31 sec)
water-cdft-3.inp 7.980507208154 OK ( 0.29 sec)
water-cdft-4.inp 7.980507208154 OK ( 0.30 sec)
water-cdft-5.inp 7.980507208154 OK ( 0.31 sec)
water-cdft-6.inp 7.980507208154 OK ( 0.29 sec)
water-cdft-9.inp 9.993315307081 OK ( 2.78 sec)
water-cdft-7.inp 7.895327942825 OK ( 0.31 sec)
water-cdft-8.inp 7.980463707323 OK ( 0.34 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-cdft-1 (172 of 225) done in 11.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/Fist/regtest-gauss (182 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-ot-refine
h2o_ot_refine_1.inp -17.15555832098010 OK ( 0.61 sec)
h2o_ot_refine_2.inp -17.09533899780472 OK ( 0.56 sec)
h2o_ot_refine_diis_1.inp -17.16034284653871 OK ( 0.67 sec)
h2o_ot_refine_diis_2.inp -17.13286786003731 OK ( 0.64 sec)
o2_ot_refine_1.inp -31.50322330250984 OK ( 1.09 sec)
o2_ot_refine_2.inp -31.29867257799849 OK ( 0.91 sec)
o2_ot_refine_diis_1.inp -31.68975984227268 OK ( 0.98 sec)
o2_ot_refine_diis_2.inp -31.26277229416461 OK ( 0.96 sec)
ethylene_l1_loc.inp 0.4063601636E+02 OK ( 1.02 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-ot-refine (171 of 225) done in 11.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/SE/regtest-3-3 (183 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/Fist/regtest-10
ar3_angvel_zero_000.inp -0.189300330270E-03 OK ( 0.12 sec)
ar3_angvel_zero_001.inp -0.281894421237E-03 OK ( 0.15 sec)
ar3_angvel_zero_002.inp -0.187969911467E-03 OK ( 0.14 sec)
water_2_angvel_zero_000.inp 0.419276310080E-02 OK ( 0.11 sec)
water_2_angvel_zero_001.inp 0.434526284501E-02 OK ( 0.15 sec)
water_2_angvel_zero_002.inp 0.654998307196E-03 OK ( 0.14 sec)
nh3-meta-0.inp 0.110355972496E+00 OK ( 0.41 sec)
nh3-meta-1.inp 0.239548069118E-01 OK ( 0.41 sec)
nh3-meta-2.inp 0.646119453323E-02 OK ( 0.42 sec)
nh3-meta-3.inp 0.256487807803E-02 OK ( 0.39 sec)
nh3-meta-4.inp 0.152944525815E-01 OK ( 0.71 sec)
c60_pl_pl_angl1_restr.inp -0.148068455776E+02 OK ( 0.61 sec)
c60_pl_pl_angl2_restr.inp -0.147676373113E+02 OK ( 0.59 sec)
c60_meta_lagr.inp -0.146982914564E+02 OK ( 0.19 sec)
2gly_mtd_rp_dp_rmsd.inp -0.286918916535E+00 OK ( 0.44 sec)
2gly_mtd_rprmsd.inp -0.283975150001E+00 OK ( 0.36 sec)
2gly_mtd_dprmsd.inp -0.287254064956E+00 OK ( 0.40 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/Fist/regtest-10 (170 of 225) done in 13.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-epr-2 (184 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/Fist/regtest-14
argon-nve.inp -0.174623742212E+00 OK ( 0.38 sec)
argon-nose.inp -0.169562375558E+00 OK ( 0.48 sec)
argon-csvr.inp -0.170032262039E+00 OK ( 0.44 sec)
argon-gle.inp -0.178882251343E+00 OK ( 0.47 sec)
argon-gle_r.inp -0.170320310331E+00 OK ( 0.44 sec)
water_mm3.inp 0.003534941656640 OK ( 0.06 sec)
lamol.inp 0.734695738723E+00 OK ( 1.23 sec)
imp_test_11.inp 0.804574647188983 OK ( 0.11 sec)
imp_test_12.inp 0.804574647188983 OK ( 0.09 sec)
imp_test_21.inp 0.804574647188983 OK ( 0.06 sec)
imp_test_22.inp 0.804574647188983 OK ( 0.07 sec)
opbend_test.inp 3.691532536434223 OK ( 0.08 sec)
11_exvdw_12_exei.inp 1.750198649929873 OK ( 0.09 sec)
11_exvdw_11_exei.inp -3.230293212724743 OK ( 0.07 sec)
12_exvdw_12_exei.inp 1.313453412771052 OK ( 0.07 sec)
12_exvdw_12_exei_list_1.inp -3.667038449883563 OK ( 0.07 sec)
12_exvdw_12_exei_list_1_check.inp -3.667038449883563 OK ( 0.07 sec)
12_exvdw_12_exei_list_2.inp 1.750198649929873 OK ( 0.07 sec)
12_exvdw_12_exei_list_2_c.inp 1.750198649929873 OK ( 0.08 sec)
12_exvdw_12_exei_list_empty.inp -3.230293212724743 OK ( 0.08 sec)
H2O-1-fues.inp 0.015367750775911 OK ( 0.03 sec)
ignore.inp -0.911636536623E-06 OK ( 0.10 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/Fist/regtest-14 (169 of 225) done in 14.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-ot-1-vib (185 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QMMM/SE/regtest_2
nh3_g4x6_excl_mm.inp -0.913069017786E+01 OK ( 0.54 sec)
nh3_g4x6_excl_qm.inp -0.913127863162E+01 OK ( 0.58 sec)
water_colv_excl_mm.inp -0.128071776255E+02 OK ( 0.61 sec)
water_colv_excl_qm.inp -0.128078086386E+02 OK ( 0.54 sec)
water_fixd_excl_mm.inp -0.128094856912E+02 OK ( 0.35 sec)
water_fixd_excl_qm.inp -0.128087667071E+02 OK ( 0.56 sec)
water_g3x3_excl_mm.inp -0.128057061878E+02 OK ( 0.41 sec)
water_g3x3_excl_qm.inp -0.128090813557E+02 OK ( 0.52 sec)
Si_tersoff_qmmm.inp -3418.06809308964330 OK ( 2.60 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QMMM/SE/regtest_2 (173 of 225) done in 11.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-elpa-qr (186 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-gapw-2
Li-ROKS.inp -7.33891040994163 OK ( 0.77 sec)
NO2-ROKS.inp -203.77833570927353 OK ( 1.39 sec)
C-levelshift.inp -37.44694658478172 OK ( 0.78 sec)
H2-pbe-restart-run.inp -0.60698327541571 OK ( 3.26 sec)
H2-pbe-restart-rerun.inp -0.60698327541577 OK ( 0.73 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-gapw-2 (175 of 225) done in 10.00 sec
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-mp2-1
H2O-01.inp -76.263035235012495 OK ( 3.94 sec)
Li.inp -7.442887463667667 OK ( 5.37 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-mp2-1 (174 of 225) done in 11.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-all-electron (187 of 225)
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-hybrid-1 (188 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QMMM/QS/regtest-2-erf
H2O-qmmm-gauss-14-geep-2.inp -12.90417644796691 OK ( 0.22 sec)
H2O-qmmm-gauss-14-geep-3.inp -12.90712061196071 OK ( 0.22 sec)
H2O-qmmm-gauss-14-geep-4.inp -12.90733560862242 OK ( 0.23 sec)
H2O-qmmm-gauss-14-geep-5.inp -12.92642686633918 OK ( 0.22 sec)
H2O-qmmm-gauss-14-geep-6.inp -12.92230602230404 OK ( 0.20 sec)
H2O-qmmm-gauss-14-geep-7.inp -12.91849696653664 OK ( 0.22 sec)
H2O-qmmm-gauss-14-geep-8.inp -12.91621682584685 OK ( 0.25 sec)
H2O-qmmm-gauss-14-geep-9.inp -12.91437166178599 OK ( 0.23 sec)
H2O-qmmm-gauss-14-geep-10.inp -12.91328069126081 OK ( 0.21 sec)
H2O-qmmm-gauss-14-geep-11.inp -12.91297474165066 OK ( 0.26 sec)
H2O-qmmm-gauss-14-geep-12.inp -12.91332340555361 OK ( 0.22 sec)
H2O-qmmm-gauss-14-geep-13.inp -12.91325023093563 OK ( 0.28 sec)
H2O-qmmm-gauss-14-geep-14.inp -12.91299456139047 OK ( 0.24 sec)
H2O-qmmm-gauss-14-geep-15.inp -12.91325018773840 OK ( 0.30 sec)
H2O-qmmm-gauss-14-geep-16.inp -12.91325925146546 OK ( 0.26 sec)
H2O-qmmm-gauss-14-geep-17.inp -12.91336718382166 OK ( 0.24 sec)
H2O-qmmm-gauss-14-geep-18.inp -12.91336753631511 OK ( 0.25 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QMMM/QS/regtest-2-erf (176 of 225) done in 12.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/FARMING/regtest-1 (189 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/Fist/regtest-8
G87.inp -0.145433971013E+01 OK ( 1.01 sec)
G87_2.inp -0.145433971013E+01 OK ( 0.96 sec)
G96.inp -0.136974966200E+01 OK ( 1.03 sec)
G96_ei_scale.inp -0.145768067252E+01 OK ( 1.01 sec)
water.inp -0.217671791223E-04 OK ( 0.59 sec)
water_vel.inp 0.326955141887E-03 OK ( 0.50 sec)
water_2.inp 0.210987116850E-02 OK ( 0.53 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/Fist/regtest-8 (179 of 225) done in 9.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/TMC/regtest_ana_post_proc (190 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-md-lgvregion
langevin_regions-1.inp -34.28350376127467 OK ( 0.86 sec)
langevin_regions-2.inp -34.29677997265436 OK ( 0.84 sec)
langevin_regions-3.inp -34.28350376127467 OK ( 0.81 sec)
langevin_regions-4.inp -34.28727275621166 OK ( 0.93 sec)
langevin_regions-5.inp -34.36743837327935 OK ( 1.15 sec)
langevin_regions-6.inp -34.36335765731268 OK ( 1.13 sec)
langevin_regions-7.inp -34.37404052243435 OK ( 1.15 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-md-lgvregion (177 of 225) done in 10.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/FE/regtest-1 (191 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QMMM/QS/regtest-2-swave
H2O-qmmm-gauss-14-geep-2.inp -12.90734521130708 OK ( 0.24 sec)
H2O-qmmm-gauss-14-geep-3.inp -12.91283408329912 OK ( 0.22 sec)
H2O-qmmm-gauss-14-geep-4.inp -12.91058208430418 OK ( 0.20 sec)
H2O-qmmm-gauss-14-geep-5.inp -12.94682754743676 OK ( 0.22 sec)
H2O-qmmm-gauss-14-geep-6.inp -12.92452860733717 OK ( 0.20 sec)
H2O-qmmm-gauss-14-geep-7.inp -12.92123918724425 OK ( 0.24 sec)
H2O-qmmm-gauss-14-geep-8.inp -12.91960951301941 OK ( 0.26 sec)
H2O-qmmm-gauss-14-geep-9.inp -12.91867786991167 OK ( 0.26 sec)
H2O-qmmm-gauss-14-geep-10.inp -12.91834967974590 OK ( 0.24 sec)
H2O-qmmm-gauss-14-geep-11.inp -12.91820135888605 OK ( 0.26 sec)
H2O-qmmm-gauss-14-geep-12.inp -12.91847144760649 OK ( 0.21 sec)
H2O-qmmm-gauss-14-geep-13.inp -12.91841635717047 OK ( 0.23 sec)
H2O-qmmm-gauss-14-geep-14.inp -12.91812153532481 OK ( 0.23 sec)
H2O-qmmm-gauss-14-geep-15.inp -12.91839103491836 OK ( 0.23 sec)
H2O-qmmm-gauss-14-geep-16.inp -12.91855954617378 OK ( 0.23 sec)
H2O-qmmm-gauss-14-geep-17.inp -12.91861259602524 OK ( 0.24 sec)
H2O-qmmm-gauss-14-geep-18.inp -12.91839462799581 OK ( 0.28 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QMMM/QS/regtest-2-swave (178 of 225) done in 11.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/Fist/regtest-9 (192 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-almo-eda
almo-eda-x.inp -85.963728515581977 OK ( 7.53 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-almo-eda (181 of 225) done in 9.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-ot-refine-3 (193 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-cdft-diag
He2-energy-diag.inp -4.892580810846814 OK ( 1.25 sec)
He2-cdft-diag-1.inp -4.526329437291810 OK ( 1.47 sec)
He2-cdft-diag-2.inp -4.526329530761160 OK ( 1.50 sec)
He2-mixed-cdft-diag-1.inp 444.493157682003 OK ( 0.95 sec)
He2-mixed-cdft-diag-2.inp 0.120864933677 OK ( 0.92 sec)
He2-mixed-cdft-diag-3.inp 444.493471275984 OK ( 0.95 sec)
He2-mixed-cdft-diag-5.inp 444.493471275982 OK ( 0.92 sec)
He2-mixed-cdft-diag-6.inp 34.273313989931 OK ( 0.89 sec)
He2-mixed-cdft-diag-7.inp 535.869873289149 OK ( 0.94 sec)
He2-cdft-alphabeta-diag-1.inp -3.044689112798574 OK ( 1.24 sec)
He2-cdft-alphabeta-diag-2.inp -3.044689417948744 OK ( 1.18 sec)
He2-mixed-cdft-alphabeta-diag-1.inp 5.100790071052 OK ( 0.89 sec)
He2-cdft-alphabeta-diag-md-1.inp -4.092821224520068 OK ( 7.83 sec)
He2-cdft-alphabeta-diag-md-2.inp -4.332289335492487 OK ( 7.60 sec)
He2-cdft-alphabeta-diag-md-3.inp -3.818257075428776 OK ( 10.75 sec)
He2-cdft-alphabeta-diag-md-4.inp -4.044764550176231 OK ( 9.13 sec)
He2-cdft-alphabeta-diag-3.inp -4.416814537401483 OK ( 4.74 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-cdft-diag (140 of 225) done in 60.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/Fist/regtest-11 (194 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/TMC/regtest_ana_post_proc
TMC_ana_create_traj_without_ana.inp - OK ( 0.29 sec)
TMC_ana_density.inp 0.13965929400215982 OK ( 0.09 sec)
TMC_ana_G_R.inp 5.1211942058198455E-003 OK ( 0.12 sec)
TMC_ana_dip_cl.inp 0.24431502075681794 OK ( 0.11 sec)
TMC_ana_deviation.inp 0.76812571375286076 OK ( 0.08 sec)
TMC_ana_all.inp 0.76812571375286076 OK ( 0.14 sec)
TMC_ana_extend_trajectory.inp - OK ( 0.26 sec)
TMC_ana_restart.inp 0.75766069922260437 OK ( 0.12 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/TMC/regtest_ana_post_proc (190 of 225) done in 5.00 sec
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-cdft-2
HeH-noconstraint.inp -3.01067446615058 OK ( 1.16 sec)
He+-noconstraint.inp -2.05007934458371 OK ( 0.34 sec)
H-noconstraint.inp -0.45734465780295 OK ( 0.34 sec)
HeH-cdft-1.inp 1.200733561962 OK ( 0.25 sec)
HeH-cdft-2.inp 1.599542796625 OK ( 0.26 sec)
HeH-cdft-3.inp 1.415849431284 OK ( 0.23 sec)
HeH-cdft-4.inp 1.707100731286 OK ( 0.29 sec)
HeH-cdft-9.inp 0.000000000000 OK ( 0.33 sec)
HeH-cdft-5.inp 0.1451730892952 OK ( 0.53 sec)
HeH-cdft-6.inp 0.1451730892952 OK ( 0.63 sec)
HeH-cdft-7.inp 0.1451730892949 OK ( 0.53 sec)
HeH-cdft-8.inp 1.415849431284 OK ( 0.26 sec)
HeH-cdft-10.inp -0.000000000000 OK ( 0.31 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-cdft-2 (180 of 225) done in 11.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-as (195 of 225)
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-rtp-1 (196 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-all-electron
H2O-xrd.inp -9.9999991403 OK ( 1.17 sec)
H2O-rhotot-cube.inp -9.9999990366 OK ( 1.40 sec)
NO2-rhotot-cube.inp -1.0000002244 OK ( 2.49 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-all-electron (187 of 225) done in 7.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/Fist/regtest-13 (197 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-elpa-qr
si128-elpa.inp 0.24150048520094 OK ( 1.93 sec)
si128-elpa-qr.inp 0.24150048520094 OK ( 1.91 sec)
si128-elpa-qr-unsafe.inp 0.24150048520094 OK ( 1.92 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-elpa-qr (186 of 225) done in 8.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-nmr-3 (198 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/SE/regtest-3-3
wfn_ex1.inp -636.12635377880974 OK ( 1.14 sec)
wfn_ex2.inp -636.12635360967317 OK ( 1.07 sec)
wfn_ex3.inp -636.12635356502688 OK ( 1.23 sec)
wfn_ex4.inp -636.12635359100034 OK ( 1.35 sec)
H2O-4.inp -636.04298707892519 OK ( 1.97 sec)
LiH.inp 1.045281E+01 OK ( 0.44 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/SE/regtest-3-3 (183 of 225) done in 11.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/NEB/regtest-2 (199 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/FARMING/regtest-1
farming-1.inp - OK ( 0.71 sec)
farming-2.inp - OK ( 0.52 sec)
farming-3.inp - OK ( 0.21 sec)
farming-4.inp - OK ( 0.53 sec)
farming-5.inp - OK ( 0.40 sec)
farming-6.inp - OK ( 0.17 sec)
farming-7.inp - OK ( 0.34 sec)
farming-8.inp - OK ( 0.35 sec)
farming-9.inp - OK ( 0.10 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/FARMING/regtest-1 (189 of 225) done in 7.00 sec
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/Fist/regtest-gauss
gsscs-gsscs.inp -0.157193249321371 OK ( 0.06 sec)
gss-gsscs.inp -0.178953914220066 OK ( 0.07 sec)
gss-gss.inp -0.141427140569007 OK ( 0.05 sec)
gss-pntcs.inp -0.166636417376163 OK ( 0.06 sec)
pntcs-gsscs.inp -0.206348926910702 OK ( 0.04 sec)
pntcs-pntcs.inp -0.202570939121215 OK ( 0.04 sec)
pnt-gsscs.inp -0.213789292944910 OK ( 0.06 sec)
pnt-gss.inp -0.191065289715061 OK ( 0.04 sec)
pnt-pntcs.inp -0.206857725628395 OK ( 0.06 sec)
pnt-pnt.inp -0.205901899421172 OK ( 0.06 sec)
gcd.gcd.inp -0.237489897094127 OK ( 0.05 sec)
gcd.pcd.inp -0.210803365501400 OK ( 0.06 sec)
gc_.gcd.inp -0.195304427242750 OK ( 0.07 sec)
gc_.gq_.inp -0.240496263356153 OK ( 0.11 sec)
gc_.pcd.inp -0.186788602367862 OK ( 0.04 sec)
g_d.g_d.inp 0.002890736790409 OK ( 0.07 sec)
g_d.p_d.inp 0.001676117356686 OK ( 0.08 sec)
pcd.gcd.inp -0.210803365501400 OK ( 0.09 sec)
pcd.pcd.inp -0.247802765044786 OK ( 0.05 sec)
pc_.gcd.inp -0.186788602367862 OK ( 0.05 sec)
pc_.gq_.inp -0.212546527552354 OK ( 0.04 sec)
pc_.pcd.inp -0.190337985083343 OK ( 0.05 sec)
pc_.pq_.inp -0.251871329336476 OK ( 0.06 sec)
p_d.g_d.inp 0.001676117356686 OK ( 0.07 sec)
p_d.p_d.inp 0.003912081049702 OK ( 0.06 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/Fist/regtest-gauss (182 of 225) done in 11.00 sec
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-hybrid-1
H2O-hybrid-bhandh.inp -75.90482117214277 OK ( 1.56 sec)
H2O-hybrid-bhandhlyp.inp -76.33558050438650 OK ( 1.48 sec)
H2O-hybrid-pbe0.inp -76.31995333432718 OK ( 1.51 sec)
H2O-hybrid-b3lyp.inp -76.37338938968971 OK ( 1.45 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-hybrid-1 (188 of 225) done in 8.00 sec
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/FE/regtest-1
Solv_alch_chng.inp -0.736767743388E+01 OK ( 1.58 sec)
Solv_alch_chng_dist.inp -0.736767743388E+01 OK ( 1.51 sec)
Solv_alch_chng_simpl.inp -0.736767743388E+01 OK ( 1.48 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/FE/regtest-1 (191 of 225) done in 7.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-cdft-3-1 (200 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-epr-2
NO2-EPR-1.inp -0.344563E-02 OK ( 4.12 sec)
NO2-EPR-2.inp -0.252817E-02 OK ( 1.49 sec)
NO2-EPR-3.inp -0.358602E-02 OK ( 2.06 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-epr-2 (184 of 225) done in 10.00 sec
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-ot-1-vib
H2O-VIB-MS-INT-1.inp 0.009948 OK ( 0.68 sec)
H2O-VIB-MS-INT-2.inp 0.009948 OK ( 0.87 sec)
vib-mixed.inp 2160.676220 OK ( 2.20 sec)
dip-mixed.inp -17.248506333934674 OK ( 0.56 sec)
vib-int-mixed.inp 1531.538463 OK ( 2.20 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-ot-1-vib (185 of 225) done in 9.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-mom-1 (201 of 225)
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/NEB/regtest-1 (202 of 225)
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-kind (203 of 225)
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-pao-3 (204 of 225)
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/optimize_input/regtest-1 (205 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/Fist/regtest-9
H2O-32_NVT_CSVR_globF.inp -0.594494369558E+00 OK ( 0.24 sec)
H2O-32_NVT_CSVR_glob.inp -0.606158760439E+00 OK ( 0.17 sec)
H2O-32_NVT_CSVR_globR.inp -0.594494370364E+00 OK ( 0.15 sec)
H2O-32_NVT_CSVR_massF.inp -0.403115665698E+00 OK ( 0.23 sec)
H2O-32_NVT_CSVR_mass.inp -0.441280362084E+00 OK ( 0.20 sec)
H2O-32_NVT_CSVR_massR.inp -0.403115665698E+00 OK ( 0.14 sec)
H2O-32_NVT_CSVR_molF.inp -0.606477300601E+00 OK ( 0.22 sec)
H2O-32_NVT_CSVR_mol.inp -0.608903932690E+00 OK ( 0.19 sec)
H2O-32_NVT_CSVR_molR.inp -0.606477301121E+00 OK ( 0.14 sec)
H2O-32_NPT_CVSR.inp -0.599486060226E+00 OK ( 0.19 sec)
H2O-32_NPT_CVSR_R.inp -0.603458129778E+00 OK ( 0.16 sec)
H2O-32_NPT_CVSR_NOSE.inp -0.598703932963E+00 OK ( 0.20 sec)
H2O-32_NPT_CVSR_NOSE_R.inp -0.609158139561E+00 OK ( 0.13 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/Fist/regtest-9 (192 of 225) done in 9.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-spin-spin-1 (206 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/optimize_input/regtest-1
argon-ref.inp - OK ( 0.14 sec)
driver.inp 0.1072347063760515E+03 OK ( 0.25 sec)
driver-restart.inp 0.1076965059321609E+03 OK ( 0.42 sec)
driver-stride.inp 0.1072343388958498E+03 OK ( 0.20 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/optimize_input/regtest-1 (205 of 225) done in 4.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-properties/resp (207 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/NEB/regtest-1
2gly_B-NEB.inp -0.25722568775089 OK ( 0.66 sec)
2gly_CI-NEB.inp -0.18925537289845 OK ( 0.63 sec)
2gly_EB-NEB.inp 49.32408422891287 OK ( 0.60 sec)
2gly_IT-NEB.inp 0.38518828458658 OK ( 0.51 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/NEB/regtest-1 (202 of 225) done in 6.00 sec
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-ot-refine-3
h2o_ot_lwdn_on_the_fly_l1.inp -17.13045716728549 OK ( 0.31 sec)
h2o_ot_poly_on_the_fly_l1.inp -17.13045716728550 OK ( 0.31 sec)
o2_ot_lwdn_on_the_fly_l1.inp -31.70815206588526 OK ( 0.46 sec)
o2_ot_poly_on_the_fly_l1.inp -31.70815206588526 OK ( 0.48 sec)
h2o_ot_refine_3.inp -17.08884678364322 OK ( 0.25 sec)
h2o_ot_refine_4.inp -17.11857286020997 OK ( 0.20 sec)
o2_ot_refine_3.inp -31.60858517009393 OK ( 0.33 sec)
o2_ot_refine_4.inp -31.58768163513356 OK ( 0.27 sec)
h2o_ot_precond_1.inp -16.05766867320427 OK ( 0.13 sec)
h2o_ot_precond_2.inp -16.06790080245653 OK ( 0.14 sec)
h2o_ot_precond_3.inp -16.02559849773784 OK ( 0.13 sec)
h2o_ot_precond_4.inp -15.85782186381702 OK ( 0.14 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-ot-refine-3 (193 of 225) done in 10.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-nmr-2 (208 of 225)
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/SE/regtest-3-1 (209 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-pao-3
He_ref.inp -2.889334869153457 OK ( 0.56 sec)
He_pao_initguess_exp.inp -2.888972913350901 OK ( 0.30 sec)
He_pao_initguess_fock.inp -2.888972913350901 OK ( 0.31 sec)
He_pao_initguess_rotinv.inp -2.888972913350901 OK ( 0.32 sec)
He_pao_initguess_gth.inp -2.888972913350901 OK ( 0.33 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-pao-3 (204 of 225) done in 5.00 sec
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-nmr-3
ch2o-nmr-nics-1.inp 0.189644E+04 OK ( 2.44 sec)
h2o-nmr-nics-1.inp 0.624978E+02 OK ( 1.50 sec)
no-gapw-nics.inp 0.165144E+05 OK ( 0.89 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-nmr-3 (198 of 225) done in 7.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/Fist/regtest-field (210 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/Fist/regtest-11
H2O-32_NVT_CSVR_gen1.inp -0.609208076083E+00 OK ( 0.16 sec)
H2O-32_NVT_CSVR_gen2.inp -0.532133592588E+00 OK ( 0.12 sec)
H2O-32_NVT_CSVR_gen3.inp -0.500113893497E+00 OK ( 0.16 sec)
H2O-32_NVT_NOSE_gen_noCNS0.inp -0.492823650978E+00 OK ( 0.17 sec)
H2O-32_NVT_CSVR_gen_noCNS1.inp -0.509272888286E+00 OK ( 0.14 sec)
H2O-32_NVT_CSVR_gen_noCNS1_R.inp -0.458244617541E+00 OK ( 0.14 sec)
H2O-32_NVT_CSVR_gen_noCNS2.inp -0.505086327342E+00 OK ( 0.18 sec)
H2O-32_NVT_CSVR_gen_noCNS2_R.inp -0.448996689945E+00 OK ( 0.14 sec)
H2O-32_NVT_NOSE_gen_noCNS1.inp -0.495791635301E+00 OK ( 0.15 sec)
H2O-32_NVT_NOSE_gen_noCNS1_R.inp -0.494111874054E+00 OK ( 0.16 sec)
H2O-32_NVT_NOSE_gen_noCNS2.inp -0.484511068410E+00 OK ( 0.17 sec)
H2O-32_NVT_NOSE_gen_noCNS2_R.inp -0.470407397710E+00 OK ( 0.15 sec)
H2O-32_NVT_CSVR_gen_noCNS3.inp -0.505086327342E+00 OK ( 0.14 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/Fist/regtest-11 (194 of 225) done in 8.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/FE/regtest-3 (211 of 225)
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-optbas (212 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/Fist/regtest-13
pc-222.inp -0.105177118522E+02 OK ( 2.17 sec)
check_ex_14.inp 0.005020140884419 OK ( 0.06 sec)
test_ex_14.inp 0.005020140884419 OK ( 0.06 sec)
si_muc_cell_opt.inp -2.7222286209 OK ( 0.10 sec)
H2O2_auto_excl.inp 1.344430914415782 OK ( 0.04 sec)
H2O2_topo_excl.inp 1.351188670996930 OK ( 0.07 sec)
SF6_auto_excl.inp 0.036554090374405 OK ( 0.06 sec)
SF6_topo_excl.inp 0.050504879801888 OK ( 0.05 sec)
Pt_1H2O_eam_tersoff.inp -0.323317211983553 OK ( 0.10 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/Fist/regtest-13 (197 of 225) done in 8.00 sec
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/NEB/regtest-2
2gly_DIIS-OEP-NEB.inp -1.27851383604388 OK ( 0.62 sec)
2gly_DIIS-NEB.inp -2.62726002521105 OK ( 0.58 sec)
2gly_DIIS-SD-NEB.inp -0.92697352453491 OK ( 0.39 sec)
2gly_DIIS-SD-2.inp -1.06490776123536 OK ( 0.55 sec)
2gly_DIIS-DNEB.inp -1.91989337360662 OK ( 0.59 sec)
2gly_DIIS-SM.inp 1.75820641299297 OK ( 0.60 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/NEB/regtest-2 (199 of 225) done in 7.00 sec
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-rtp-1
H2plus-rtp.inp -0.52809706564988 OK ( 0.93 sec)
H2plus-rtp-1.inp -0.52809706564988 OK ( 0.41 sec)
H2-rtp.inp -0.90223968349591 OK ( 0.65 sec)
H2-emd.inp -0.902240019418E+00 OK ( 0.83 sec)
H2plus-emd-1.inp -0.650541653984E+00 OK ( 0.57 sec)
H2plus-emd.inp -0.640455127882E+00 OK ( 0.93 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-rtp-1 (196 of 225) done in 8.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-elpa (213 of 225)
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-linearscaling (214 of 225)
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/SWARM/regtest-glbopt-1 (215 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-as
h2o.inp -17.12434836867853 OK ( 1.04 sec)
be.inp -14.49107600944465 OK ( 5.76 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-as (195 of 225) done in 9.00 sec
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-cdft-3-1
HeH-noconstraint.inp -3.01067446615058 OK ( 1.02 sec)
HeH-cdft-state-1.inp 0.048406444539 OK ( 1.24 sec)
HeH-cdft-state-2-reversed.inp -1.819391902441 OK ( 1.44 sec)
HeH-mixed-cdft-reversed-1.inp 616.641603573427 OK ( 0.39 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-cdft-3-1 (200 of 225) done in 7.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/TAMC/regtest (216 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-elpa
H2O-6.inp -17.14603641576941 OK ( 0.29 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-elpa (213 of 225) done in 1.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS (217 of 225)
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/NEB/regtest-3 (218 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/Fist/regtest-field
efield.inp - OK ( 0.13 sec)
dfield.inp - OK ( 0.09 sec)
efield_md.inp 0.374760458659E-02 OK ( 0.42 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/Fist/regtest-field (210 of 225) done in 3.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-polar (219 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-mom-1
h2o_pbe_gs.inp -17.22362524416963 OK ( 0.53 sec)
h2o_pbe_mom_s1.inp -16.95846444424902 OK ( 0.47 sec)
h2o_pbe_mom_s2.inp -16.85959056542187 OK ( 0.55 sec)
h2o_pbe_mom_s3.inp -16.81975343064440 OK ( 0.52 sec)
h2o_pbe_t1.inp -16.96729857609426 OK ( 0.60 sec)
h2o_pbe_mom_t2.inp -16.87080862223539 OK ( 0.47 sec)
h2o_pbe_mom_t3.inp -16.82720533369756 OK ( 0.47 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-mom-1 (201 of 225) done in 8.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-lsroks (220 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/SE/regtest-3-1
H2O-MNDO-2.inp -351.42145109555821 OK ( 0.18 sec)
H-0.inp -0.319258384771667 OK ( 0.11 sec)
H2-0.inp -0.993280881213762 OK ( 0.14 sec)
H2.inp -0.037305167769230 OK ( 0.08 sec)
H2O-MNDO.inp -12.913048351744974 OK ( 0.45 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/SE/regtest-3-1 (209 of 225) done in 4.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QMMM/QS/regtest-lrigpw (221 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-kind
ch2o_1.inp -22.56644335572542 OK ( 0.40 sec)
ch2o_2.inp -22.56644335572542 OK ( 0.40 sec)
ch2o_3.inp -59.93603128396556 OK ( 0.40 sec)
ch2o_4.inp -59.93603128396556 OK ( 0.40 sec)
ch2o_5.inp -22.56644335572542 OK ( 0.38 sec)
ch2o_6.inp -59.93603128396556 OK ( 0.40 sec)
ch2o_7.inp -22.56644335572545 OK ( 0.41 sec)
ch2o_8.inp -22.56644335572542 OK ( 0.37 sec)
ch2o_9.inp -22.56644335572545 OK ( 0.38 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-kind (203 of 225) done in 8.00 sec
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/FE/regtest-3
Solv_alch_chng.inp -0.729721409708E+01 OK ( 1.01 sec)
Solv_alch_chng_res.inp -0.714137181196E+01 OK ( 0.74 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/FE/regtest-3 (211 of 225) done in 4.00 sec
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/SWARM/regtest-glbopt-1
LJ10_minhop_1.inp -0.26595092E-01 OK ( 0.18 sec)
LJ10_minhop_2.inp -0.28421844E-01 OK ( 0.17 sec)
LJ10_mincrawl_1.inp -0.28422095E-01 OK ( 0.56 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/SWARM/regtest-glbopt-1 (215 of 225) done in 3.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/FE/regtest-2 (222 of 225)
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-fftw (223 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-spin-spin-1
ch4-gapw-issc-1.inp - OK ( 0.50 sec)
ch4-gapw-issc-2.inp 0.1124131341914165E+01 OK ( 0.59 sec)
no-gapw-issc-1.inp 0.2411285286778254E+03 OK ( 0.62 sec)
nh3-issc-op-1.inp 0.1840828423510560E+02 OK ( 0.26 sec)
ch4-gapw-issc-pso-1.inp 0.386542E+01 OK ( 0.58 sec)
he-polar-1.inp 0.136258E+02 OK ( 0.24 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-spin-spin-1 (206 of 225) done in 7.00 sec
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-linearscaling
test-shrt.inp - OK ( 0.36 sec)
w3-filter.inp -51.14051790872492 OK ( 0.59 sec)
w3-filter-2.inp -78.30555080270770 OK ( 0.27 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-linearscaling (214 of 225) done in 4.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/ATOM/regtest-libxc (224 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-properties/resp
CH3OH_nonperiodic.inp 4.418291 OK ( 0.30 sec)
CH3OH_periodic.inp 2.456029 OK ( 0.30 sec)
graphite.inp -1.073313 OK ( 0.72 sec)
CH3OH_periodic_repeat.inp -4.871713 OK ( 0.33 sec)
graphite_REPEAT.inp 0.006058 OK ( 0.74 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-properties/resp (207 of 225) done in 6.00 sec
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/NEB/regtest-3
2gly_IT-NEB.inp -0.25218198664306 OK ( 0.52 sec)
2gly_IT-NEB-res.inp 0.38518828458658 OK ( 0.47 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/NEB/regtest-3 (218 of 225) done in 3.00 sec
Starting regression tests in /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/Fist/regtest-plumed2 (225 of 225)
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-optbas
H2O-ref.inp -17.02896601301605 OK ( 0.67 sec)
opt-1.inp -.46492963E+03 OK ( 1.61 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-optbas (212 of 225) done in 5.00 sec
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-lsroks
O2.inp -31.43642997805777 OK ( 1.16 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-lsroks (220 of 225) done in 2.00 sec
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-nmr-2
He_nmr_full.inp 0.198893E+03 OK ( 3.00 sec)
he2_bug_disp.inp 0.144732E+03 OK ( 0.65 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-nmr-2 (208 of 225) done in 5.00 sec
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/Fist/regtest-plumed2
water.inp -0.000549916245559 OK ( 0.13 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/Fist/regtest-plumed2 (225 of 225) done in 1.00 sec
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/ATOM/regtest-libxc
C_tpss_libxc.inp -37.642908568791 OK ( 0.27 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/ATOM/regtest-libxc (224 of 225) done in 1.00 sec
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/TAMC/regtest
dimer.inp -31.330007033453036 OK ( 2.60 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/TAMC/regtest (216 of 225) done in 4.00 sec
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QMMM/QS/regtest-lrigpw
C11H24-qmmm-gauss-0-lrigpw.inp -28.00745026095223 OK ( 0.96 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QMMM/QS/regtest-lrigpw (221 of 225) done in 2.00 sec
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-fftw
H2-big-1.inp -28.149134409271156 OK ( 0.72 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-fftw (223 of 225) done in 2.00 sec
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/FE/regtest-2
Solv_alch_chng.inp -0.732003926645E+01 OK ( 1.03 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/FE/regtest-2 (222 of 225) done in 3.00 sec
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-polar
h2o_LRraman.inp 0.00613 OK ( 0.35 sec)
h2o_LRraman_noort.inp 0.02330 OK ( 1.93 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS/regtest-polar (219 of 225) done in 4.00 sec
>>> /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS
C.inp -5.33863059845551 OK ( 3.35 sec)
<<< /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/tests/QS (217 of 225) done in 4.00 sec
--------------------------------------------------------------------------
--------------------------------------------------------------------------
regtesting location summary file: /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/summary.txt
regtesting location error_summary file: /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/error_summary
regtesting location memory_summary file: /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43/memory_summary
regtesting location output dir: /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/TEST-Linux-x86-64-gfortran_mkl_elpa-popt-2020-05-25_20-26-43
regtesting location last dir: /home/xuzp/WORK/ZHOUKE/PACAKGE/cp2k-6.1.0/regtesting/Linux-x86-64-gfortran_mkl_elpa/popt/LAST-Linux-x86-64-gfortran_mkl_elpa-popt
--------------------------------- Summary --------------------------------
Number of FAILED tests 0
Number of WRONG tests 0
Number of CORRECT tests 3073
Number of NEW tests 0
Total number of tests 3073
GREPME 0 0 3073 0 3073 X
--------------------------------------------------------------------------
Regtest took 591.00 seconds.
--------------------------------------------------------------------------
Mon May 25 20:36:33 CST 2020
*************************** testing ended ********************************
More information about the CP2K-user
mailing list