StartDate: 2020-04-08 19:37:33+00:00 CpuId: 32x Intel Core i7-5000 Extreme Edition (Haswell R2) / Xeon E5-x600 / Xeon E5-4800 / Xeon E5-8800 v3 (Haswell-EP), 22nm CommitSHA: 3265c5692bbd1adbb187f80ab95abbf9202b6582 CommitTime: 2020-04-08 18:54:46 +0200 CommitAuthor: Patrick Seewald CommitSubject: DBCSR update: changes in tensor API (#842) Trying to pull image cp2k-toolchain-mpich... success :-) Trying to pull image cp2k-minimal... success :-) #################### Running Image cp2k-minimal #################### ========== Fetching Git Commit ========== Submodule path 'exts/dbcsr': checked out '3c72df65e29be25fd3b000d59df65d28a6089974' CommitSHA: 3265c5692bbd1adbb187f80ab95abbf9202b6582 CommitTime: 2020-04-08 18:54:46 +0200 CommitAuthor: Patrick Seewald CommitSubject: DBCSR update: changes in tensor API (#842) ========== Running Test ========== Compiling cp2k... done. ========== Running Regtests ========== Discovering programs ... cd /workspace/cp2k/regtesting/minimal/sdbg; /workspace/cp2k/tools/regtesting/do_regtest -quick -arch minimal -version sdbg -cp2kdir ../../../ *************************** testing started ****************************** started on Wed Apr 8 19:42:24 UTC 2020 configuration: minimal-sdbg regtesting location summary file: /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24 regtesting location last dir: /workspace/cp2k/regtesting/minimal/sdbg/LAST-minimal-sdbg ---------------------------- Settings ------------------------------------ maxtasks = 32 numprocs = 1 OMP_NUM_THREADS = 1 cp2k_run_prefix = cp2k_run_postfix = cp2k_prefix = /workspace/cp2k/regtesting/minimal/sdbg/../../..//exe/minimal/cp2k.sdbg cp2k_postfix = cp2k_version = sdbg dir_triplet = minimal job_max_time = 400 leakcheck = NO doretest = no nobuild = build quick = quick shard = 1 / 1 skiptest = noskiptest do_unit_test = yes farming = no maxbuildtasks = 32 mem_limit = unlimited --------------------------- GIT ------------------------------------------ CommitSHA: 3265c5692bbd1adbb187f80ab95abbf9202b6582 Commmit SHA of submodule in exts/dbcsr/modules/tools/fprettify: c27fff438bb0124c854962b9fa4eb4b3b1b40030 Commmit SHA of submodule in exts/dbcsr/modules/tools/build_utils/fypp: 7895a7efb7d2f07dc284cece6cc9474297b8dc55 Commmit SHA of submodule in exts/dbcsr: 3c72df65e29be25fd3b000d59df65d28a6089974 Commmit SHA of submodule in tools/prettify/fprettify: 2b2801bf91dd651c417c232bb891d407bf81085c CommitTime: 2020-04-08 18:54:46 +0200 CommitAuthor: Patrick Seewald CommitAuthorEmail: patrick.seewald@gmail.com CommitSubject: DBCSR update: changes in tensor API (#842) --------------------------- Resource limits ------------------------------ RESOURCE DESCRIPTION SOFT HARD UNITS AS address space limit unlimited unlimited bytes CORE max core file size 0 0 bytes CPU CPU time unlimited unlimited seconds DATA max data size unlimited unlimited bytes FSIZE max file size unlimited unlimited bytes LOCKS max number of file locks held unlimited unlimited locks MEMLOCK max locked-in-memory address space 16777216 16777216 bytes MSGQUEUE max bytes in POSIX mqueues 819200 819200 bytes NICE max nice prio allowed to raise 0 0 NOFILE max number of open files 1048576 1048576 files NPROC max number of processes unlimited unlimited processes RSS max resident set size unlimited unlimited bytes RTPRIO max real-time priority 0 0 RTTIME timeout for real-time tasks unlimited unlimited microsecs SIGPENDING max number of pending signals 115596 115596 signals STACK max stack size 8388608 unlimited bytes --------------------------- SELinux -------------------------------------- No SELinux installation found --------------------------- Preparations --------------------------------- Quick testing, no realclean --------------------------- ARCH-file ------------------------------------ # Minimal arch file for CP2K, with minimal dependencies. # With this setup, all of CP2K can be pasted together in a single .f90 file: # https://www.dropbox.com/s/18oi02srbot3h9p/cp2k_single_file.f90.gz CC = gcc CXX = g++ AR = ar -r FC = gfortran LD = gfortran CFLAGS = FCFLAGS = -ffree-form -D__NO_IPI_DRIVER -nostdinc LDFLAGS = LIBS = -llapack -lblas -------------------------- Build-Tools ----------------------------------- =========== FC (sdbg) =========== gfortran --version GNU Fortran (GCC) 9.2.0 Copyright (C) 2019 Free Software Foundation, Inc. This is free software; see the source for copying conditions. There is NO warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. =========== CC (sdbg) =========== gcc --version gcc (GCC) 9.2.0 Copyright (C) 2019 Free Software Foundation, Inc. This is free software; see the source for copying conditions. There is NO warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. =========== AR (sdbg) =========== ar V GNU ar (GNU Binutils for Ubuntu) 2.30 Copyright (C) 2018 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 (sdbg) ========== make --version GNU Make 4.1 Built for x86_64-pc-linux-gnu Copyright (C) 1988-2014 Free Software Foundation, Inc. License GPLv3+: GNU GPL version 3 or later This is free software: you are free to change and redistribute it. There is NO WARRANTY, to the extent permitted by law. ========= Python (sdbg) ========= /usr/bin/env python --version Python 2.7.17 ----------------------- External Modules --------------------------------- DBCSR Version: 2.1.0-rc11 (Development Version) ---------------------------- Modules ------------------------------------- Module system not installed. ------------------------ compiling cp2k ---------------------------------- make -j 32 ARCH=minimal VERSION=sdbg (make output is written to /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/make.out) make -j 32 ARCH=minimal VERSION=sdbg went fine (0 warnings) ------------------------ regtesting cp2k --------------------------------- ------------------------- dynamic libraries linked ----------------------- ldd /workspace/cp2k/regtesting/minimal/sdbg/../../..//exe/minimal/cp2k.sdbg : linux-vdso.so.1 (0x00007ffff1b6c000) libgfortran.so.5 => /opt/cp2k-toolchain/install/gcc-9.2.0/lib64/libgfortran.so.5 (0x00007f4259875000) libm.so.6 => /lib/x86_64-linux-gnu/libm.so.6 (0x00007f42594d7000) libgcc_s.so.1 => /opt/cp2k-toolchain/install/gcc-9.2.0/lib64/libgcc_s.so.1 (0x00007f42592bf000) libquadmath.so.0 => /opt/cp2k-toolchain/install/gcc-9.2.0/lib64/libquadmath.so.0 (0x00007f4259078000) libc.so.6 => /lib/x86_64-linux-gnu/libc.so.6 (0x00007f4258c87000) /lib64/ld-linux-x86-64.so.2 (0x00007f4259d05000) -------------------------------------------------------------------------- Copying tests into working directory ... Inside Docker, using normal copy ... done! CP2K supports: cp2kflags: no_ipi_driver Skipping QS/regtest-admm-gapw : missing required feature : libint Skipping QS/regtest-rs-dhft : missing required feature : libint Skipping QS/regtest-sos-mp2-lr : missing required feature : libint Skipping QS/regtest-rpa-lr : missing required feature : libint Skipping QS/regtest-mp2-lr : missing required feature : libint Skipping QS/regtest-xastdp : missing required feature : libint Skipping QS/regtest-xastdp : missing required feature : libxc Skipping QS/regtest-negf-fft : missing required feature : fftw3 Skipping QS/regtest-ri-rpa-axk : missing required feature : libint Skipping QS/regtest-ri-rpa-rse : missing required feature : libint Skipping QS/regtest-cdft-hirshfeld-2 : missing required feature : parallel Skipping QS/regtest-cdft-hirshfeld-2 : missing required feature : mpiranks>1 Skipping SIRIUS/regtest-1 : missing required feature : sirius Skipping QS/regtest-embed : missing required feature : libint Skipping QS/regtest-debug-2 : missing required feature : libint Skipping QS/regtest-debug-3 : missing required feature : libint Skipping QS/regtest-elpa-2 : missing required feature : elpa Skipping QS/regtest-mp2-grad : missing required feature : libint Skipping QS/regtest-tddfpt-2 : missing required feature : libint Skipping QS/regtest-mp2-stress : missing required feature : libint Skipping QS/regtest-ri-rpa : missing required feature : libint Skipping QS/regtest-kg : missing required feature : libxc Skipping QS/regtest-ec : missing required feature : libint Skipping QS/regtest-hfx : missing required feature : libint Skipping QS/regtest-hfx-2 : missing required feature : libint Skipping QS/regtest-mom-2 : missing required feature : libint Skipping QS/regtest-gw : missing required feature : libint Skipping QS/regtest-admm-qps : missing required feature : libint Skipping QS/regtest-kp-1 : missing required feature : libint Skipping QS/regtest-gpw-1 : missing required feature : libint Skipping QS/regtest-dft-vdw-corr-3 : missing required feature : libxc Skipping QS/regtest-hfx-block : missing required feature : libint Skipping QS/regtest-hfx-wfn-fitting : missing required feature : libint Skipping QS/regtest-tddfpt-stda : missing required feature : libint Skipping QS/regtest-libxc : missing required feature : libxc Skipping QS/regtest-libxc : missing required feature : libint Skipping QS/regtest-ps-implicit-1-3 : missing required feature : fftw3 Skipping QS/regtest-admm-4 : missing required feature : libint Skipping QS/regtest-gw-ic-model : missing required feature : libint Skipping QS/regtest-ri-mp2 : missing required feature : libint Skipping QS/regtest-gapw-4 : missing required feature : libint Skipping QS/regtest-hfx-periodic : missing required feature : libint Skipping QS/regtest-hybrid-4 : missing required feature : libint Skipping QS/regtest-hybrid-4 : missing required feature : libxc Skipping QMMM/QS/regtest-cdft : missing required feature : parallel Skipping QMMM/QS/regtest-cdft : missing required feature : mpiranks==2||mpiranks==4||mpiranks==6||mpiranks==16||mpiranks==24 Skipping QS/regtest-ps-implicit-1-1 : missing required feature : fftw3 Skipping QS/regtest-mp2-3 : missing required feature : libint Skipping QS/regtest-ps-implicit-1-2 : missing required feature : fftw3 Skipping QS/regtest-dft-vdw-corr-2 : missing required feature : libxc Skipping QS/regtest-sparsity : missing required feature : libint Skipping QS/regtest-admm-2 : missing required feature : libint Skipping QS/regtest-double-hybrid-2 : missing required feature : libint Skipping QS/regtest-admm-dm : missing required feature : libint Skipping QS/regtest-double-hybrid-3 : missing required feature : libint Skipping QS/regtest-rma : missing required feature : libint Skipping QS/regtest-rma : missing required feature : mpi3 Skipping QS/regtest-rma : missing required feature : mpiranks==4 Skipping QS/regtest-hybrid-3 : missing required feature : libint Skipping QS/regtest-admm-3 : missing required feature : libint Skipping QS/regtest-cdft-3 : missing required feature : parallel Skipping QS/regtest-cdft-3 : missing required feature : mpiranks==2||mpiranks==4||mpiranks==6||mpiranks==16||mpiranks==24 Skipping QS/regtest-gw-cubic : missing required feature : libint Skipping QS/regtest-double-hybrid-1 : missing required feature : libint Skipping QS/regtest-mp2-4 : missing required feature : libint Skipping QS/regtest-hfx-stress : missing required feature : libint Skipping QS/regtest-admm-1 : missing required feature : libint Skipping QS/regtest-ri-laplace-mp2 : missing required feature : libint Skipping QS/regtest-pexsi : missing required feature : pexsi Skipping QS/regtest-rma-3D : missing required feature : libint Skipping QS/regtest-rma-3D : missing required feature : mpi3 Skipping QS/regtest-rma-3D : missing required feature : mpiranks==8 Skipping QS/regtest-rpa-cubic-scaling : missing required feature : libint Skipping QS/regtest-hybrid-2 : missing required feature : libint Skipping TMC/regtest_ana_on_the_fly : missing required feature : parallel Skipping TMC/regtest_ana_on_the_fly : missing required feature : mpiranks>2 Skipping QS/regtest-mp2-2 : missing required feature : libint Skipping QS/regtest-gpw-9 : missing required feature : libxc Skipping QMMM/QS/regtest-gapw : missing required feature : libint Skipping TMC/regtest : missing required feature : parallel Skipping TMC/regtest : missing required feature : mpiranks>1 Skipping QS/regtest-mp2-1 : missing required feature : libint Skipping QS/regtest-elpa-qr : missing required feature : elpa Skipping QS/regtest-hybrid-1 : missing required feature : libint Skipping TMC/regtest_ana_post_proc : missing required feature : parallel Skipping TMC/regtest_ana_post_proc : missing required feature : mpiranks>1 Skipping QS/regtest-as : missing required feature : libint Skipping QS/regtest-elpa : missing required feature : elpa Skipping QS/regtest-fftw : missing required feature : fftw3 Skipping Fist/regtest-quip : missing required feature : quip Skipping ATOM/regtest-libxc : missing required feature : libxc Skipping Fist/regtest-plumed2 : missing required feature : plumed2 Skipping QS/regtest-ri-laplace-mp2-cubic : missing required feature : libint Skipping QS/regtest-hfx-ri : missing required feature : libint Starting unit test in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/test/UNIT/parallel_rng_types_unittest (1 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/UNIT/parallel_rng_types_unittest parallel_rng_types_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/UNIT/parallel_rng_types_unittest (1 of 183) done in 1.00 sec Starting unit test in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/test/UNIT/libcp2k_unittest (2 of 183) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-corr_dipm (3 of 183) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-negf (4 of 183) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-cdft-hirshfeld (5 of 183) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-pod (6 of 183) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-debug-1 (7 of 183) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-cdft-diag (8 of 183) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/xTB/regtest-1 (9 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/UNIT/libcp2k_unittest libcp2k_unittest - OK ( 2.00 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/UNIT/libcp2k_unittest (2 of 183) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/xTB/regtest-2 (10 of 183) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/xTB/regtest-3 (11 of 183) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/xTB/regtest-4 (12 of 183) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/xTB/regtest-5 (13 of 183) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-almo-strong (14 of 183) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-cdft-5 (15 of 183) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/Pimd/regtest-1 (16 of 183) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/Pimd/regtest-2 (17 of 183) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-kp-2 (18 of 183) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-pao-2 (19 of 183) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-tddfpt-3 (20 of 183) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-p-efield (21 of 183) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-gpw-4 (22 of 183) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-gpw-8 (23 of 183) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-gpw-2-3 (24 of 183) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-sccs-3 (25 of 183) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-gpw-5 (26 of 183) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/Fist/regtest-7-1 (27 of 183) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-rel (28 of 183) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-sccs-1 (29 of 183) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-kp-3 (30 of 183) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-slab (31 of 183) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/ATOM/regtest-pseudo (32 of 183) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/DFTB/regtest-scc (33 of 183) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/DFTB/regtest-scc-2 (34 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp -3.01067446615058 OK ( 7.13 sec) He+-noconstraint.inp -2.05007934458371 OK ( 1.10 sec) H-noconstraint.inp -0.45734465780295 OK ( 1.25 sec) HeH-cdft-1.inp 1.135281644087 OK ( 1.22 sec) HeH-cdft-2.inp 1.681172869381 OK ( 1.20 sec) HeH-cdft-3.inp 1.197176187909 OK ( 1.32 sec) HeH-cdft-4.inp 1.567706385954 OK ( 1.37 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-cdft-hirshfeld (5 of 183) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-gpw-3 (35 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/xTB/regtest-4 H2O-32-xtb-ls-1.inp -46.141216327563711 OK ( 3.21 sec) H2O-32-xtb-ls-2.inp -46.150675466684646 OK ( 0.97 sec) H2O-32-xtb-ls-3.inp -92.315985245115925 OK ( 1.18 sec) H2O-32-xtb-ls-4.inp -92.315984055511123 OK ( 1.93 sec) H2O-32-xtb-ls-5.inp -92.315984901303821 OK ( 1.85 sec) H2O-32-xtb-ls-6.inp -92.315984055511123 OK ( 1.86 sec) H2O-32-xtb-ls-7.inp -92.315984880742974 OK ( 1.98 sec) H2O-32-xtb-ls-8.inp -92.315984904027985 OK ( 1.87 sec) H2O-xtb-tc2-1.inp -92.315984177974542 OK ( 1.72 sec) H2O-xtb-tc2-2.inp -92.315984177974869 OK ( 1.73 sec) H2O-32-xtb-trs4.inp -46.150675498716289 OK ( 0.88 sec) H2O-32-xtb-trs4-dyn.inp -46.150675498716289 OK ( 0.92 sec) h2o_vib.inp 1465.675518 OK ( 3.81 sec) tmol.inp -41.908538858132438 OK ( 1.50 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/xTB/regtest-4 (12 of 183) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-ot (36 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-cdft-5 He2H-noconstraint.inp -5.88335521102482 OK ( 3.21 sec) He2H-cdft-state-1a.inp 1.594524947126 OK ( 8.37 sec) He2H-cdft-state-1b.inp 0.515235783265 OK ( 16.57 sec) He2H-cdft-state-2a.inp 1.994632273681 OK ( 15.57 sec) He2H-cdft-state-2b.inp 1.852668458851 OK ( 7.08 sec) He2H-mixed-cdft-1.inp -6.84813719562372 OK ( 5.09 sec) He2H-mixed-cdft-2.inp -7.90368523853717 OK ( 5.11 sec) He2H-mixed-cdft-3.inp -5.78009324693087 OK ( 3.89 sec) He2H-mixed-cdft-4.inp -6.73674733814371 OK ( 23.91 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-cdft-5 (15 of 183) done in 93.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-ps-implicit-2-1 (37 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/xTB/regtest-3 NdF3.inp -16.30904020314353 OK ( 0.17 sec) h2o_rtp.inp -5.76549019125161 OK ( 23.76 sec) h2o_emd.inp -5.76683221361975 OK ( 10.27 sec) si8_wan.inp -14.36403406798004 OK ( 7.46 sec) si_kp.inp -14.75266668089122 OK ( 10.60 sec) tmol.inp -41.90853885813244 OK ( 1.76 sec) ch2o.inp -7.84456570305607 OK ( 0.25 sec) ch2o_print.inp -7.84456570305607 OK ( 0.48 sec) ch2o_cube.inp -7.84456570305607 OK ( 7.71 sec) ch2o_dens.inp -7.84456570305607 OK ( 6.42 sec) ch2o_loc.inp -13.55045387785806 OK ( 2.63 sec) ch2o_mos.inp -7.84456570305607 OK ( 2.23 sec) si_print.inp -14.75266668088230 OK ( 8.37 sec) si_band.inp -14.75266668088230 OK ( 7.20 sec) H2O-geo-pdos.inp -5.76984102059289 OK ( 0.32 sec) graphite-stm.inp -7.91352193418528 OK ( 21.65 sec) si_dos.inp -14.75266668088230 OK ( 7.02 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/xTB/regtest-3 (11 of 183) done in 125.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-rtp-3 (38 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/xTB/regtest-2 H2O-field-gopt.inp -5.76900010512329 OK ( 0.76 sec) H2O-field-gopt-lsd.inp -5.76960970105322 OK ( 9.93 sec) H2O-field.inp - OK ( 12.97 sec) H2O-field-lsd.inp -5.76948986139990 OK ( 2.76 sec) HF-field.inp -5.62817044142932 OK ( 6.01 sec) HF-field-gopt.inp -5.66007154677379 OK ( 0.93 sec) HF-field-debug.inp - OK ( 38.74 sec) HF-dfilter-debug.inp - OK ( 20.69 sec) HF-dfield-gopt.inp -5.66113975858254 OK ( 9.21 sec) HF-dfield.inp -5.66099020967573 OK ( 3.13 sec) HF-dfield-debug.inp - OK ( 24.59 sec) HF-loc-field.inp -5.65286303322644 OK ( 0.18 sec) HF-loc-field-gopt.inp -5.66976248340424 OK ( 1.28 sec) HF-loc-field-debug.inp - OK ( 1.42 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/xTB/regtest-2 (10 of 183) done in 138.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/Fist/regtest-opt (39 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-corr_dipm run-corr_dipm-RKS.inp 0.0002025427 OK ( 35.53 sec) run-corr_dipm-UKS.inp 0.0002023506 OK ( 119.33 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-corr_dipm (3 of 183) done in 156.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-ls-rtp (40 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-sccs-3 H2O_sccs_td_cd5.inp -17.22665379895253 OK ( 69.69 sec) H2O_sccs_td_cd5_geo_opt.inp -17.22667238890008 OK ( 86.84 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-sccs-3 (25 of 183) done in 159.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QMMM/SE/regtest-force-mixing (41 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-sccs-1 H2O_sccs_td_fft.inp -17.22606913258753 OK ( 74.86 sec) H2O_sccs_td_cd5_fg.inp -17.23638536454362 OK ( 88.93 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-sccs-1 (29 of 183) done in 165.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-xc (42 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/xTB/regtest-5 AdeThyvdW.inp -58.89501875071198 OK ( 65.41 sec) ice.inp -46.31849039679944 OK ( 23.89 sec) ice2.inp -46.30633640977950 OK ( 64.42 sec) Ru_geo.inp -7.01246011345950 OK ( 34.00 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/xTB/regtest-5 (13 of 183) done in 190.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-tddfpt (43 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/xTB/regtest-1 ch2o.inp -7.84456570296343 OK ( 0.78 sec) ch2o_geo.inp -7.84652942485171 OK ( 0.26 sec) ch2o_lsd.inp -7.19650182424155 OK ( 1.67 sec) ch2o_smear.inp -7.19650182424156 OK ( 1.63 sec) tmol.inp -41.90853885813244 OK ( 1.35 sec) h2.inp -1.03458111733093 OK ( 0.41 sec) h2o-md.inp -185.14802701318180 OK ( 38.07 sec) h2o_str.inp -5.76547341028092 OK ( 16.90 sec) h2o-atprop.inp -185.16704903931222 OK ( 42.94 sec) h2o-atprop0.inp -187.45499307089054 OK ( 5.75 sec) si_geo.inp -14.55678348854957 OK ( 6.03 sec) si_kp.inp -14.75431646498811 OK ( 84.60 sec) h2o_dimer.inp -11.54506384130837 OK ( 1.06 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/xTB/regtest-1 (9 of 183) done in 206.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-ps-implicit-2-2 (44 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-almo-strong atomic-water.inp -33.939454719891792 OK ( 70.65 sec) bn.inp -50.599959228858182 OK ( 131.59 sec) BNH2-sheet.inp -13.641848381243712 OK ( 37.78 sec) FH-chain.strong.inp -98.638850796080703 OK ( 15.82 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-almo-strong (14 of 183) done in 258.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QMMM/QS/regtest-1 (45 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-negf li_chain.inp - OK ( 262.97 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-negf (4 of 183) done in 264.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-gpw-6-2 (46 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-kp-3 cc1.inp -45.38964266770496 OK ( 267.36 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-kp-3 (30 of 183) done in 269.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/Fist/regtest-12 (47 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/DFTB/regtest-scc ch2o-1.inp -5.76250962732554 OK ( 0.27 sec) ch2o-2.inp -5.75087368892706 OK ( 0.18 sec) ch2o-3.inp -5.75463060809440 OK ( 0.76 sec) H+.inp 0.23499952945092 OK ( 2.69 sec) ch2o-4.inp -5.75087369849489 OK ( 0.38 sec) ch2o-5.inp -5.75463063389096 OK ( 1.19 sec) ch2o.inp -5.75087391751537 OK ( 0.12 sec) ch2o-r.inp -5.75087391754637 OK ( 0.10 sec) ch2o-p.inp -5.75087391754637 OK ( 0.12 sec) co.inp -5.04980895105760 OK ( 0.07 sec) h2o-1.inp -130.55701160134768 OK ( 6.37 sec) h2o-2.inp -130.54671457543003 OK ( 4.86 sec) h2o-3.inp -130.53135445145827 OK ( 6.34 sec) h2o-4.inp -130.55701202522684 OK ( 6.48 sec) h2o.inp -130.41378131485675 OK ( 2.72 sec) h2o_hb_corr.inp -12.22019537999130 OK ( 3.86 sec) ch2o-ot1.inp -5.75817760657269 OK ( 0.22 sec) ch2o-ot2.inp -5.60300975790435 OK ( 0.17 sec) ch2o-ot3.inp -5.74238713882779 OK ( 0.21 sec) ch2o-ot4.inp -5.71482283252281 OK ( 0.19 sec) ch2o-ot6.inp -5.72519022607778 OK ( 0.16 sec) h2o-5.inp -130.55701160134768 OK ( 7.35 sec) test-lsd.inp -5.75878702495211 OK ( 0.83 sec) fa_atprop.inp -5.75463073188987 OK ( 0.26 sec) fa2_atprop.inp -5.75087391754637 OK ( 0.11 sec) h2o_atprop.inp -130.55609411129302 OK ( 19.81 sec) h2o_md.inp -130.43511524968483 OK ( 11.80 sec) h2o_emd.inp -4.06522754234820 OK ( 4.01 sec) h2o_rtp.inp -4.06552855730936 OK ( 1.43 sec) c2h2_emd_mix.inp -3.91584441338064 OK ( 4.81 sec) h2o_hb_corr_1.inp -12.22019537999130 OK ( 3.62 sec) h2o_hb_corr_2.inp -12.22963138587384 OK ( 3.60 sec) h2o_disp1.inp -130.41378131485675 OK ( 3.26 sec) h2o_disp2.inp -130.75835613183949 OK ( 3.79 sec) h2o_disp3.inp -130.76542984866680 OK ( 18.05 sec) h2o-6.inp -131.25337252595773 OK ( 17.81 sec) h2o-7.inp -131.26536755467671 OK ( 25.54 sec) h2o-atprop1.inp -130.77763634728410 OK ( 31.69 sec) h2o-atprop2.inp -131.68099550861820 OK ( 32.26 sec) h2o-atprop3.inp -131.33465894123012 OK ( 16.42 sec) c_kp1.inp -13.76936383448729 OK ( 14.27 sec) c_kp2.inp -13.76786043591555 OK ( 13.08 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/DFTB/regtest-scc (33 of 183) done in 288.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-lvlshift (48 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-tddfpt-3 ch2o_t1.inp 0.182932E+00 OK ( 73.39 sec) ch2o_t2.inp 0.241502E+00 OK ( 105.62 sec) ch2o_t3.inp 0.183087E+00 OK ( 64.96 sec) ch2o_t4.inp 0.241502E+00 OK ( 45.25 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-tddfpt-3 (20 of 183) done in 291.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-plus_u (49 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-pao-2 H2O_ref.inp -17.202700812326299 OK ( 6.60 sec) H2O_pao_exp.inp -17.202700832965441 OK ( 14.16 sec) H2O_pao_fock.inp -17.202700809205815 OK ( 25.60 sec) H2O_pao_rotinv.inp -17.202692126969374 OK ( 52.24 sec) H2O_pao_eq_prim.inp -17.202700829851935 OK ( 2.76 sec) H2O_pao_gth.inp -17.202684748182978 OK ( 23.62 sec) H2O_pao_exp_cluster.inp -17.202700830164318 OK ( 2.88 sec) H2O_pao_exp_cluster_sp.inp -17.202701605930940 OK ( 2.80 sec) H2O_pao_exp_sp.inp -17.202700186070309 OK ( 2.74 sec) H2O_pao_exp_cluster_MD.inp -0.172025787384E+02 OK ( 38.88 sec) H2O_pao_exp_hybrid.inp -17.202700830084268 OK ( 6.98 sec) H2O_pao_fock_hybrid.inp -17.202700806798699 OK ( 9.28 sec) H2O_pao_rotinv_hybrid.inp -17.202694076020709 OK ( 19.78 sec) H2O_pao_gth_hybrid.inp -17.202681595944725 OK ( 5.47 sec) H2O_ref2.inp -17.202822380853686 OK ( 7.04 sec) H2O_pao_rotinv_restart.inp -17.202811347242651 OK ( 6.96 sec) H2O_pao_check_grad.inp - OK ( 14.95 sec) H2O_pao_mixing.inp -17.204697953022393 OK ( 57.52 sec) H2O_pao_minimal.inp -17.140031230468153 OK ( 8.54 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-pao-2 (19 of 183) done in 316.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/ATOM/regtest-1 (50 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/Pimd/regtest-2 water-micro-helium.inp 1.0713489620190562E-003 OK ( 48.37 sec) water-micro-helium-therminit.inp 1.0713749938279218E-003 OK ( 49.15 sec) w512_pint_nose.inp 9.5780711530210212 OK ( 3.79 sec) w512_pint_gle.inp -3.5646497002020956 OK ( 4.91 sec) w512_pint_pile.inp 3.1079980573539574 OK ( 8.62 sec) w512_pint_piglet.inp 218.99114652708553 OK ( 43.83 sec) w512_pint_qtb_fp0.inp 3.1097152626523497 OK ( 10.75 sec) w512_pint_qtb_fp1.inp 3.1102704018032412 OK ( 11.40 sec) w512_pint_qtb_fp1-1.restart 8.5170440538048879 OK ( 11.97 sec) centroid_velocity_init.inp 0.32999751991202325 OK ( 1.28 sec) he32_density.inp -2.1415575929544158E-005 OK ( 15.71 sec) he32_only_worm.inp 3.2848032583585626E-004 OK ( 28.71 sec) he32_only_worm_restart.inp 3.1056893819001900E-004 OK ( 11.09 sec) water-in-helium-worm.inp -4.2435303435780906E-004 OK ( 30.06 sec) water-in-helium-striding.inp 9.2149634888322771E-002 OK ( 30.09 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/Pimd/regtest-2 (17 of 183) done in 335.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-almo-md (51 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/Fist/regtest-opt geo_opt_bfgs.inp -35.282422070543667 OK ( 1.39 sec) geo_opt_cg_2pnt.inp -35.282422123859597 OK ( 1.56 sec) geo_opt_cg_fit.inp -35.282422125840071 OK ( 3.48 sec) geo_opt_cg_gold.inp -35.282422125930871 OK ( 3.19 sec) geo_opt_lbfgs.inp -35.282422125160934 OK ( 0.99 sec) cell_opt_direct_bfgs.inp -35.644084205321477 OK ( 2.27 sec) cell_opt_direct_cg_2pnt.inp -35.644084205340661 OK ( 3.26 sec) cell_opt_direct_cg_gold.inp -35.644084195146711 OK ( 8.86 sec) cell_opt_direct_lbfgs.inp -35.644084204259329 OK ( 1.57 sec) cell_opt_bfgs_geo_opt_bfgs.inp -35.644084174653742 OK ( 8.57 sec) cell_opt_bfgs_geo_opt_lbfgs.inp -35.644084151043153 OK ( 5.61 sec) cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -35.644084203938057 OK ( 13.94 sec) cell_opt_cg_2pnt_geo_opt_lbfgs.inp -35.644084200568308 OK ( 10.17 sec) cell_opt_lbfgs_geo_opt_lbfgs.inp -35.644084177575571 OK ( 4.19 sec) cs_geo_opt_bfgs.inp -34.165775691655014 OK ( 1.39 sec) cs_geo_opt_cg_2pnt.inp -34.165775860241979 OK ( 1.65 sec) cs_geo_opt_cg_fit.inp -34.165775838192310 OK ( 4.71 sec) cs_geo_opt_cg_gold.inp -34.165775835825684 OK ( 4.52 sec) cs_geo_opt_lbfgs.inp -34.165775670048305 OK ( 0.72 sec) cs_cell_opt_direct_bfgs.inp -34.187395867233441 OK ( 2.16 sec) cs_cell_opt_direct_cg_2pnt.inp -34.187395869049013 OK ( 2.26 sec) cs_cell_opt_direct_cg_gold.inp -34.187395868578889 OK ( 7.92 sec) cs_cell_opt_direct_lbfgs.inp -34.187395866212078 OK ( 1.03 sec) cs_cell_opt_bfgs_geo_opt_bfgs.inp -34.187394923767897 OK ( 4.61 sec) cs_cell_opt_bfgs_geo_opt_lbfgs.inp -34.187395823888160 OK ( 3.35 sec) cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -34.187395859426566 OK ( 7.12 sec) cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp -34.187395866761470 OK ( 5.41 sec) cs_cell_opt_lbfgs_geo_opt_lbfgs.inp -34.187395835880999 OK ( 4.44 sec) mc_cs_geo_opt_lbfgs.inp -136.663104867266242 OK ( 1.02 sec) cell_sym_cubic.inp -129.122479141510638 OK ( 5.13 sec) cell_sym_hexagonal.inp -129.052065325021772 OK ( 6.25 sec) cell_sym_monoclinic.inp -129.286370313241605 OK ( 5.98 sec) cell_sym_monoclinic_gamma_ab.inp -129.236926702781545 OK ( 5.90 sec) cell_sym_none.inp -129.286370346466612 OK ( 6.19 sec) cell_sym_orthorhombic.inp -129.286369453002123 OK ( 5.50 sec) cell_sym_rhombohedral.inp -129.034371050821989 OK ( 4.50 sec) cell_sym_tetragonal_ab.inp -129.236924467234388 OK ( 4.93 sec) cell_sym_tetragonal_ac.inp -129.221951279815016 OK ( 4.90 sec) cell_sym_tetragonal_bc.inp -129.123186086826109 OK ( 4.45 sec) cell_sym_tetragonal.inp -129.236924467234388 OK ( 5.01 sec) cell_sym_triclinic.inp -129.286370346466612 OK ( 6.19 sec) cell_opt_constraint_none.inp -1210.562919202520334 OK ( 4.01 sec) cell_opt_constraint_xy.inp -1210.460826328279609 OK ( 4.90 sec) cell_opt_constraint_z.inp -1210.524637046746193 OK ( 3.58 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/Fist/regtest-opt (39 of 183) done in 216.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-pao-1 (52 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-gpw-3 H+.inp 0.01842623370778 OK ( 2.64 sec) H+.TI.inp 0.01842623370778 OK ( 2.48 sec) He2H-.inp -0.64219584186817 OK ( 1.79 sec) H+-bloechl.inp 0.01842328533391 OK ( 1.60 sec) He2H-bloechl-md.inp -0.53855807719389 OK ( 3.77 sec) He2H-bloechl.inp -0.33998448719867 OK ( 1.63 sec) H2O-bloechl.inp -17.15579833538236 OK ( 14.32 sec) H2O-bloechl-Spl.inp -17.15578542659985 OK ( 14.29 sec) H2O-bloechl-restraint.inp -17.14839328274383 OK ( 17.00 sec) CN.inp 0.751382 OK ( 2.16 sec) rsgrid-dist-1.inp -1.71460240870923 OK ( 17.24 sec) 2H2O_bsse.inp -0.000221 OK ( 5.32 sec) 2H2O_bsse_r.inp -0.000221 OK ( 3.48 sec) 3H2O_bsse.inp -1.271091 OK ( 5.97 sec) 3H2O_bsse_multi_LIST.inp -1.271091 OK ( 5.90 sec) OH-H2O-bsse.inp -0.112213 OK ( 21.41 sec) H2O-langevin-1.inp -17.14549194477159 OK ( 4.46 sec) H2O-langevin-2.inp -17.14566019283183 OK ( 2.98 sec) H2O-ref-1.inp -17.14023455321825 OK ( 9.02 sec) H2O-ref-2.inp -17.14023455852141 OK ( 3.72 sec) H2O-ata.inp -17.14619644954590 OK ( 3.92 sec) CN-lowdin.inp 1.000000 OK ( 2.14 sec) H-ROKS.inp -0.47437344090953 OK ( 2.56 sec) N-ROKS.inp -9.72861898224367 OK ( 3.16 sec) O2-ROKS.inp -31.86289250210088 OK ( 12.43 sec) H+solv1.inp -0.10460403923647 OK ( 9.65 sec) H2O-solv.inp -14.76967241572264 OK ( 10.34 sec) H2O-solv2.inp -14.76967241572264 OK ( 10.46 sec) H2O-xc_none.inp -13.34544335665426 OK ( 8.41 sec) dynamics.inp -15.53408184184144 OK ( 1.36 sec) CH3OH.inp - OK ( 2.03 sec) rsgrid-dist-2.inp -17.15330028497962 OK ( 6.22 sec) rsgrid-dist-3.inp -16.47649111001164 OK ( 4.48 sec) dynamics-2.inp -17.19699427513456 OK ( 12.84 sec) ghost_overlap.inp -17.10554013166108 OK ( 7.42 sec) ghost_overlap_vdw.inp -17.10561530236837 OK ( 7.56 sec) NO2-mulliken.inp 1.000000 OK ( 15.58 sec) NO2-lowdin.inp 1.000000 OK ( 15.77 sec) O2-UKS-GPW-relax_multip.inp -31.86509210046756 OK ( 3.33 sec) H2O-UKS-GPW-relax_multip.inp -17.15478069235402 OK ( 26.37 sec) O2-UKS-OTdiag-relax_multip.inp -31.86509209571109 OK ( 20.56 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-gpw-3 (35 of 183) done in 344.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-almo-2 (53 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-tddfpt H2O_tddfpt-s-1.inp 0.602948E+00 OK ( 5.61 sec) H2O_tddfpt-t-1.inp 0.304878E+00 OK ( 6.01 sec) NO_tddfpt-s-1.inp 0.348523E+00 OK ( 32.11 sec) NO_tddfpt-t-1.inp 0.362442E+00 OK ( 33.20 sec) H2O_tddfpt-s-2.inp 0.543390E+00 OK ( 6.53 sec) H2O_tddfpt-t-2.inp 0.548605E+00 OK ( 6.72 sec) NO_tddfpt-t-2.inp 0.358683E+00 OK ( 31.45 sec) H2O_tddfpt-s-3.inp 0.543390E+00 OK ( 6.71 sec) H2O_tddfpt-t-3.inp 0.579030E+00 OK ( 7.76 sec) NO_tddfpt-s-3.inp 0.350929E+00 OK ( 17.72 sec) NO_tddfpt-t-3.inp 0.358683E+00 OK ( 31.11 sec) H2O_tddfpt_NTO.inp 0.551598E+00 OK ( 14.10 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-tddfpt (43 of 183) done in 205.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-nonortho (54 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/ATOM/regtest-1 Ac.inp -24338.791030113953 OK ( 0.19 sec) Ag.inp -5315.691187428914 OK ( 1.31 sec) Al.inp -242.815232497788 OK ( 0.73 sec) Am.inp -30427.792798442024 OK ( 1.54 sec) Ar.inp -526.694446799818 OK ( 0.64 sec) As.inp -2260.822276847683 OK ( 1.07 sec) At.inp -21838.167125322674 OK ( 0.14 sec) Au.inp -19017.203789897958 OK ( 0.39 sec) Ba.inp -8135.267022793084 OK ( 0.30 sec) Be.inp -12.028666750855 OK ( 0.09 sec) Bi.inp -21538.492056252628 OK ( 1.84 sec) B.inp -24.642996122822 OK ( 0.82 sec) Bk.inp -29092.102935137129 OK ( 0.69 sec) Br.inp -2573.230344502086 OK ( 0.10 sec) Ca.inp -36.624348718726 OK ( 0.12 sec) Cd.inp -4755.162250522528 OK ( 0.05 sec) Ce.inp -7580.953295739564 OK ( 0.43 sec) Cf.inp -32945.088998310341 OK ( 0.29 sec) C.inp -37.800453482379 OK ( 0.67 sec) Cl.inp -12.014421996940 OK ( 0.11 sec) Cm.inp -32145.587504854808 OK ( 0.28 sec) Co.inp -1380.064008932946 OK ( 0.59 sec) Cr.inp -1048.280115347612 OK ( 0.68 sec) Cs.inp -7783.852858866980 OK ( 1.15 sec) Cu.inp -1660.947580362262 OK ( 1.28 sec) Dy.inp -12424.359254432282 OK ( 0.92 sec) Er.inp -13365.376348109563 OK ( 0.73 sec) Es.inp -28975.418149043038 OK ( 0.05 sec) Eu.inp -11038.900942216123 OK ( 0.85 sec) Fe.inp -1269.185907354047 OK ( 0.07 sec) F.inp -24.155930244393 OK ( 0.09 sec) Fm.inp -31274.345815344714 OK ( 0.74 sec) Fr.inp -24256.533496930424 OK ( 0.76 sec) Ga.inp -141.305136524845 OK ( 0.18 sec) Gd.inp -10382.687670791551 OK ( 0.44 sec) Ge.inp -2076.605271023547 OK ( 1.29 sec) He.inp -2.855160426154 OK ( 0.04 sec) Hf.inp -14315.157855084743 OK ( 0.33 sec) Hg.inp -18489.969415112228 OK ( 1.75 sec) H.inp -0.457648648451 OK ( 0.04 sec) Ho.inp -12061.463640656413 OK ( 0.78 sec) I.inp -6277.337937891356 OK ( 0.04 sec) In.inp -5742.002592064518 OK ( 1.03 sec) Ir.inp -16809.392853649297 OK ( 1.23 sec) K.inp -599.894767798057 OK ( 0.05 sec) Kr.inp -1202.238539503364 OK ( 0.23 sec) La.inp -8907.178393447974 OK ( 0.24 sec) Li.inp -7.448964316275 OK ( 0.03 sec) Lr.inp -33560.761446558659 OK ( 0.45 sec) Lu.inp -13847.754838319994 OK ( 0.27 sec) Md.inp -32034.920390459138 OK ( 0.44 sec) Mg.inp -199.838235999810 OK ( 0.05 sec) Mn.inp -1148.426745992362 OK ( 0.54 sec) Mo.inp -7.280764062212 OK ( 0.14 sec) Na.inp -162.164361900050 OK ( 1.42 sec) Nb.inp -3788.706944734592 OK ( 0.41 sec) Nd.inp -9285.360557295486 OK ( 1.30 sec) Ne.inp -128.741292431383 OK ( 1.12 sec) Ni.inp -1507.584369129007 OK ( 1.00 sec) N.inp -54.324392743876 OK ( 0.21 sec) No.inp -32781.062987846926 OK ( 0.28 sec) Np.inp -26324.227023421801 OK ( 0.25 sec) O.inp -74.916452218172 OK ( 0.17 sec) Os.inp -16293.593739778893 OK ( 0.61 sec) Pa.inp -25009.637645804214 OK ( 0.63 sec) Pb.inp -19523.620036653538 OK ( 1.27 sec) Pd.inp -4937.941493761913 OK ( 1.37 sec) P.inp -341.025422074613 OK ( 1.95 sec) Pm.inp -9651.249736044885 OK ( 0.82 sec) Po.inp -20670.502303047509 OK ( 0.67 sec) Pr.inp -8895.969300207909 OK ( 0.39 sec) Pt.inp -16995.855824396458 OK ( 0.34 sec) Pu.inp -27028.459891878851 OK ( 1.44 sec) Ra.inp -14723.104398983745 OK ( 0.17 sec) Rb.inp -2936.319637163685 OK ( 0.68 sec) Re.inp -15779.783125021453 OK ( 0.30 sec) Rh.inp -4682.991529519679 OK ( 0.14 sec) Rn.inp -21819.776384259403 OK ( 1.20 sec) Ru.inp -4438.882360361491 OK ( 0.64 sec) Sb.inp -6310.230407621433 OK ( 0.55 sec) Sc.inp -758.665287388328 OK ( 0.46 sec) Se.inp -2401.120959563852 OK ( 0.92 sec) Si.inp -289.360567005379 OK ( 0.66 sec) S.inp -398.093297681921 OK ( 0.63 sec) Sm.inp -10038.122558654826 OK ( 1.30 sec) Sn.inp -6019.814831869667 OK ( 0.63 sec) Sr.inp -3129.388218546496 OK ( 0.48 sec) Ta.inp -14795.474901677411 OK ( 0.74 sec) Tb.inp -11229.649115708400 OK ( 0.42 sec) Tc.inp -4206.714144398890 OK ( 0.29 sec) Te.inp -6614.277191170423 OK ( 1.01 sec) Th.inp -24362.665311389988 OK ( 1.21 sec) Ti.inp -849.069869775763 OK ( 0.84 sec) Tl.inp -18964.980392422698 OK ( 0.37 sec) Tm.inp -12943.673231341221 OK ( 1.38 sec) U.inp -25598.130377186106 OK ( 1.68 sec) V.inp -941.660675122608 OK ( 0.15 sec) W.inp -15283.018032218397 OK ( 0.74 sec) Xe.inp -5307.534782330821 OK ( 0.41 sec) Yb.inp -13395.794054369198 OK ( 0.39 sec) Y.inp -3333.557345854187 OK ( 0.30 sec) Zn.inp -1699.535304184785 OK ( 0.14 sec) Zr.inp -3536.662607697579 OK ( 0.51 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/ATOM/regtest-1 (50 of 183) done in 103.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QMMM/SE/regtest (55 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp -0.664207876421E+03 OK ( 211.96 sec) tyrosine_NVT.inp -0.481716059883E+03 OK ( 47.05 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QMMM/SE/regtest-force-mixing (41 of 183) done in 261.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/Fist/regtest-7-2 (56 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/Fist/regtest-12 water_3_dist_2.inp -0.146090953012E-03 OK ( 4.92 sec) water_3_dist_3.inp 0.125671951245E-02 OK ( 4.87 sec) water32_hbonds_3.inp -0.153983716098E-01 OK ( 0.19 sec) water32_hbonds_4.inp -0.306067373566E-01 OK ( 0.20 sec) water_massive.inp -0.643671130135E+01 OK ( 1.69 sec) water_3_dist_startC.inp -0.145189973904E-03 OK ( 5.35 sec) acn-3.inp - OK ( 1.16 sec) H2O-fixd-rest.inp 0.270339895452E-02 OK ( 0.29 sec) H2O-fixd-rest-2.inp 0.113616767819E-02 OK ( 0.27 sec) H2O-restraint_1.inp 0.302410439733E-02 OK ( 0.30 sec) H2O-restraint_2.inp 0.549027732099E-02 OK ( 0.25 sec) ethene_colv3.inp 0.444220660597E-02 OK ( 1.37 sec) nh3_4x6_fixd.inp -0.614486476805E+00 OK ( 0.79 sec) water_3_g3x3_fxd.inp -0.151680542408E-03 OK ( 2.85 sec) test_pair.inp -0.138093943980071 OK ( 0.23 sec) test_ub1.inp 3.217393655177664 OK ( 0.01 sec) test_ub2.inp 2.580760859555949 OK ( 0.01 sec) mfi.inp 0.433855168086E+00 OK ( 2.08 sec) water_3_dist_inter.inp 0.313590831335E-02 OK ( 4.83 sec) water_3_dist_inter2.inp -0.150416431078E-03 OK ( 4.82 sec) water_3_dist_mix.inp 0.237036295788E-02 OK ( 4.84 sec) H2O-constr_1_ext.inp -0.215250233163E-04 OK ( 0.27 sec) H2O-restraint_1_ext.inp 0.302410439733E-02 OK ( 0.27 sec) nh3_4x6_ext.inp -0.448911308961E+00 OK ( 0.75 sec) nh3_r4x6_ext.inp -0.448319509376E+00 OK ( 0.76 sec) water_3_g3x3_ext.inp 0.385661810330E-02 OK ( 4.82 sec) water_3_rg3x3_ext.inp 0.113447756830E-02 OK ( 4.84 sec) H2OFe-5_75-3.inp -0.468442186412E+01 OK ( 3.30 sec) H2OFe-5_75-4.inp -0.463709905128E+01 OK ( 3.18 sec) H2OFe-5_75-5.inp -0.463709905128E+01 OK ( 3.31 sec) H2OFe-5_75-6.inp -0.484120270229E+01 OK ( 3.29 sec) H2OFe-5_75-7.inp -0.506501402353E+01 OK ( 3.19 sec) water_3_dist_2_restr.inp 0.705966204146E-03 OK ( 4.91 sec) interface.inp -0.582242994901E+00 OK ( 0.16 sec) interface-2.inp - OK ( 0.15 sec) mfi_geo.inp 0.1229559807 OK ( 1.58 sec) mfi_geo2.inp 0.0119785072 OK ( 2.82 sec) mfi_geo3.inp 0.0000039863 OK ( 3.84 sec) nh3_fixd_x.inp -0.551955955308E+00 OK ( 1.77 sec) nh3_fixd_xy.inp -0.558215902527E+00 OK ( 1.70 sec) nh3_fixd_y.inp -0.546765909699E+00 OK ( 1.79 sec) nh3_fixd_z.inp -0.558873806830E+00 OK ( 1.79 sec) argon_opt_cell.inp -0.1961397852 OK ( 24.45 sec) argon_opt_cell_ks.inp -0.1951755514 OK ( 18.83 sec) argon_opt_cell_md.inp 0.1617110873 OK ( 1.66 sec) Si_tersoff.inp -4.9278652447 OK ( 3.68 sec) nptf_ortho.inp -0.168009364820E+01 OK ( 1.37 sec) nptf_ortho_screen.inp -0.168087079778E+01 OK ( 1.41 sec) bonded-1.inp 0.163326996014E-02 OK ( 0.47 sec) bonded-2.inp -0.321706670827E+00 OK ( 0.48 sec) ch4legendre.inp 0.000337730329915 OK ( 0.01 sec) bonded-3.inp 0.168535489010E-02 OK ( 0.48 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/Fist/regtest-12 (47 of 183) done in 163.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-nmr-uks-1 (57 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-ot C2H4-init.inp -12.67942274233262 OK ( 1.84 sec) C2H4.inp -13.40449179372096 OK ( 9.97 sec) He2_ddapc_constraint.inp -5.12409717641057 OK ( 9.13 sec) He2_ddapc_constraint-2.inp -45.93920188851486 OK ( 9.06 sec) He2_ddapc_constraint-3.inp -6.83736408131788 OK ( 13.13 sec) He2_none.inp -5.14307655580282 OK ( 4.58 sec) He2_none_full_all.inp -5.14633419449011 OK ( 10.04 sec) He2_none_full_single.inp -5.14635296460526 OK ( 9.76 sec) He2_none_full_inverse.inp -5.14635321335060 OK ( 9.70 sec) He2_lumos.inp - OK ( 14.83 sec) H2O-geo-ot-evals.inp -16.79779859561381 OK ( 5.16 sec) H2O-geo-ot-mols.inp -33.56384349082015 OK ( 10.68 sec) H2O-geo-ot-pdos.inp -17.11010057083325 OK ( 19.52 sec) H2O-geo-pdos.inp -17.11090886162135 OK ( 19.50 sec) H2O-geo-pdos_comp.inp -17.11090886166301 OK ( 21.70 sec) H2O-geo-ot-pdos-lumo-comp.inp -17.11010057083333 OK ( 21.26 sec) H2O-geo-pdos_comp_list.inp -17.11090886166301 OK ( 21.24 sec) H2O-geo-ot-lumo-all.inp -17.08951226957500 OK ( 14.05 sec) sic_ddapc_rt.inp -13.49756230183589 OK ( 5.16 sec) He2_ddapc_constraint-4.inp -5.11306984458344 OK ( 9.08 sec) H2-BECKE-MD.inp -1.22343353229853 OK ( 70.61 sec) H2-diffBECKE-ET_coupling.inp -1.242579463115983 OK ( 32.75 sec) sic_energy.inp -16.68885651350375 OK ( 2.60 sec) C2H4-elf.inp -13.40989428665441 OK ( 7.94 sec) He_a_xyz.inp -2.79892971636464 OK ( 0.58 sec) He_a_xz.inp -2.79892418663782 OK ( 0.59 sec) He_a_yz.inp -2.79892418663782 OK ( 0.58 sec) He_a_xy.inp -2.79892418663782 OK ( 0.56 sec) He_a_x.inp -2.79892988624903 OK ( 0.61 sec) He_a_y.inp -2.79892988624903 OK ( 0.66 sec) He_a_z.inp -2.79892988624903 OK ( 0.64 sec) H2O-geo-dos-1.inp -17.11090886164505 OK ( 18.96 sec) H2O-geo-dos-2.inp -17.11090886164505 OK ( 18.74 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-ot (36 of 183) done in 409.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-gapw (58 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/ATOM/regtest-pseudo C-HF-q4.inp 7.4541227595 OK ( 48.70 sec) C-HF-q4-semi.inp 7.4532331399 OK ( 19.83 sec) C-rsPBE-q4-semi.inp 7.3738759180 OK ( 22.41 sec) C-rsPBE-q4-num.inp 7.3738759515 OK ( 12.35 sec) C-rsPBE-q4-num-herm.inp 7.3738759276 OK ( 9.46 sec) H-B3LYP-q1.inp 2.5428629884 OK ( 40.54 sec) O-B97-q6.inp 30.4819187605 OK ( 38.92 sec) O-PBE0-q6.inp 2055.4451183245 OK ( 91.80 sec) O_KG.inp 0.9385716529E-01 OK ( 0.14 sec) C_nlcc_1.inp -6.841350380260 OK ( 0.18 sec) C_nlcc_2.inp -6.886838336582 OK ( 0.93 sec) C_nlcc_3.inp 21.5262169274 OK ( 21.93 sec) C_nlcc_4.inp 1463.9093962978 OK ( 116.11 sec) upf1.inp -5.352864657647 OK ( 1.02 sec) upf2.inp -5.363886120382 OK ( 0.83 sec) ecp1.inp -5.362932801635 OK ( 0.15 sec) ecp2.inp -5.362932801635 OK ( 0.16 sec) ecp3.inp -14.882766372377 OK ( 0.19 sec) C_basis1.inp -37.747721651890 OK ( 0.45 sec) C_basis2.inp -37.728835366125 OK ( 0.08 sec) C_basis3.inp -13.923782735900 OK ( 0.49 sec) C_grb.inp -5.360945665362 OK ( 1.27 sec) Li_NLCC.inp 0.5527955347 OK ( 5.23 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/ATOM/regtest-pseudo (32 of 183) done in 443.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-nmr-6 (59 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/DFTB/regtest-scc-2 base1.inp -4.08611632954555 OK ( 1.74 sec) base2.inp -4.08611630192434 OK ( 8.59 sec) base3.inp -4.08519715577319 OK ( 13.65 sec) str1.inp -4.08612900850098 OK ( 37.25 sec) str2.inp -32.67544573650540 OK ( 199.89 sec) str3.inp -4.08521550626912 OK ( 183.70 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/DFTB/regtest-scc-2 (34 of 183) done in 448.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-ot-1 (60 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-cdft-diag He2-energy-diag.inp -4.892580810846818 OK ( 8.95 sec) He2-cdft-diag-1.inp -4.526329437291813 OK ( 11.43 sec) He2-cdft-diag-2.inp -4.526329530761159 OK ( 11.50 sec) He2-mixed-cdft-diag-1.inp 444.493157682007 OK ( 4.27 sec) He2-mixed-cdft-diag-2.inp 0.120864933552 OK ( 4.04 sec) He2-mixed-cdft-diag-3.inp 444.493471275985 OK ( 4.08 sec) He2-mixed-cdft-diag-5.inp 444.493471275985 OK ( 4.35 sec) He2-mixed-cdft-diag-6.inp 34.273313989932 OK ( 4.30 sec) He2-mixed-cdft-diag-7.inp 535.869873289156 OK ( 4.31 sec) He2-cdft-alphabeta-diag-1.inp -3.044689112638721 OK ( 9.99 sec) He2-cdft-alphabeta-diag-2.inp -3.044689417788770 OK ( 9.88 sec) He2-mixed-cdft-alphabeta-diag-1.inp 5.100790094751 OK ( 4.43 sec) He2-cdft-alphabeta-diag-md-1.inp -4.092821224519835 OK ( 76.33 sec) He2-cdft-alphabeta-diag-md-2.inp -4.332289335492495 OK ( 67.59 sec) He2-cdft-alphabeta-diag-md-3.inp -3.818257075432380 OK ( 93.51 sec) He2-cdft-alphabeta-diag-md-4.inp -4.044764550179925 OK ( 84.74 sec) He2-cdft-alphabeta-diag-3.inp -4.416814537401493 OK ( 44.27 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-cdft-diag (8 of 183) done in 456.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/SE/regtest-2-2 (61 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/Fist/regtest-7-1 uo2_shell_nve.inp -0.118520798627E+03 OK ( 7.84 sec) uo2_shell_nve_r.inp -0.118527186788E+03 OK ( 8.00 sec) uo2_shell_nvt.inp -0.118491617892E+03 OK ( 8.01 sec) uo2_shell_nvt_res.inp -0.118452233677E+03 OK ( 11.64 sec) uo2_shell_nvt_res_2.inp -0.118456366184E+03 OK ( 11.79 sec) uo2_shell_npti_b.inp -0.118474601750E+03 OK ( 8.40 sec) uo2_shell_npti.inp -0.118479980258E+03 OK ( 8.51 sec) uo2_shell_npt300.inp -0.118480543474E+03 OK ( 8.63 sec) uo2_shell_npt_msd.inp -0.118500766505E+03 OK ( 0.21 sec) uo2_nvt-1.inp -0.148187064345E+02 OK ( 0.72 sec) uo2_nvt.inp -0.148123953364E+02 OK ( 0.73 sec) uo2_nvt_0.inp -0.400382176035E+00 OK ( 3.76 sec) uo2_nvt_1.inp -0.709095213213E+01 OK ( 0.43 sec) uo2_nvt_2.inp -0.708697516574E+01 OK ( 3.71 sec) uo2_nvt_3.inp -0.707933127356E+01 OK ( 3.78 sec) uo2_nvt_4.inp -0.708325654905E+01 OK ( 3.91 sec) uo2_shell_nvt_shnose.inp -0.118490839488E+03 OK ( 8.16 sec) uo2_shell_nvt_shnose_r.inp -0.118456979583E+03 OK ( 8.00 sec) uo2_shell_nvt_shnose_b.inp -0.118480159371E+03 OK ( 8.26 sec) uo2_shell_nvt_shnose_c.inp -0.118482609833E+03 OK ( 8.37 sec) uo2_shell_nvt_shnosemass.inp -0.118480159371E+03 OK ( 8.27 sec) uo2_shell_nvt_shnosemass_r.inp -0.118439337147E+03 OK ( 8.26 sec) uo2_shell_nve_shnose.inp -0.118486599707E+03 OK ( 13.74 sec) uo2_shell_nvt_tkind.inp -0.118491617892E+03 OK ( 7.84 sec) uo2_shell_nvt_tkind_1.inp -0.118491617892E+03 OK ( 7.87 sec) uo2_shell_nvt_shCSVR.inp -0.118475372005E+03 OK ( 7.91 sec) uo2_shell_nvt_shCSVR_NOSE.inp -0.118490839488E+03 OK ( 8.13 sec) uo2_shell_nvt_shCSVR_R.inp -0.118434129293E+03 OK ( 7.99 sec) uo2_shell_npe_1.inp -0.118520483143E+03 OK ( 8.34 sec) uo2_shell_npe_2.inp -0.118483192177E+03 OK ( 8.83 sec) uo2_shell_npe_2res.inp -0.118447611436E+03 OK ( 8.59 sec) uo2_shell_npe_3.inp -0.118512674801E+03 OK ( 8.79 sec) uo2_shell_npe_4.inp -0.118512945670E+03 OK ( 8.77 sec) uo2_shell_npe_5.inp -0.118481755547E+03 OK ( 8.83 sec) uo2_shell_npe_6.inp -0.118483273824E+03 OK ( 8.64 sec) uo2_shell_nve_vdt.inp -0.118528714746E+03 OK ( 19.28 sec) uo2_shell_nve_vdt_r.inp -0.118525319398E+03 OK ( 19.24 sec) uo2_shell_npt_vdt.inp -0.118264970082E+03 OK ( 20.49 sec) uo2_shell_npt_vdt_2.inp -0.117998080269E+03 OK ( 20.80 sec) uo2_shell_nve_dsc.inp -0.117674397581E+03 OK ( 16.47 sec) uo2_shell_npt_dsc.inp -0.118068236454E+03 OK ( 38.74 sec) uo2_shell_nve_zbl.inp -0.118482304333E+03 OK ( 14.21 sec) uo2_shell_nve_cascade.inp -0.118497693908E+03 OK ( 14.41 sec) UO2-4x4x4-core-forces.inp 0.000000 OK ( 2.86 sec) UO2-4x4x4-core-shell-debug.inp 0.0000137132 OK ( 5.66 sec) UO2-4x4x4-shell-forces.inp 0.000000 OK ( 2.79 sec) UO2-4x4x4-autofit.inp -948.240950200039151 OK ( 2.99 sec) UO2-2x2x2-conn_user.inp 1 OK ( 0.71 sec) UO2-2x2x2-conn_user_nvt.inp -0.774510363915E+02 OK ( 1.03 sec) UO2-2x2x2-coord-0.inp -77.461096471996385 OK ( 0.68 sec) UO2-2x2x2-coord-1.inp -77.461096471996385 OK ( 0.70 sec) UO2-2x2x2-coord-2.inp -77.461096471996385 OK ( 0.69 sec) UO2-2x2x2-coord-3.inp -77.461096471996385 OK ( 0.69 sec) UO2-2x2x2-coord-scaled-1.inp -77.461096482420359 OK ( 0.69 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/Fist/regtest-7-1 (27 of 183) done in 457.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-gapw-1 (62 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/Pimd/regtest-1 h2o_pint_fist_nose.inp 1.0721132870718056E-002 OK ( 0.26 sec) h2o_pint_fist_nose_restart.inp 1.0723685835629521E-002 OK ( 0.61 sec) h2o_pint_qs_nve.inp -17.137404051108646 OK ( 50.66 sec) h2o_pint_qs_nose.inp -17.129537082523921 OK ( 51.22 sec) h2o_pint_qs_nose_restart.inp -17.129536882845024 OK ( 49.06 sec) h2o_pint_exact_harm.inp 2.8542777100474888E-003 OK ( 0.33 sec) h2o_pint_rpmd.inp 1.1503487725277883E-002 OK ( 0.34 sec) h2o_pint_constraints_nose.inp 9.7527488124538198E-003 OK ( 0.34 sec) h2o_pint_constraints_exact.inp 2.8127812079331727E-003 OK ( 0.33 sec) he32_only.inp -2.1415575929544158E-005 OK ( 60.68 sec) he32_only_restart.inp -1.4377236656991888E-005 OK ( 58.39 sec) water-in-helium.inp 1.0717546824070656E-003 OK ( 60.45 sec) water-in-helium-restart.inp 1.0716120146125484E-003 OK ( 57.75 sec) water-in-helium-lastforce.inp 1.0708166830830854E-003 OK ( 56.31 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/Pimd/regtest-1 (16 of 183) done in 490.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-pao-4 (63 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-slab hbn3_1h2o_ff.inp 7.74956799 OK ( 100.80 sec) hbn3_1h2o_ff_pyz.inp 29.86872919 OK ( 99.66 sec) hbn3_1h2o_dipcor_ff.inp 13.98684707 OK ( 100.71 sec) hbn3_1h2o_dipcor_ff_pyz.inp 31.32520255 OK ( 101.53 sec) hbn3_1h2o_ff_pyz_2dps.inp 30.03289242 OK ( 91.07 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-slab (31 of 183) done in 497.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-kind (64 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-pao-1 H2_ref.inp -1.160920966911982 OK ( 5.13 sec) H2_pao_exp.inp -1.160920889690757 OK ( 22.61 sec) H2_pao_fock.inp -1.160920879099519 OK ( 21.02 sec) H2_pao_rotinv.inp -1.160920882471555 OK ( 11.41 sec) H2_pao_gth.inp -1.160920853943464 OK ( 16.00 sec) H2_pao_MD.inp -0.116085622093E+01 OK ( 19.15 sec) H2_pao_exp_checkgrad.inp - OK ( 4.38 sec) H2_pao_fock_checkgrad.inp - OK ( 5.89 sec) H2_pao_rotinv_checkgrad.inp - OK ( 4.85 sec) H2_pao_gth_checkgrad.inp - OK ( 9.13 sec) H2_pao_fock_checkforces.inp - OK ( 19.37 sec) H2_pao_rotinv_checkforces.inp - OK ( 18.34 sec) H2O_hybrid_ML.inp -17.187378917496545 OK ( 7.49 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-pao-1 (52 of 183) done in 171.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-polar (65 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp -3116.62376488247082 OK ( 5.79 sec) ZrF2-PM6.inp -986.05934590949653 OK ( 0.67 sec) Hg_cat.inp -17.60873200000000 OK ( 0.12 sec) Hg_dicat.inp 679.86329923655944 OK ( 0.03 sec) Hg_dicat2.inp 679.86329923655944 OK ( 0.04 sec) Hg_dicat3.inp 679.86329923655944 OK ( 0.04 sec) Fe2.inp -841.18110698087833 OK ( 0.20 sec) FeC.inp -545.05816363206441 OK ( 0.16 sec) FeH_1cat.inp -427.83088810217504 OK ( 0.19 sec) FeH_7cat.inp -144.32569270051394 OK ( 0.14 sec) FeH_8cat.inp -46.77363824958218 OK ( 0.18 sec) FeH_9cat.inp 11798.83943644446481 OK ( 0.04 sec) Pt-cis-2xpet3Cl2-si.inp -3116.33141968349400 OK ( 5.22 sec) Pt-cis-2xpet3Cl2-si-noc.inp -3116.62376488247082 OK ( 5.78 sec) CH3Cl2.inp -675.24590158166995 OK ( 1.59 sec) c2h5cl.inp -567.95662868872762 OK ( 12.78 sec) sio2.inp -655.26147156431955 OK ( 4.15 sec) stp1.inp -1789.84713338782490 OK ( 0.25 sec) stp2.inp -1866.80999960500321 OK ( 0.32 sec) stp3.inp -1830.57737362865646 OK ( 0.33 sec) stp4.inp -1855.59205973407438 OK ( 0.28 sec) stp6.inp -1789.84713338782490 OK ( 0.24 sec) scan_zn_1w_cp2k.inp -282.31129947389400 OK ( 2.35 sec) zn_1w_debug.inp -329.29454943708828 OK ( 11.83 sec) H2O-32.inp -10178.11028409520804 OK ( 15.73 sec) O2-UKS-MNDO-relax_multip.inp -641.59778113983714 OK ( 0.31 sec) 2h2o_disp1.inp -649.05174548613672 OK ( 0.21 sec) 2h2o_disp2.inp -649.05174548613672 OK ( 0.22 sec) 2h2o_disp3.inp -649.14047694571241 OK ( 0.47 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/SE/regtest-2-2 (61 of 183) done in 81.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/Fist/regtest-7-2 UO2-2x2x2-coord-scaled-2.inp -77.461096482420359 OK ( 0.68 sec) UO2-2x2x2-coord-scaled-3.inp -77.461096482420359 OK ( 0.69 sec) UO2-2x2x2-binary_restart-1.inp -77.451036391549238 OK ( 0.98 sec) UO2-2x2x2-binary_restart-2.inp -77.426819124310654 OK ( 0.99 sec) UO2-2x2x2-binary_restart-3.inp -77.401272663672458 OK ( 1.06 sec) UO2-2x2x2-binary_restart-4.inp -77.384190547742051 OK ( 1.06 sec) UO2-2x2x2-binary_restart-cs-1.inp -118.496049328333470 OK ( 1.40 sec) UO2-2x2x2-binary_restart-cs-2.inp -118.466826928839652 OK ( 1.45 sec) UO2-2x2x2-binary_restart-cs-3.inp -118.436664461699365 OK ( 1.48 sec) UO2-2x2x2-binary_restart-cs-4.inp -118.419916184934863 OK ( 1.47 sec) UO2-2x2x2-binary_restart-scaled-1.inp -77.451036422535893 OK ( 0.99 sec) UO2-2x2x2-binary_restart-scaled-2.inp -77.426818554410247 OK ( 1.00 sec) UO2-2x2x2-binary_restart-scaled-3.inp -77.401271299843870 OK ( 1.06 sec) UO2-2x2x2-binary_restart-scaled-4.inp -77.384189078997892 OK ( 1.08 sec) UO2-2x2x2-binary_restart-cs-scaled-1.inp -118.496049653055621 OK ( 1.36 sec) UO2-2x2x2-binary_restart-cs-scaled-2.inp -118.466826735735395 OK ( 1.36 sec) UO2-2x2x2-binary_restart-cs-scaled-3.inp -118.436663515106204 OK ( 1.62 sec) UO2-2x2x2-binary_restart-cs-scaled-4.inp -118.419914424522744 OK ( 1.43 sec) UO2-switch2binary_restart-1.inp -77.426302152735076 OK ( 1.26 sec) UO2-switch2binary_restart-2.inp -77.379440574248093 OK ( 1.25 sec) UO2-switch2binary_restart-3.inp -77.372160495540015 OK ( 1.23 sec) UO2-2x2x2-binary_restart-cs-5.inp -118.421184095763408 OK ( 1.58 sec) UO2-2x2x2-binary_restart-cs-6.inp -118.437600911559485 OK ( 1.38 sec) UO2-2x2x2-binary_restart-cs-7.inp -118.436969662520966 OK ( 1.81 sec) UO2-2x2x2-binary_restart-cs-8.inp -118.440297889293475 OK ( 2.02 sec) UO2-2x2x2-non-harm-cs.inp -118.471207246617155 OK ( 3.20 sec) UO2-2x2x2-genpot_units.inp -77.461096432231230 OK ( 1.82 sec) UO2-2x2x2-binary_restart-npt-nve-1.inp -77.447361627232709 OK ( 0.99 sec) UO2-2x2x2-binary_restart-npt-nve-2.inp -77.423550550309741 OK ( 1.25 sec) UO2-2x2x2-binary_restart-npt-nve-cs-1.inp -118.496676418722501 OK ( 1.44 sec) UO2-2x2x2-binary_restart-npt-nve-cs-2.inp -118.468200950219398 OK ( 1.65 sec) UO2-2x2x2-binary_restart-nve-npt-1.inp -77.451043466455232 OK ( 0.98 sec) UO2-2x2x2-binary_restart-nve-npt-2.inp -77.422933585101376 OK ( 1.25 sec) UO2-2x2x2-binary_restart-nve-npt-cs-1.inp -118.508379553618170 OK ( 1.29 sec) UO2-2x2x2-binary_restart-nve-npt-cs-2.inp -118.506726020460349 OK ( 1.74 sec) UO2-2x2x2-cascade-1.inp -77.223324647986914 OK ( 6.76 sec) UO2-2x2x2-nocs2cs-nve-1.inp -77.451043466455232 OK ( 0.96 sec) UO2-2x2x2-nocs2cs-nve-2.inp -118.461799043115150 OK ( 1.32 sec) UO2-2x2x2-nocs2cs-nve-3.inp -77.400354384089724 OK ( 0.97 sec) UO2-2x2x2-nocs2cs-nvt-1.inp -77.451036391549238 OK ( 1.00 sec) UO2-2x2x2-nocs2cs-nvt-2.inp -118.463066793266449 OK ( 1.36 sec) UO2-2x2x2-nocs2cs-nvt-3.inp -77.402157165972994 OK ( 1.07 sec) UO2-2x2x2-nocs2cs-npt-1.inp -77.447361627232709 OK ( 1.05 sec) UO2-2x2x2-nocs2cs-npt-2.inp -118.468476040377340 OK ( 1.36 sec) UO2-2x2x2-nocs2cs-npt-3.inp -77.400614122543786 OK ( 1.02 sec) UO2-2x2x2-nocs2cs-nvt2nve-1.inp -77.451036391549238 OK ( 1.00 sec) UO2-2x2x2-nocs2cs-nvt2nve-2.inp -118.463067373915095 OK ( 1.31 sec) UO2-2x2x2-nocs2cs-nvt2nve-3.inp -77.402162598499274 OK ( 1.00 sec) UO2-2x2x2-geo_opt-bfgs.inp -77.448416774070424 OK ( 1.66 sec) UO2-2x2x2-geo_opt-cg.inp -77.448416774067383 OK ( 0.92 sec) UO2-2x2x2-geo_opt-lbfgs.inp -77.448416774070907 OK ( 0.86 sec) UO2-2x2x2-cs-geo_opt-bfgs.inp -118.530158827844701 OK ( 5.28 sec) UO2-2x2x2-cs-geo_opt-cg.inp -118.530158827851466 OK ( 0.62 sec) UO2-2x2x2-cs-geo_opt-lbfgs.inp -118.530158827855189 OK ( 0.69 sec) UO2-4x4x4-fixd.inp -619.588154772225380 OK ( 2.22 sec) UO2-4x4x4-cs-fixd.inp 0.008410 OK ( 3.11 sec) UO2-4x4x4-cs-fixd-restart.inp 0.017655 OK ( 3.14 sec) UO2-4x4x4-cs-fixd-nvt.inp 0.041076 OK ( 4.21 sec) UO2-4x4x4-cs-fixd-npt.inp 0.045987 OK ( 2.55 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/Fist/regtest-7-2 (56 of 183) done in 116.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/Fist/regtest-5 (66 of 183) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-nmr-1 (67 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-gpw-2-3 hcn_ts.inp -0.5846764182 OK ( 16.78 sec) hcn_ts_r.inp 0.0841824088 OK ( 16.59 sec) hcn_ts_kdimer.inp -0.0006648450 OK ( 14.98 sec) hcn_ts_fix_e.inp -0.0641025125 OK ( 34.39 sec) hcn_ts_fix_x.inp 1.2200000000 OK ( 34.08 sec) hcn_ts_fix_y.inp -0.0003000000 OK ( 33.97 sec) hcn_ts_fix_z.inp 0.0000000000 OK ( 34.07 sec) hcn_md.inp -16.50121471893106 OK ( 17.56 sec) hcn_meta_coord.inp -16.65113632018293 OK ( 20.31 sec) hcn_meta_chaincoord.inp -16.64019903523846 OK ( 20.39 sec) hcn_meta_chaincoord_kind.inp -16.64019903523846 OK ( 20.41 sec) H2O_meta_pop.inp -17.15519747482720 OK ( 21.36 sec) H2O_meta_langevin.inp -17.16840570865733 OK ( 27.30 sec) Au13ico_mtd.inp -433.32355790139843 OK ( 80.51 sec) Au12_rmsd_AB_mtd.inp -397.79481882165072 OK ( 56.87 sec) Au12_rmsd_A_mtd.inp -397.77606915974627 OK ( 56.30 sec) H2O-tpss_lsd.inp -34.34058398102032 OK ( 42.46 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-gpw-2-3 (24 of 183) done in 556.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-ot-2 (68 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-ls-rtp H2O-ls-emd.inp -17.08906866055448 OK ( 14.83 sec) H2O-ls-emd-ewindow.inp 0.05293807927656 OK ( 10.13 sec) H2O-ls-emd-ngs.inp -17.02550719537104 OK ( 5.57 sec) H2O-ls-rtp-bch.inp -17.08907706661389 OK ( 6.35 sec) H2O-ls-rtp.inp -17.08907732640687 OK ( 9.94 sec) H2O-ls-rtp-scf-restart.inp -17.08907732640687 OK ( 2.75 sec) H2O-ls-emd-scf-restart.inp -17.08906866055448 OK ( 3.93 sec) H2O-ls-emd-mcweeny.inp -17.08906866055448 OK ( 12.61 sec) H2O-ls-emd-mcweeny-rt-restart.inp -17.08905987336012 OK ( 4.18 sec) emd-KG.inp -18.11820168793887 OK ( 8.63 sec) H2plus-ls-rtp.inp -0.52809706445746 OK ( 6.07 sec) H2plus-ls-rtp2.inp -0.53624161700164 OK ( 6.12 sec) H2O-ls-emd-mixing.inp -17.08894042535872 OK ( 23.92 sec) Ar_mixed_aa_planar-rtp-osc-field.inp -21.07372556817138 OK ( 289.25 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-ls-rtp (40 of 183) done in 411.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-almo-1 (69 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QMMM/SE/regtest water_3.inp -0.127773471727E+02 OK ( 0.71 sec) mol.inp -0.713831957463E+02 OK ( 42.58 sec) h2_dbg_0.inp -0.752127006152E-02 OK ( 0.45 sec) h2_dbg_1.inp 0.744910443617E-01 OK ( 0.44 sec) h2_dbg_-2_2.inp -316.51427641772011 OK ( 0.06 sec) h2_dbg_-2.inp -14.74473538369448 OK ( 0.07 sec) water_3_fdbg.inp -348.94150458005089 OK ( 1.87 sec) water_3_fdbg_inv.inp -352.12828908277044 OK ( 1.96 sec) water_3_full.inp -12.8190719912 OK ( 1.09 sec) water_3_full_num.inp -12.8190719693 OK ( 1.08 sec) water_3_NOwalls.inp -0.127907027267E+02 OK ( 5.68 sec) water_3_walls.inp -0.127764135533E+02 OK ( 5.54 sec) water_3_walls_q.inp -0.127866977452E+02 OK ( 5.73 sec) zwitt.inp -0.336338875788E+02 OK ( 5.36 sec) mol_CSVR_gen1.inp -0.376904929147E+02 OK ( 15.47 sec) mol_CSVR_gen2.inp -0.376750907406E+02 OK ( 15.58 sec) mol_CSVR_gen3.inp -0.377007451987E+02 OK ( 15.80 sec) mol_sph_cut.inp -0.707096968263E+02 OK ( 20.22 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QMMM/SE/regtest (55 of 183) done in 147.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/Fist/regtest-1-4 (70 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-debug-1 h2o_dipole.inp 0.908927636669E+00 OK ( 49.94 sec) h2o_polar.inp 0.164538039001E+02 OK ( 66.38 sec) h2o_pdip.inp 0.961018561809E+00 OK ( 34.54 sec) h2o_periodic.inp 0.139741440657E+02 OK ( 43.38 sec) h2o_gga.inp 0.163373158129E+02 OK ( 171.21 sec) h2o_gapw.inp 0.163123128994E+02 OK ( 203.70 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-debug-1 (7 of 183) done in 573.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/SE/regtest-3-4 (71 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-xc 1He_PBE.inp -2.892132544940 OK ( 0.03 sec) 1He_PBEsol.inp -2.857059742372 OK ( 0.03 sec) 1He_PBE0.inp -2.894541926125 OK ( 0.03 sec) 1He_PBEsol0.inp -2.870771313275 OK ( 0.03 sec) 3He_PBE.inp -1.898978064584 OK ( 0.03 sec) 3He_PBEsol.inp -1.865368393941 OK ( 0.02 sec) 3He_PBE0.inp -1.898189558770 OK ( 0.02 sec) 3He_PBEsol0.inp -1.874085008704 OK ( 0.03 sec) 1Ne_PBE.inp -128.831202892088 OK ( 0.03 sec) 1Ne_PBEsol.inp -128.492082107564 OK ( 0.03 sec) 1Ne_PBE0.inp -128.836041444428 OK ( 0.04 sec) 1Ne_PBEsol0.inp -128.596981446280 OK ( 0.04 sec) 1H2_PBE.inp -1.15888443194966 OK ( 75.54 sec) 3H2_PBE.inp -0.79527067237464 OK ( 127.00 sec) 1H2_PBEsol.inp -1.14060061541861 OK ( 75.81 sec) 3H2_PBEsol.inp -0.77570074529717 OK ( 126.76 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-xc (42 of 183) done in 413.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-sccs-2 (72 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QMMM/QS/regtest-1 Ar-qmmm.inp -5.23877205270776 OK ( 1.03 sec) H2O-qmmm-gauss-1.inp -16.70851092183910 OK ( 20.57 sec) H2O-qmmm-gauss-2.inp -16.86188849951898 OK ( 2.77 sec) H2O-qmmm-gauss-3.inp -16.83342020737358 OK ( 3.67 sec) H2O-qmmm-gauss-4.inp -16.8201504947 OK ( 7.79 sec) H2O-qmmm-gauss-5.inp -16.86188849951898 OK ( 2.89 sec) H2O-qmmm-gauss-6.inp -16.78375982392697 OK ( 2.78 sec) H2O-qmmm-gauss-7.inp -16.89896479547880 OK ( 2.71 sec) H2O-qmmm-gauss-8.inp -16.87501328402680 OK ( 2.68 sec) H2O-qmmm-gauss-9.inp -16.69361998788067 OK ( 2.19 sec) H2O-qmmm-gauss-10.inp -16.76034008277381 OK ( 1.95 sec) H2O-qmmm-gauss-11.inp -16.5977721447 OK ( 4.22 sec) H2O-qmmm-gauss-12.inp -16.85836829399453 OK ( 2.74 sec) H2O-qmmm-gauss-13.inp -16.67363982385438 OK ( 7.36 sec) H2O-qmmm-none-1.inp -16.8984814277 OK ( 5.28 sec) H2O-qmmm-gauss-14.inp -17.1808434448 OK ( 13.71 sec) H2O-qmmm-gauss-15.inp -17.1591059585 OK ( 2.93 sec) H2O-qmmm-gauss-16.inp -17.1808130385 OK ( 5.91 sec) H2O-qmmm-gauss-17.inp -17.1808263887 OK ( 5.81 sec) H2O-qmmm-gauss-18.inp -17.4328106395 OK ( 9.91 sec) H2O-qmmm-gauss-19.inp -17.4328106395 OK ( 9.74 sec) H2O-qmmm-none-force-mixing-1.inp -33.47241414134169 OK ( 84.40 sec) H2O-qmmm-gauss-force-mixing-1.inp -50.19552620359778 OK ( 122.45 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QMMM/QS/regtest-1 (45 of 183) done in 335.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-dm-ls-scf-3 (73 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-plus_u H2O-rks-diag.inp 0.00810388133892 OK ( 10.71 sec) H2O-rks-otcg.inp 0.00810424612222 OK ( 12.14 sec) H2O-uks-diag.inp 0.00708260994890 OK ( 10.33 sec) H2O-uks-otcg.inp 0.00708256762740 OK ( 15.49 sec) H2O-rks-diag-mulliken.inp 0.04016461184287 OK ( 10.55 sec) H2O-rks-otcg-mulliken.inp 0.04016161499730 OK ( 13.84 sec) H2O-uks-diag-mulliken.inp 0.04340477284229 OK ( 11.06 sec) H2O-uks-otcg-mulliken.inp 0.04340807278387 OK ( 13.58 sec) H2O-rks-diag-lowdin.inp 0.03063888608549 OK ( 4.23 sec) H2O-rks-otcg-lowdin.inp 0.03063889566710 OK ( 0.79 sec) H2O-uks-diag-lowdin.inp 0.03279091877786 OK ( 6.06 sec) H2O-uks-otcg-lowdin.inp 0.03279099850765 OK ( 6.02 sec) H2O-rks-u_ramping.inp 0.04016157927227 OK ( 29.05 sec) H2O-uks-u_ramping.inp 0.04016672581975 OK ( 48.70 sec) H2O-rks-u_ramping_reset.inp 0.04016030390247 OK ( 38.82 sec) H2O-uks-u_ramping_reset.inp 0.04016518529362 OK ( 65.08 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-plus_u (49 of 183) done in 303.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-hole-funct (74 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-rtp-3 wfn_mix_0.inp -17.19408422718460 OK ( 17.01 sec) wfn_mix_1.inp -16.04727317022526 OK ( 4.18 sec) wfn_mix_2.inp -17.19408422718461 OK ( 32.41 sec) wfn_mix_loc-0.inp -17.18852591875699 OK ( 16.69 sec) wfn_mix_loc-1.inp -16.86459883779016 OK ( 17.81 sec) wfn_mix_loc_mark-0.inp -17.18852591875699 OK ( 16.53 sec) wfn_mix_loc_mark-1.inp -16.75084004876516 OK ( 12.01 sec) H2O_excit_emd.inp -0.166780672968E+02 OK ( 24.68 sec) H2O-delta-01.inp -16.81088193411192 OK ( 100.04 sec) H2O-delta-02.inp -17.17819891050783 OK ( 48.42 sec) H2O-delta-03.inp -16.81088185881392 OK ( 96.35 sec) H2O-delta-04.inp -17.17819854564469 OK ( 46.31 sec) H2O_rtp_dbcsr_gemm.inp -0.171661642587E+02 OK ( 24.89 sec) H2O_added_mos_emd.inp -17.16616425765394 OK ( 21.48 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-rtp-3 (38 of 183) done in 485.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/MC/regtest (75 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-nmr-uks-1 O2-UKS-NMR-1.inp 0.681314E+03 OK ( 14.93 sec) O2-UKS-NMR-2.inp 0.681793E+03 OK ( 15.44 sec) O2-UKS-NMR-3.inp 0.681173E+03 OK ( 15.19 sec) O2-UKS-NMR-4.inp 0.714205E+03 OK ( 9.58 sec) O2-UKS-NMR-5.inp 0.681793E+03 OK ( 14.94 sec) O2-UKS-NMR-6.inp 0.681793E+03 OK ( 15.60 sec) O2-UKS-NMR-7.inp 0.681055E+03 OK ( 15.70 sec) O2-UKS-NMR-8.inp 0.681793E+03 OK ( 15.60 sec) O2-UKS-NMR-9.inp 0.681173E+03 OK ( 15.12 sec) O2-UKS-NMR-10.inp 0.681055E+03 OK ( 15.22 sec) O2-UKS-NMR-11.inp 0.681793E+03 OK ( 15.83 sec) O2-UKS-NMR-12.inp 0.680232E+03 OK ( 16.06 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-nmr-uks-1 (57 of 183) done in 184.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/SE/regtest-3-2 (76 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-nmr-6 ch4-gapw-1.inp 0.332896E+03 OK ( 5.94 sec) ch4-gapw-2.inp 0.333015E+03 OK ( 4.68 sec) ch4-gapw-3.inp 0.333051E+03 OK ( 5.96 sec) ch4-gapw-4.inp 0.333493E+03 OK ( 5.76 sec) ch4-gapw-5.inp 0.290901E+03 OK ( 7.00 sec) no-gapw-1.inp 0.243661E+04 OK ( 11.75 sec) no-gapw-2.inp 0.134947E+05 OK ( 9.08 sec) no-gapw-3.inp 0.135135E+05 OK ( 9.72 sec) no-gapw-4.inp 0.380134E+03 OK ( 11.49 sec) no-gapw-5.inp 0.163574E+05 OK ( 5.79 sec) ch4-gapw-1-distributed.inp 0.332896E+03 OK ( 6.09 sec) ch4-gapw-1-replicated.inp 0.332896E+03 OK ( 5.87 sec) no-gapw-1-distributed.inp 0.243668E+04 OK ( 12.66 sec) no-gapw-1-replicated.inp 0.243668E+04 OK ( 12.66 sec) w2_qmmm-1.inp 0.229358E+03 OK ( 5.79 sec) w2_qmmm-2.inp 0.230058E+03 OK ( 5.53 sec) w2_qmmm-3.inp 0.230140E+03 OK ( 4.97 sec) ch4-gapw-gpw-1.inp 0.163314E+03 OK ( 3.36 sec) no-gapw-gpw-1.inp 0.162123E+04 OK ( 3.79 sec) h2-gapw-1.inp 0.236339E+02 OK ( 1.36 sec) ch3m-gapw-1.inp 0.424976E+03 OK ( 15.20 sec) ch3p-gapw-1.inp 0.692084E+03 OK ( 14.63 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-nmr-6 (59 of 183) done in 178.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-bs (77 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-ps-implicit-2-1 H2O_periodic.inp -17.23756105673132 OK ( 222.35 sec) H2plus2_implicit_md.inp -0.480570779543834 OK ( 144.56 sec) Hplus_dbl_cstr_md.inp -0.240556884150052 OK ( 76.86 sec) H2O_dbl_cstr_otcg.inp -17.21985837788911 OK ( 86.70 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-ps-implicit-2-1 (37 of 183) done in 533.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-dft-filtermat (78 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-sccs-2 H2O_sccs_otdiis_cd5.inp -17.22654049549433 OK ( 72.15 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-sccs-2 (72 of 183) done in 73.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-nmr-4 (79 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-gpw-6-2 si8_noort_broy_wc_jacobi_all.inp 121.0552249490 OK ( 63.08 sec) si8_noort_broy_wc_jacobi_ene2.inp 46.9885698964 OK ( 62.47 sec) si8_noort_broy_wc_jacobi_ene1.inp 153.0248272538 OK ( 62.35 sec) si8_noort_broy_wc_direct_ene.inp 555.1772189153 OK ( 62.24 sec) si8_lsd_broy_stm.inp -30.92831595105481 OK ( 55.06 sec) si8_lsd_broy_wc_ene.inp 1440.4657846568 OK ( 46.23 sec) si8_lsd_broy_wc.inp 2032.3804977375 OK ( 47.47 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-gpw-6-2 (46 of 183) done in 403.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-gpw-7 (80 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp -17.23324626886946 OK ( 175.71 sec) H2O_mixed_periodic_planar.inp -17.23057683721552 OK ( 180.78 sec) H2O_spatial_rho_dep_dielec.inp -17.22446450192664 OK ( 103.62 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-ps-implicit-2-2 (44 of 183) done in 463.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/Fist/regtest-pol (81 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-ot-1 H2O.inp -17.13993294311398 OK ( 6.25 sec) H2O-print.inp -17.13993294311398 OK ( 12.80 sec) H2O-OT-1.inp -17.13993288675968 OK ( 6.44 sec) H2O-OT-2.inp -17.13993271133301 OK ( 5.52 sec) H2O-OT-3.inp -17.14010565288811 OK ( 20.26 sec) H2O-OT-4.inp -17.13983663795009 OK ( 3.04 sec) H2O-OT-5.inp -17.14028119979761 OK ( 1.60 sec) H2O-OT-6.inp -17.14023441029536 OK ( 9.76 sec) H2-1.inp -0.81434928939886 OK ( 12.93 sec) H2-2.inp -0.80551808334119 OK ( 9.99 sec) H2-3.inp -0.81893458480537 OK ( 12.61 sec) Ar-14.inp -20.95260103651541 OK ( 1.11 sec) Ar-15.inp -20.94915328744440 OK ( 1.61 sec) Ar-16.inp -20.95260103651541 OK ( 1.10 sec) Ar-17.inp -20.94915310647808 OK ( 1.18 sec) Ar-18.inp -20.95260103651541 OK ( 1.12 sec) Ar-19.inp -20.94915329488924 OK ( 1.37 sec) Ar-20.inp -20.95260103651541 OK ( 1.08 sec) Ar-21.inp -20.94915329581157 OK ( 1.27 sec) H2O-7.inp -16.61131961071499 OK ( 1.50 sec) H2O-8.inp -16.81098264028681 OK ( 4.66 sec) H2O-9.inp -16.81101028499616 OK ( 2.78 sec) H2O-10.inp -16.81101154767016 OK ( 3.12 sec) H2O-OT-ASPC-1.inp -17.13993294716181 OK ( 9.78 sec) H2O-OT-ASPC-2.inp -17.13994191007622 OK ( 9.07 sec) H2O-OT-ASPC-3.inp -17.13994199188305 OK ( 13.30 sec) H2O-OT-ASPC-4.inp -17.13994198373085 OK ( 12.34 sec) H2O-OT-ASPC-5.inp -17.13993068757215 OK ( 5.62 sec) H2O-OT-ASPC-6.inp -17.13941008471565 OK ( 5.90 sec) H2O-bs_input.inp -17.13993294311398 OK ( 6.36 sec) H2O-broyden-1.inp -17.16150836007281 OK ( 10.77 sec) H2O-broyden-2.inp -17.16049547859617 OK ( 9.10 sec) H2O-inverse_up.inp -17.14017488226970 OK ( 8.15 sec) H2O-magnetic.inp 0.00000000 OK ( 3.67 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-ot-1 (60 of 183) done in 231.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/Fist/regtest-6 (82 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-pao-4 H2_dist_0.7_pao.inp -1.162990066005037 OK ( 16.37 sec) H2_dist_0.9_pao.inp -1.153696829898630 OK ( 17.97 sec) H2_dist_1.2_pao.inp -1.105593015894109 OK ( 14.72 sec) H2_dist_0.9_GP.inp -1.153605590904383 OK ( 3.01 sec) H2_dist_0.9_NN.inp -1.153602373735275 OK ( 7.75 sec) H2_dist_0.9_LAZY.inp -1.153510619357179 OK ( 2.99 sec) H2_GP_pot_checkforces.inp - OK ( 24.86 sec) H2_GP_overlap_checkforces.inp - OK ( 22.14 sec) H2_GP_r12_checkforces.inp - OK ( 25.29 sec) H2_LAZY_checkforces.inp - OK ( 25.22 sec) H2_NN_r12_checkforces.inp - OK ( 26.99 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-pao-4 (63 of 183) done in 192.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/SE/regtest-2-1 (83 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-gpw-4 H2O-5.inp -17.14546535885578 OK ( 4.31 sec) H2O-6.inp -17.14603641576939 OK ( 1.62 sec) H2-geo-1.inp -0.58531808517519 OK ( 3.76 sec) H2-geo-2.inp -1.12365243716354 OK ( 13.07 sec) H2-geo-3.inp -1.12364549811055 OK ( 10.64 sec) H2-geo-4.inp -1.09108573590437 OK ( 30.54 sec) H2-geo-5.inp -1.15154865141102 OK ( 83.53 sec) Cu.inp -64.51883502592329 OK ( 5.46 sec) H2O-debug-1.inp -8.12084591824419 OK ( 12.23 sec) H2O-debug-2.inp -16.00183627256369 OK ( 4.69 sec) H2O-debug-3.inp -15.74262975087415 OK ( 2.63 sec) H2O-debug-4.inp -15.74262975087415 OK ( 2.85 sec) H2O-debug-5.inp -0.535129866059E+00 OK ( 28.13 sec) H2O-debug-6.inp -0.535125994114E+00 OK ( 54.75 sec) H2O-debug-7.inp -34.01122049553686 OK ( 48.20 sec) C2H4-meta.inp -14.34735860769279 OK ( 3.63 sec) test-pdb.inp -115.77996962493069 OK ( 17.74 sec) H2O+SC.inp - OK ( 7.80 sec) spin_restraint.inp -4.63868802466862 OK ( 9.14 sec) H2O-meta_g.inp -17.16168353864565 OK ( 24.33 sec) H2O-meta_hydro.inp -77.65379785725688 OK ( 25.52 sec) H2O-7.inp -17.14737299477587 OK ( 6.89 sec) H2O_wavelet_free.inp -16.59417144697732 OK ( 7.23 sec) H2O_wavelet_free2.inp -16.58217277102576 OK ( 7.45 sec) H2O_wavelet_XZ.inp -16.58705134777257 OK ( 5.97 sec) NO2-EFG-1.inp 0.2895206349772170E+00 OK ( 4.77 sec) H2O-8.inp -16.99998002341022 OK ( 4.12 sec) H2O-9.inp -17.16151288983608 OK ( 26.17 sec) H.inp -0.40345508311902 OK ( 4.59 sec) basis_none_1.inp -17.10569678703740 OK ( 47.02 sec) basis_none_2.inp -17.11076726662866 OK ( 34.69 sec) cell-1.inp -21.0495583581 OK ( 3.12 sec) cell-2.inp -21.0496558677 OK ( 2.69 sec) He3_multi_ddapc.inp -7.33496693719338 OK ( 4.83 sec) N.inp -9.66927782045850 OK ( 2.89 sec) N_notfixedMM.inp -9.66080047890003 OK ( 2.72 sec) h2o-otdiag.inp -17.09951347001708 OK ( 3.85 sec) h2o-diag.inp -16.10105776220369 OK ( 1.79 sec) h2o-diag-sub.inp -17.10796281400148 OK ( 4.68 sec) h2o-otdiag-lsd.inp -12.43939517292130 OK ( 4.28 sec) H2O-extpot.inp -17.140002715561579 OK ( 16.92 sec) H-extpot.inp 0.367583149161545 OK ( 4.91 sec) H2O-analytic_vee.inp -17.165089831978850 OK ( 22.27 sec) H2O-read_cube.inp -17.165069594465489 OK ( 15.29 sec) 2H2O_meta_welltemp.inp -34.16302155141433 OK ( 17.91 sec) ND3_meta_welltemp.inp -11.80921591725916 OK ( 7.53 sec) H2O-gapw.inp -17.13880431623735 OK ( 9.06 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-gpw-4 (22 of 183) done in 687.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/SE/regtest (84 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-pod hellium-pbe-3A.inp -5.07324596212970 OK ( 75.92 sec) hellium-pbe-4A.inp -4.96152027219958 OK ( 149.28 sec) hellium-pbe-5A.inp -4.96149931111476 OK ( 128.59 sec) ethylene-pbe-4A.inp -26.56120428551343 OK ( 88.99 sec) furane-pbe-4A.inp -80.83277822270711 OK ( 247.46 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-pod (6 of 183) done in 693.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-dm-ls-scf-1 (85 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/Fist/regtest-5 JAC.inp -0.123353543684E+03 OK ( 42.09 sec) JAC_us.inp -0.123302841454E+03 OK ( 42.87 sec) JAC_gen.inp -0.125331681881E+03 OK ( 42.33 sec) arginine.inp 0.109450724370E+00 OK ( 0.57 sec) arginine0.inp 0.115267385339E+00 OK ( 0.47 sec) arginine_crossC.inp 0.115267385339E+00 OK ( 0.51 sec) water_reord.inp 0.183700943310E-02 OK ( 4.75 sec) phenobenz.inp 0.218738848255E+00 OK ( 0.68 sec) liquid.inp -0.857747949868E+02 OK ( 3.42 sec) wat125.inp -0.201482786158E+01 OK ( 1.28 sec) wat125_Tanneal.inp 125.767 OK ( 1.33 sec) wat125_Tanneal_restart.inp 443.013 OK ( 1.22 sec) argon_GENPOT.inp -0.211229954170E+00 OK ( 1.13 sec) H2O-1-GENPOT.inp -0.170754712778E-03 OK ( 0.14 sec) H2O-1-GENPOT-2.inp -0.170754712778E-03 OK ( 0.13 sec) argon_GENPOT_fcc-ql.inp 0.737253314905E+00 OK ( 0.60 sec) H2OFe-5_75.inp -0.464085736111E+01 OK ( 2.92 sec) acn-2.inp - OK ( 1.17 sec) H2OFe-5_75-2.inp - OK ( 1.38 sec) I3.inp 0.130398739829E+02 OK ( 0.34 sec) water_tip4p.inp -0.111390529409E-01 OK ( 1.65 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/Fist/regtest-5 (66 of 183) done in 160.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-md-extrap (86 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-lvlshift c2h2-gpw-inverse.inp -12.47387109222236 OK ( 50.62 sec) c2h2-gpw-inverse.inp 0.261219 OK ( 50.37 sec) c2h2-gpw-off.inp -12.47387109222236 OK ( 50.48 sec) c2h2-gpw-off.inp 0.261219 OK ( 50.03 sec) c2h2-gpw-reduce.inp -12.47387109222236 OK ( 50.30 sec) c2h2-gpw-reduce.inp 0.261219 OK ( 51.10 sec) c2h2-gpw-restore.inp -12.47387109222237 OK ( 50.43 sec) c2h2-gpw-restore.inp 0.261219 OK ( 50.20 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-lvlshift (48 of 183) done in 408.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-ps-implicit-2-3 (87 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-nonortho graphite.inp -0.192814784412E+02 OK ( 3.58 sec) graphite2.inp -0.192700098697E+02 OK ( 4.47 sec) graphite3.inp -0.192814784412E+02 OK ( 3.63 sec) graphite-stm.inp - OK ( 45.95 sec) graphite-lumo.inp -15.517030 OK ( 9.01 sec) graph_b111.inp 2.15955388E+01 OK ( 77.72 sec) graph_b111_gapw.inp 1.70661153E+01 OK ( 162.12 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-nonortho (54 of 183) done in 310.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-gpw-2-2 (88 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-nmr-1 H2O-NMR-1.inp 0.605916E+02 OK ( 9.09 sec) H2O-NMR-1_rst.inp 0.605916E+02 OK ( 8.96 sec) H2O-NMR-2.inp 0.605387E+02 OK ( 9.57 sec) H2O-NMR-3.inp 0.604205E+02 OK ( 9.22 sec) H2O-NMR-4.inp 0.751661E+02 OK ( 12.58 sec) H2O-NMR-5.inp 0.605387E+02 OK ( 9.71 sec) H2O-NMR-6.inp 0.605387E+02 OK ( 9.64 sec) H2O-NMR-7.inp 0.605916E+02 OK ( 9.42 sec) H2O-NMR-8.inp 0.605387E+02 OK ( 9.46 sec) H2O-NMR-9.inp 0.604205E+02 OK ( 9.05 sec) H2O-NMR-10.inp 0.605916E+02 OK ( 9.21 sec) H2O-NMR-11.inp 0.605387E+02 OK ( 9.34 sec) H2O-NMR-12.inp 0.606583E+02 OK ( 9.49 sec) H2O-NMR-1-postene.inp 0.605916E+02 OK ( 9.22 sec) H2O-NMR-1-postgeo.inp 0.641761E+02 OK ( 33.81 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-nmr-1 (67 of 183) done in 174.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-epr-1 (89 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/SE/regtest-2-1 H2O-MNDO.inp -351.41062851273358 OK ( 0.06 sec) c2h4.inp -311.78373390456750 OK ( 0.07 sec) ch2o.inp -475.58698781898659 OK ( 0.11 sec) ch4.inp -180.05471494670991 OK ( 0.06 sec) ch4-restart.inp -180.05471494670991 OK ( 0.04 sec) h2o.inp -348.56201315271994 OK ( 0.22 sec) h2o_lsd.inp -348.56201315083575 OK ( 0.34 sec) h2op.inp -325.35457974557693 OK ( 0.10 sec) hcn.inp -346.49686119222815 OK ( 0.07 sec) hf.inp -499.98506659307861 OK ( 0.23 sec) nh4.inp -256.98965446201589 OK ( 0.13 sec) st.inp -2068.33296097919265 OK ( 1.19 sec) ch4-ot.inp -180.05385433112997 OK ( 0.29 sec) h2o_lsd-ot.inp -348.56201309940326 OK ( 5.85 sec) O-ROKS.inp -316.09951999999998 OK ( 0.03 sec) O2-ROKS.inp -641.56947944509795 OK ( 0.37 sec) NO2-ROKS.inp -746.41195758854099 OK ( 0.32 sec) hf_z.inp -499.28113628477752 OK ( 0.28 sec) h2o_meta.inp -0.127588615393E+02 OK ( 3.06 sec) H2O-PDDG.inp -327.87747718063764 OK ( 0.06 sec) b2h6_pm6.inp -191.26932146375435 OK ( 0.26 sec) ch2o_pm6.inp -440.23051289700720 OK ( 0.22 sec) hcn_pm6.inp -314.52868313880822 OK ( 0.21 sec) md.inp -233.396761017508197 OK ( 10.44 sec) O2-ROKS-PM6.inp -580.14588779285600 OK ( 0.41 sec) hcl.inp -279.22122951626676 OK ( 3.66 sec) hcl_ot.inp -279.22471953347133 OK ( 11.13 sec) hcl_z.inp -279.21403016786417 OK ( 3.51 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/SE/regtest-2-1 (83 of 183) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/Fist/regtest-4 (90 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/SE/regtest-3-4 SiO2_lr_quad.inp -80.527386668953568 OK ( 20.79 sec) Al2O3.inp -202.455703790513326 OK ( 16.87 sec) gly_noangvel.inp -0.496541901720E+02 OK ( 4.63 sec) Co_complex.inp -134.129933981348586 OK ( 4.29 sec) N3_rp_md.inp -270.165560049588862 OK ( 38.37 sec) N3_dp_md.inp -270.165693708851222 OK ( 38.26 sec) N3_rp_dp_md.inp -270.165612978410820 OK ( 38.07 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/SE/regtest-3-4 (71 of 183) done in 165.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/Fist/regtest-3 (91 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-almo-md almo-md-full-scf.inp -136.705845206653748 OK ( 83.17 sec) almo-md-full-x-then-scf.inp -136.986095053499298 OK ( 113.58 sec) almo-md-no-aspc.inp -136.473484271103160 OK ( 42.42 sec) xalmo-scf-md.inp -136.705599282831770 OK ( 86.14 sec) almo-md.inp -136.622582483465919 OK ( 46.52 sec) almo-md-wannier.inp -136.473478972490227 OK ( 29.68 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-almo-md (51 of 183) done in 405.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/Fist/regtest-excl-R (92 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/SE/regtest H2O-MNDO.inp -351.41062851273358 OK ( 0.05 sec) c2h4.inp -311.78373390456750 OK ( 0.07 sec) ch2o.inp -475.58698781898693 OK ( 0.12 sec) ch4.inp -180.05471494670991 OK ( 0.06 sec) ch4-restart.inp -180.05471494670991 OK ( 0.04 sec) h2o.inp -348.56201315272028 OK ( 0.21 sec) h2o_lsd.inp -348.56201315083575 OK ( 0.33 sec) h2op.inp -325.35457974557693 OK ( 0.10 sec) hcn.inp -346.49686119222815 OK ( 0.07 sec) hf.inp -499.98506659307861 OK ( 0.24 sec) nh4.inp -256.98965446201555 OK ( 0.12 sec) st.inp -2068.33296097027232 OK ( 1.35 sec) ch4-ot.inp -180.05385433112997 OK ( 0.31 sec) h2o_lsd-ot.inp -348.56201309940315 OK ( 5.84 sec) O-ROKS.inp -316.09951999999998 OK ( 0.03 sec) O2-ROKS.inp -641.56947944509750 OK ( 0.35 sec) NO2-ROKS.inp -746.41195754911564 OK ( 0.36 sec) c2h4_rm1.inp -306.76506723639005 OK ( 0.07 sec) h2op_2.inp -329.25843417745318 OK ( 0.92 sec) h2po4.inp -2630.34613336803704 OK ( 4.98 sec) geom.inp -5484.98115383718232 OK ( 11.62 sec) b2h6_pm6.inp -191.26932146375515 OK ( 0.27 sec) ch2o_pm6.inp -440.23051289700976 OK ( 0.22 sec) hcn_pm6.inp -314.52868313880765 OK ( 0.22 sec) H2O-MNDOD.inp -351.41062850631897 OK ( 0.34 sec) hcl.inp -277.98253318495534 OK ( 0.08 sec) brcl.inp -421.70439235613435 OK ( 0.12 sec) sih_x.inp -96.26092844300443 OK ( 0.08 sec) sih_y.inp -96.26092844300443 OK ( 0.08 sec) tio.inp -349.24954119989440 OK ( 0.11 sec) tio_noheader.inp -349.24954119989440 OK ( 0.10 sec) H2O-MNDO-si.inp -351.41062850810073 OK ( 0.06 sec) H2O-MNDO-si-nc.inp -351.41062851273358 OK ( 0.06 sec) h2o_gks.inp -312.50238362395930 OK ( 0.07 sec) h2o_gks_p.inp -312.50255232277453 OK ( 1.89 sec) h2o_gks_e.inp -312.28506268669389 OK ( 2.48 sec) ice-ewald-mol.inp -2502.02061965270150 OK ( 2.49 sec) ice-ewald-nomol.inp -2502.02061965270150 OK ( 2.53 sec) ice-ewald-r_cut.inp -2502.01852258319104 OK ( 2.44 sec) dimer_atprop.inp -697.08211512091020 OK ( 1.21 sec) h2o_vib.inp 1922.908930 OK ( 4.42 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/SE/regtest (84 of 183) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QMMM/QS/regtest-3 (93 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-ot-2 N3-1.inp -29.59821176173586 OK ( 1.76 sec) N3-2.inp -29.65932125330171 OK ( 8.20 sec) N3-3.inp -29.49104040683838 OK ( 9.45 sec) N3-4.inp -29.21393266860813 OK ( 9.50 sec) N3-5.inp -29.50636857428917 OK ( 21.80 sec) N3-6.inp -29.47155900779448 OK ( 9.37 sec) N3-7.inp -29.34245996480895 OK ( 15.68 sec) N3-8.inp -27.49588880558348 OK ( 10.46 sec) N3-9.inp -29.51855134972950 OK ( 9.46 sec) N3-10.inp -29.76885496572596 OK ( 6.20 sec) H2O-sic-ad-1.inp -16.09479367270067 OK ( 2.74 sec) H2O-sic-ad-2.inp -16.19211475612120 OK ( 3.08 sec) H-1.inp -0.48747822927140 OK ( 0.97 sec) H-2.inp -0.48747588716604 OK ( 1.03 sec) H2O-1.inp -15.42239209734336 OK ( 0.95 sec) H2O.inp -17.16150637178210 OK ( 5.62 sec) H2O-dist-1.inp -34.28553811387584 OK ( 3.44 sec) H2O-dist-2.inp -34.28553811387584 OK ( 3.49 sec) H2O-dist-3.inp -34.28553811387584 OK ( 3.52 sec) H2O-dist-4.inp -34.28553811387584 OK ( 3.50 sec) H2O-dist-8.inp -33.47012389900127 OK ( 0.91 sec) H2_trip.inp -0.71619563505473 OK ( 2.74 sec) C-sic-1.inp -5.25260234791276 OK ( 5.25 sec) C-sic-2.inp -5.28420620593518 OK ( 3.48 sec) C_ot.inp -5.33746454516253 OK ( 1.95 sec) C_fermi.inp -5.34109284627944 OK ( 1.66 sec) Al_fermi.inp -8.17296838750617 OK ( 21.75 sec) H2O-plan-2.inp - OK ( 5.68 sec) H2O-plan-3.inp - OK ( 5.61 sec) H2O-broy.inp -15.92280592861548 OK ( 2.12 sec) H2O-dist-17.inp -33.47012389900127 OK ( 0.93 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-ot-2 (68 of 183) done in 195.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/Fist/regtest-excl-G (94 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/SE/regtest-3-2 H2_check.inp -0.037115662799135 OK ( 0.03 sec) O2.inp -23.350344185743445 OK ( 5.33 sec) H2O-3.inp -23.374149178307960 OK ( 9.86 sec) N3-rp_colvar.inp -270.215634431171225 OK ( 34.06 sec) Periclase.inp -44.998481897022430 OK ( 4.30 sec) Periclase_2.inp -42.823082247765797 OK ( 11.39 sec) H2O-MNDO-KDSOd.inp -351.37908064005404 OK ( 2.77 sec) LM-KSDO.inp -5270.28169316247568 OK ( 13.76 sec) LM-KSDO-D.inp -5270.37710158077516 OK ( 21.49 sec) SiO2.inp -2190.75485587864387 OK ( 28.45 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/SE/regtest-3-2 (76 of 183) done in 137.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/ATOM/regtest-2 (95 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-kind ch2o_1.inp -22.56644338703058 OK ( 3.54 sec) ch2o_2.inp -22.56644338703058 OK ( 3.48 sec) ch2o_3.inp -59.93603129436880 OK ( 3.53 sec) ch2o_4.inp -59.93603129436880 OK ( 3.47 sec) ch2o_5.inp -22.56644338703058 OK ( 3.55 sec) ch2o_6.inp -59.93603129436880 OK ( 3.60 sec) ch2o_7.inp -22.56644338703058 OK ( 3.62 sec) ch2o_8.inp -22.56644338703058 OK ( 3.54 sec) ch2o_9.inp -22.56644338703058 OK ( 3.48 sec) H2_upf.inp -1.13501863659432 OK ( 40.04 sec) H2O_upf.inp -17.11482896076580 OK ( 72.55 sec) CH2O_upf.inp -22.74201169790386 OK ( 105.13 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-kind (64 of 183) done in 255.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-lrigpw (96 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-rel h2o-1.inp -75.93975427735587 OK ( 30.44 sec) h2o-2.inp -75.93978939362583 OK ( 30.61 sec) h2o-3.inp -75.94409355480418 OK ( 107.36 sec) h2o-4.inp -75.95928404001658 OK ( 115.03 sec) h2o-5.inp -75.51398967242764 OK ( 102.55 sec) Hg_rel.inp -19596.66535605711761 OK ( 371.32 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-rel (28 of 183) done in 760.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-lrigpw-2 (97 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-polar h2o_LRraman.inp 0.00613 OK ( 2.19 sec) h2o_LRraman_loc.inp 0.00915 OK ( 62.25 sec) h2o_LRraman_noort.inp 0.02330 OK ( 10.72 sec) H2O_md_polar.inp 0.63549 OK ( 155.90 sec) xTB_LRraman.inp 0.00624 OK ( 0.28 sec) xTB_LRraman_loc.inp 0.00868 OK ( 0.26 sec) h2o_LRraman_LRI.inp 0.00426 OK ( 6.62 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-polar (65 of 183) done in 242.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-sym-3 (98 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/Fist/regtest-1-4 multipole_dip_qu.dbg_f.inp 0.045112539846754 OK ( 4.99 sec) multipole_dip_qu.dbg_f_real.inp 0.045112873818486 OK ( 27.07 sec) multipole_dip_qu.dbg_f_rec.inp -2.068221929106016 OK ( 10.81 sec) multipole_dipole.dbg_f.inp -0.386352316921446 OK ( 4.45 sec) multipole_dipole.dbg_f_real.inp -0.386351982869721 OK ( 1.87 sec) multipole_dipole.dbg_f_rec.inp -0.387546869345734 OK ( 8.24 sec) multipole_quadrupole.dbg_f.inp -0.964925621204285 OK ( 9.29 sec) multipole_quadrupole.dbg_f_real.inp -0.964925621217121 OK ( 24.94 sec) multipole_quadrupole.dbg_f_rec.inp -1.026475285621473 OK ( 18.00 sec) deca_ala_avg2.inp -0.104640393141E+01 OK ( 1.57 sec) deca_ala_noavg.inp -0.103615090453E+01 OK ( 0.84 sec) multipole_ch_dip.dbg_st.inp 0.0000000140 OK ( 6.05 sec) multipole_ch_dip_qu.dbg_st.inp 0.0000000363 OK ( 5.99 sec) multipole_ch_qu.dbg_st.inp 0.0000000514 OK ( 5.13 sec) multipole_charge.dbg_st.inp 0.0000000017 OK ( 0.79 sec) multipole_dip_qu.dbg_st.inp 0.0000000326 OK ( 5.96 sec) multipole_dipole.dbg_st.inp 0.0000000107 OK ( 5.94 sec) multipole_quadrupole.dbg_st.inp 0.0000000579 OK ( 10.79 sec) water_charge_no_array.inp -0.396436748361E-03 OK ( 2.17 sec) water_charge_array.inp -0.396436748361E-03 OK ( 2.15 sec) water_charge_no_array_ewald.inp -0.396497432807E-03 OK ( 1.23 sec) water_charge_array_ewald.inp -0.396497432807E-03 OK ( 1.24 sec) water_charge_no_array_pme.inp -0.396436685102E-03 OK ( 4.06 sec) water_charge_array_pme.inp -0.396436685102E-03 OK ( 3.89 sec) argon_atprop.inp -0.211229963864E+00 OK ( 1.62 sec) water_atprop_spme.inp 0.374760458659E-02 OK ( 4.01 sec) water_atprop_pme.inp 0.375555760821E-02 OK ( 18.28 sec) water_atprop_ewald.inp 0.375664704477E-02 OK ( 1.89 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/Fist/regtest-1-4 (70 of 183) done in 204.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-gpw-6-4 (99 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-gapw H2O-gapw-gth.inp -17.16034506414222 OK ( 4.53 sec) H2O-gapw-all.inp -75.88129901176887 OK ( 5.92 sec) H2O-gapw-all_localize.inp 7.0288209649 OK ( 1.68 sec) H2O-gapw-all_localize_crazy.inp 7.0288209644 OK ( 1.68 sec) H2O-gapw-all_loc_list.inp 6.9876037457 OK ( 1.72 sec) H2O-gapwxc-gth.inp -17.16421780562203 OK ( 12.93 sec) H2S-gapw.inp -11.26886317833752 OK ( 3.82 sec) HF_gapw_all_LB.inp -98.78814781393950 OK ( 5.58 sec) OF_gapw_all_lsd_LB.inp -174.10093735008499 OK ( 13.68 sec) H-gapw-all.inp -0.49303180665610 OK ( 2.40 sec) He2-all.inp -5.00398521082516 OK ( 2.93 sec) He2-all-md.inp -5.02915069972340 OK ( 17.18 sec) H2O-gapw-gth-pvh.inp -17.16034506414222 OK ( 4.57 sec) H2O-gapw-all_noortho.inp -75.88145710711665 OK ( 6.96 sec) H2O-gapw-all_localize_noortho.inp 7.0317611595 OK ( 1.94 sec) H2O-gapw-all_localize_crazy_noortho.inp 7.0317611684 OK ( 2.00 sec) Be_GAPW.inp -14.78558413889587 OK ( 1.97 sec) Na_atom.inp -154.80563563673681 OK ( 18.49 sec) h2o_dist.inp -17.10541211310300 OK ( 9.20 sec) H2S-gapw-gop.inp -11.25667348915550 OK ( 11.03 sec) H2S-gapw-ot.inp -11.03318649903083 OK ( 3.90 sec) H2S-gapw-gop-ot.inp -11.25777225793738 OK ( 11.38 sec) xrd.inp - OK ( 5.02 sec) HF_gapw_TPSS.inp -100.48458714813822 OK ( 183.39 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-gapw (58 of 183) done in 343.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/LIBTEST (100 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/Fist/regtest-4 acn.inp -0.188181595734E+00 OK ( 1.71 sec) nh3-meta-1.inp 0.110355972496E+00 OK ( 1.68 sec) nh3-meta-ref.inp - OK ( 0.47 sec) nh3-meta-ref2.inp - OK ( 0.15 sec) nh3-meta-2.inp 0.103662033913E+00 OK ( 1.65 sec) ethene_colv0.inp 0.646389310857E-02 OK ( 1.28 sec) ethene_colv1.inp 0.646562668092E-02 OK ( 1.29 sec) ethene_colv1_npt.inp 0.171895688846E-02 OK ( 1.35 sec) ethene_colv2.inp 0.176743868470E-01 OK ( 1.30 sec) ethene_colv2_npt.inp 0.392783972534E-02 OK ( 1.34 sec) H2O-32_SPME_fp.inp -0.573500908078E+00 OK ( 2.34 sec) H2O-restraint.inp 0.160734238008E-02 OK ( 0.12 sec) ethene-restraint.inp 0.813931133124E-03 OK ( 0.37 sec) ethene-restraint2.inp 0.813931133125E-03 OK ( 0.36 sec) ethene-no-restraint.inp 0.800426170864E-03 OK ( 0.37 sec) ethene-ck-restraint.inp 0.800426170864E-03 OK ( 0.36 sec) H2O-restraint_3x3.inp 0.769155421056E-03 OK ( 0.12 sec) nh3-restraint4x6.inp 0.503664372190E-02 OK ( 0.35 sec) nh3-restraint-fixd.inp 0.276479131856E-02 OK ( 0.37 sec) loop.inp -0.110975214201E+01 OK ( 1.02 sec) pentadiene.inp 0.347129306924E-01 OK ( 0.24 sec) cyhex.inp 0.334467445119E-01 OK ( 0.29 sec) cycbut.inp 0.146699955633E+00 OK ( 0.30 sec) H2O-1.inp -0.170754712777E-03 OK ( 0.13 sec) H2O-2-mul0.inp -0.170754712777E-03 OK ( 0.13 sec) H2O-2-ovwr.inp -0.170754712777E-03 OK ( 0.13 sec) H2O-2-multi.inp -0.170754712777E-03 OK ( 0.12 sec) H2O-2-multi-pw.inp -0.170754712777E-03 OK ( 0.12 sec) h2o2_amber.inp 0.379102174525E-01 OK ( 0.15 sec) gly_amber.inp -0.734794690516E-02 OK ( 0.28 sec) mol_amber.inp -0.785339124023E-02 OK ( 0.18 sec) acn_respa.inp -0.161228239673E+00 OK ( 2.33 sec) nh3-restraint-fixd-2.inp 0.0010863072 OK ( 0.30 sec) nh3_wat-restraint-fixd-3.inp -0.0061030813 OK ( 0.55 sec) nh3_wat-restraint-fixd-4.inp -0.0061030820 OK ( 0.31 sec) nh3_bfgs.inp -0.0000637288 OK ( 0.31 sec) nh3_bfgs_r.inp -0.0000637306 OK ( 0.30 sec) ethene_colv1_growth.inp 0.124972876295E-01 OK ( 1.31 sec) ethene_colv1_growth_lim.inp 0.877162065278E-02 OK ( 1.28 sec) H2O-restraint_2.inp 0.200251478411E-03 OK ( 0.28 sec) H2O-restraint_2r.inp 0.232271778520E-03 OK ( 0.26 sec) nh3-meta-walks_1.inp 0.709668226001E-03 OK ( 1.64 sec) nh3-meta-walks_2.inp 0.116427166940E-01 OK ( 1.79 sec) nh3-meta-walks_1r.inp 0.955868401522E-02 OK ( 1.85 sec) nh3-meta-walks_2r.inp 0.146633526513E-01 OK ( 1.71 sec) H2O-meta-combine.inp 0.104348759338E-02 OK ( 0.29 sec) lewis.inp -25.423499443424976 OK ( 1.58 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/Fist/regtest-4 (90 of 183) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/Fist/regtest-5-vib (101 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/Fist/regtest-excl-R ethanol_both_rcut10.0_e1-1_v1-1___R.inp -0.067825285296427 OK ( 0.42 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp -0.051399456590101 OK ( 0.42 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp -0.041787424987134 OK ( 0.41 sec) ethanol_both_rcut10.0_e1-1_v1-1__SR.inp -0.058213303930123 OK ( 0.42 sec) ethanol_both_rcut10.0_e1-1_v1-2___R.inp -0.052519373486897 OK ( 0.42 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp -0.036093544780570 OK ( 0.42 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp -0.026486128601906 OK ( 0.41 sec) ethanol_both_rcut10.0_e1-1_v1-2__SR.inp -0.042912007544895 OK ( 0.43 sec) ethanol_both_rcut10.0_e1-1_v1-3___R.inp -0.049870722395851 OK ( 0.41 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp -0.033444893689524 OK ( 0.42 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp -0.023840809773987 OK ( 0.42 sec) ethanol_both_rcut10.0_e1-1_v1-3__SR.inp -0.040266688716976 OK ( 0.41 sec) ethanol_both_rcut10.0_e1-1_v1-4___R.inp -0.049784586698598 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp -0.033358757992271 OK ( 0.41 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp -0.023754819592293 OK ( 0.41 sec) ethanol_both_rcut10.0_e1-1_v1-4__SR.inp -0.040180698535282 OK ( 0.41 sec) ethanol_both_rcut10.0_e1-2_v1-1___R.inp -0.039767406255664 OK ( 0.44 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp -0.035534664456785 OK ( 0.42 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp -0.028039341778118 OK ( 0.42 sec) ethanol_both_rcut10.0_e1-2_v1-1__SR.inp -0.032272133723720 OK ( 0.42 sec) ethanol_both_rcut10.0_e1-2_v1-2___R.inp -0.024461494446134 OK ( 0.41 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp -0.020228752647254 OK ( 0.42 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp -0.012738045392889 OK ( 0.41 sec) ethanol_both_rcut10.0_e1-2_v1-2__SR.inp -0.016970837338492 OK ( 0.41 sec) ethanol_both_rcut10.0_e1-2_v1-3___R.inp -0.021812843355088 OK ( 0.42 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp -0.017580101556208 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp -0.010092726564970 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-2_v1-3__SR.inp -0.014325518510573 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-2_v1-4___R.inp -0.021726707657834 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp -0.017493965858955 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp -0.010006736383276 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-2_v1-4__SR.inp -0.014239528328878 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-3_v1-1___R.inp -0.025238485847246 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp -0.023779619348268 OK ( 0.41 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp -0.019459360010946 OK ( 0.42 sec) ethanol_both_rcut10.0_e1-3_v1-1__SR.inp -0.020918276566842 OK ( 0.41 sec) ethanol_both_rcut10.0_e1-3_v1-2___R.inp -0.009932574037716 OK ( 0.41 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp -0.008473707538738 OK ( 0.41 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp -0.004158063625718 OK ( 0.41 sec) ethanol_both_rcut10.0_e1-3_v1-2__SR.inp -0.005616980181613 OK ( 0.41 sec) ethanol_both_rcut10.0_e1-3_v1-3___R.inp -0.007283922946670 OK ( 0.42 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp -0.005825056447692 OK ( 0.41 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp -0.001512744797799 OK ( 0.41 sec) ethanol_both_rcut10.0_e1-3_v1-3__SR.inp -0.002971661353694 OK ( 0.41 sec) ethanol_both_rcut10.0_e1-3_v1-4___R.inp -0.007197787249416 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp -0.005738920750438 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp -0.001426754616104 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-3_v1-4__SR.inp -0.002885671172000 OK ( 0.42 sec) ethanol_both_rcut10.0_e1-4_v1-1___R.inp -0.017731465537833 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp -0.017738173247161 OK ( 0.42 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp -0.016063799952427 OK ( 0.41 sec) ethanol_both_rcut10.0_e1-4_v1-1__SR.inp -0.016057142300378 OK ( 0.41 sec) ethanol_both_rcut10.0_e1-4_v1-2___R.inp -0.002425553728303 OK ( 0.41 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp -0.002432261437631 OK ( 0.43 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp -0.000762503567198 OK ( 0.41 sec) ethanol_both_rcut10.0_e1-4_v1-2__SR.inp -0.000755845915150 OK ( 0.41 sec) ethanol_both_rcut10.0_e1-4_v1-3___R.inp 0.000223097362743 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp 0.000216389653415 OK ( 0.41 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp 0.001882815260721 OK ( 0.41 sec) ethanol_both_rcut10.0_e1-4_v1-3__SR.inp 0.001889472912769 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-4_v1-4___R.inp 0.000309233059997 OK ( 0.41 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp 0.000302525350669 OK ( 0.42 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp 0.001968805442415 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-4_v1-4__SR.inp 0.001975463094463 OK ( 0.42 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/Fist/regtest-excl-R (92 of 183) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-sym-4 (102 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-sym-3 c_27_CdPt3.inp - OK ( 0.05 sec) c_27_CdSb.inp - OK ( 0.07 sec) c_27_Cementite.inp - OK ( 0.15 sec) c_27_CNCl.inp - OK ( 0.06 sec) c_27_Co2Si.inp - OK ( 0.15 sec) c_27_CrB.inp - OK ( 0.07 sec) c_27_Cu3Sb.inp - OK ( 0.07 sec) c_27_CuSbS2.inp - OK ( 0.12 sec) c_27_CuTe.inp - OK ( 0.04 sec) c_27_Fe2C.inp - OK ( 0.07 sec) c_27_FeB.inp - OK ( 0.09 sec) c_27_FeS2.inp - OK ( 0.07 sec) c_27_Ga3Pt5.inp - OK ( 0.08 sec) c_27_GeS.inp - OK ( 0.05 sec) c_27_gPu.inp - OK ( 0.03 sec) c_27_HgCl2.inp - OK ( 0.07 sec) c_27_I2.inp - OK ( 0.03 sec) c_27_KCNS.inp - OK ( 0.11 sec) c_27_MgB2C2.inp - OK ( 0.29 sec) c_27_MgB4.inp - OK ( 0.15 sec) c_27_MnP.inp - OK ( 0.07 sec) c_27_MoPt2.inp - OK ( 0.05 sec) c_27_PbCl2.inp - OK ( 0.07 sec) c_27_PtSn4.inp - OK ( 0.06 sec) c_27_ReSi2.inp - OK ( 0.05 sec) c_27_Sb2O3.inp - OK ( 0.12 sec) c_27_Sb2S3.inp - OK ( 0.12 sec) c_27_sGa.inp - OK ( 0.03 sec) c_27_SnS.inp - OK ( 0.05 sec) c_27_SSi2.inp - OK ( 0.05 sec) c_27_TiO2.inp - OK ( 0.20 sec) c_27_TiS2.inp - OK ( 0.07 sec) c_27_TlF.inp - OK ( 0.03 sec) c_28_aHg.inp - OK ( 0.02 sec) c_28_arsenic.inp - OK ( 0.03 sec) c_28_bPo.inp - OK ( 0.02 sec) c_28_CO.inp - OK ( 0.05 sec) c_28_corundum.inp - OK ( 0.11 sec) c_28_CoU.inp - OK ( 0.06 sec) c_28_CuPt.inp - OK ( 0.05 sec) c_28_Ga4Ni.inp - OK ( 0.13 sec) c_28_NH3.inp - OK ( 0.14 sec) c_28_NiSSb.inp - OK ( 0.12 sec) c_29_Al12W.inp - OK ( 0.12 sec) c_29_aN2.inp - OK ( 0.04 sec) c_29_BC8.inp - OK ( 0.05 sec) c_29_bixbyite.inp - OK ( 0.39 sec) c_29_SC16.inp - OK ( 0.10 sec) c_29_skutterudite.inp - OK ( 0.13 sec) c_2_aPu.inp - OK ( 0.14 sec) c_2_Cf.inp - OK ( 0.04 sec) c_2_P2I4.inp - OK ( 0.03 sec) c_31_aMn.inp - OK ( 0.30 sec) c_31_AsCu3S4.inp - OK ( 0.09 sec) c_31_C3Pu2.inp - OK ( 0.14 sec) c_31_cl16.inp - OK ( 0.07 sec) c_31_Cu5Zn8.inp - OK ( 0.19 sec) c_31_Fe4C.inp - OK ( 0.06 sec) c_31_MgAgAs.inp - OK ( 0.06 sec) c_31_MgSnCu4.inp - OK ( 0.07 sec) c_31_SiF4.inp - OK ( 0.05 sec) c_31_sulvanite.inp - OK ( 0.09 sec) c_31_zincblende.inp - OK ( 0.04 sec) c_32_Ag2O.inp - OK ( 0.06 sec) c_32_aPo.inp - OK ( 0.02 sec) c_32_aReO3.inp - OK ( 0.05 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-sym-3 (98 of 183) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-sym-2 (103 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-hole-funct CH_BeckeRoussel_R_0.0.inp -5.83598205931219 OK ( 29.06 sec) CH_BeckeRoussel_R_1.0.inp -5.19566047832471 OK ( 29.32 sec) H2O_BeckeRoussel_R_0.0.inp -16.82229710761742 OK ( 5.02 sec) H2O_BeckeRoussel_R_1.0.inp -13.79372850055909 OK ( 4.93 sec) H2O_LDA_HOLE_T_C_LR_1.0.inp -13.38058290239776 OK ( 1.24 sec) CH_LDA_HOLE_T_C_LR_1.0.inp -4.41421605729258 OK ( 8.15 sec) H2O_PBE_HOLE_T_C_LR_1.0.inp -13.36240854821465 OK ( 3.61 sec) CH_PBE_HOLE_T_C_LR_1.0.inp -4.53250307835191 OK ( 23.99 sec) CH_GV09_1.0.inp -4.43307760725246 OK ( 43.39 sec) H2O_GV09_1.0.inp -13.36025091212358 OK ( 44.96 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-hole-funct (74 of 183) done in 198.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-gapw-3 (104 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-nmr-4 he-gapw-1.inp 0.100307E+03 OK ( 3.01 sec) h2o-gapw-1.inp 0.458213E+03 OK ( 8.78 sec) ch4-gapw-1.inp 0.332896E+03 OK ( 5.90 sec) o2-gapw-uks-1.inp 0.754427E+03 OK ( 20.43 sec) he-gapw-no-soft-1.inp 0.807283E-06 OK ( 2.70 sec) c2h2_list-1.inp 0.287950E+03 OK ( 12.57 sec) no_list-1.inp 0.111931E+04 OK ( 12.90 sec) h2o-no2-selected-states-1.inp 0.459281E+03 OK ( 14.80 sec) h2o-no2-selected-states-2.inp 0.312521E+03 OK ( 17.78 sec) w2_3-selected-states-1.inp 0.364094E+03 OK ( 9.04 sec) w2_3-selected-states-2.inp 0.169809E+04 OK ( 7.58 sec) ch4-gapw-restart-1.inp 0.332896E+03 OK ( 6.01 sec) o2-gapw-uks-restart-1.inp 0.754427E+03 OK ( 20.80 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-nmr-4 (79 of 183) done in 149.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-sym-5 (105 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/Fist/regtest-excl-G ethanol_both_rcut10.0_e1-1_v1-1___G.inp -0.063879789065085 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp -0.047447252649433 OK ( 0.42 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp -0.041088956064663 OK ( 0.41 sec) ethanol_both_rcut10.0_e1-1_v1-1__SG.inp -0.057521492659697 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-1_v1-2___G.inp -0.048573877255555 OK ( 0.41 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp -0.032141340839903 OK ( 0.42 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp -0.025787659679435 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-1_v1-2__SG.inp -0.042220196274469 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-1_v1-3___G.inp -0.045925226164509 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp -0.029492689748857 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp -0.023142340851516 OK ( 0.41 sec) ethanol_both_rcut10.0_e1-1_v1-3__SG.inp -0.039574877446549 OK ( 0.41 sec) ethanol_both_rcut10.0_e1-1_v1-4___G.inp -0.045839090467255 OK ( 0.41 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp -0.029406554051603 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp -0.023056350669822 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-1_v1-4__SG.inp -0.039488887264855 OK ( 0.41 sec) ethanol_both_rcut10.0_e1-2_v1-1___G.inp -0.035821910024322 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp -0.031582460516117 OK ( 0.42 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp -0.027340872855647 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-2_v1-1__SG.inp -0.031580322453294 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-2_v1-2___G.inp -0.020515998214792 OK ( 0.41 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp -0.016276548706587 OK ( 0.41 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp -0.012039576470418 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-2_v1-2__SG.inp -0.016279026068066 OK ( 0.41 sec) ethanol_both_rcut10.0_e1-2_v1-3___G.inp -0.017867347123746 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp -0.013627897615541 OK ( 0.41 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp -0.009394257642499 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-2_v1-3__SG.inp -0.013633707240146 OK ( 0.41 sec) ethanol_both_rcut10.0_e1-2_v1-4___G.inp -0.017781211426492 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp -0.013541761918287 OK ( 0.42 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp -0.009308267460805 OK ( 0.41 sec) ethanol_both_rcut10.0_e1-2_v1-4__SG.inp -0.013547717058452 OK ( 0.41 sec) ethanol_both_rcut10.0_e1-3_v1-1___G.inp -0.021292989615903 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp -0.019827415407600 OK ( 0.41 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp -0.018760891088475 OK ( 0.41 sec) ethanol_both_rcut10.0_e1-3_v1-1__SG.inp -0.020226465296415 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-3_v1-2___G.inp -0.005987077806373 OK ( 0.41 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp -0.004521503598070 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp -0.003459594703247 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-3_v1-2__SG.inp -0.004925168911187 OK ( 0.42 sec) ethanol_both_rcut10.0_e1-3_v1-3___G.inp -0.003338426715327 OK ( 0.41 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp -0.001872852507024 OK ( 0.41 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp -0.000814275875328 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-3_v1-3__SG.inp -0.002279850083268 OK ( 0.41 sec) ethanol_both_rcut10.0_e1-3_v1-4___G.inp -0.003252291018073 OK ( 0.42 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp -0.001786716809771 OK ( 0.41 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp -0.000728285693633 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-3_v1-4__SG.inp -0.002193859901574 OK ( 0.46 sec) ethanol_both_rcut10.0_e1-4_v1-1___G.inp -0.013785969306490 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp -0.013785969306494 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp -0.015365331029956 OK ( 0.41 sec) ethanol_both_rcut10.0_e1-4_v1-1__SG.inp -0.015365331029952 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-4_v1-2___G.inp 0.001519942503040 OK ( 0.43 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp 0.001519942503036 OK ( 0.41 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp -0.000064034644727 OK ( 0.41 sec) ethanol_both_rcut10.0_e1-4_v1-2__SG.inp -0.000064034644724 OK ( 0.42 sec) ethanol_both_rcut10.0_e1-4_v1-3___G.inp 0.004168593594086 OK ( 0.45 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp 0.004168593594083 OK ( 0.41 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp 0.002581284183192 OK ( 0.42 sec) ethanol_both_rcut10.0_e1-4_v1-3__SG.inp 0.002581284183195 OK ( 0.41 sec) ethanol_both_rcut10.0_e1-4_v1-4___G.inp 0.004254729291340 OK ( 0.41 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp 0.004254729291336 OK ( 0.43 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp 0.002667274364886 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-4_v1-4__SG.inp 0.002667274364889 OK ( 0.40 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/Fist/regtest-excl-G (94 of 183) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-sym-1 (106 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/Fist/regtest-6 NaCl_fe.inp 0.127003379061E+01 OK ( 2.88 sec) water_3_ddist.inp 0.124331490580E-01 OK ( 4.98 sec) JAC_distr.inp -0.123353543684E+03 OK ( 43.80 sec) H2O-32_PME_distr.inp -0.611544181350E+00 OK ( 1.22 sec) cf_genpot.inp -0.437747928494E+00 OK ( 0.39 sec) Si_tersoff_rcut.inp -0.441068723056E+01 OK ( 3.43 sec) Si_tersoff.inp -0.441068723056E+01 OK ( 0.84 sec) Si_tersoff_2.inp -0.168775130786E+01 OK ( 4.49 sec) Si_tersoff_3.inp -0.759727944846E+01 OK ( 1.98 sec) C_tersoff.inp -0.971545611681E+02 OK ( 0.37 sec) SiH_tersoff.inp -0.343343965527E+01 OK ( 0.21 sec) ethene_colv1_g.inp 0.646562668092E-02 OK ( 1.26 sec) ethene_colv2_g.inp 0.176743868470E-01 OK ( 1.32 sec) nh3-meta-1_g.inp 0.110355972496E+00 OK ( 1.69 sec) water_3_ddist_g.inp 0.124331490580E-01 OK ( 4.72 sec) water_3_dist_g.inp -0.146090953012E-03 OK ( 4.90 sec) water_3_dist_centers.inp 0.123695356882E-03 OK ( 4.81 sec) water_3_dist_centers2.inp 0.111776817045E-02 OK ( 4.87 sec) water_3_dist_centers3.inp 0.396688628991E-02 OK ( 4.78 sec) cubane_15.inp 0.1143720633 OK ( 2.19 sec) cubane_0.inp 0.1143720633 OK ( 2.16 sec) cf_genpot_debug.inp - OK ( 0.70 sec) uo2_buckmorse_nve.inp -0.507683890563E+02 OK ( 7.62 sec) water_3_dist_xyz.inp 0.367836190353E-03 OK ( 4.85 sec) argon_ext.inp 0.184419373617E-01 OK ( 0.84 sec) extern_pot-test-01.inp -0.237349831229E+01 OK ( 0.12 sec) extern_pot-test-02.inp -0.237349831229E+01 OK ( 0.11 sec) extern_pot-test-03.inp -0.237349831229E+01 OK ( 0.12 sec) siepmann_sprik_top.inp -0.138487875314E-01 OK ( 1.20 sec) siepmann_sprik_fcc.inp -0.561022623398E-02 OK ( 1.20 sec) siepmann_sprik_OH.inp -0.757395723666E-01 OK ( 1.17 sec) siepmann_sprik_H3O.inp -0.559829150856E-01 OK ( 1.19 sec) siepmann_sprik_O.inp -0.576203680700E-01 OK ( 1.19 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/Fist/regtest-6 (82 of 183) done in 131.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-cdft-4-3 (107 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/ATOM/regtest-2 H.inp -0.499999999830 OK ( 0.64 sec) He_1.inp -1.399307796698 OK ( 0.05 sec) He_2.inp -1.336212351224 OK ( 0.05 sec) He_3.inp -1.416270865184 OK ( 0.04 sec) He_4.inp -1.344280962964 OK ( 0.05 sec) He_5.inp -1.408879880907 OK ( 0.04 sec) F_1.inp -24.171954774816 OK ( 0.15 sec) F_2.inp -24.171954774816 OK ( 0.15 sec) F_3.inp -24.171954774816 OK ( 0.15 sec) F_4.inp -23.517790822115 OK ( 0.10 sec) F_5.inp -23.437623684262 OK ( 0.09 sec) U.inp -25598.253318868647 OK ( 13.96 sec) Ru.inp -15.9518066199 OK ( 6.89 sec) Ru_basis.inp -15.951806619855 OK ( 0.14 sec) Ru_conf.inp -15.9897774741 OK ( 10.37 sec) atom_1.inp -0.462506882641 OK ( 0.11 sec) atom_2.inp -0.356859139125 OK ( 0.11 sec) atom_3.inp -0.462506882641 OK ( 0.12 sec) atom_4.inp -0.146531730136 OK ( 0.13 sec) atom_5.inp -0.462506882641 OK ( 0.12 sec) atom_c1.inp -0.460470116001 OK ( 0.04 sec) atom_c2.inp -0.348633649362 OK ( 0.04 sec) atom_c3.inp -0.460470116001 OK ( 0.05 sec) atom_c4.inp -0.038182392054 OK ( 0.04 sec) atom_c5.inp -0.460470116001 OK ( 0.04 sec) slater_0.inp -2.847630187388 OK ( 0.02 sec) slater_1.inp -526.292493965898 OK ( 0.02 sec) slater_2.inp -24.243036046108 OK ( 0.87 sec) slater_3.inp -2.838751324071 OK ( 0.02 sec) slater_4.inp 8.063992740899 OK ( 0.05 sec) slater_5.inp 109583.1142107928 OK ( 0.06 sec) slater_6.inp 3762956.0607933039 OK ( 0.38 sec) slater_7.inp -2.8616551247 OK ( 1.73 sec) slater_8.inp -0.1875976021 OK ( 0.08 sec) slater_9.inp -525.7615443522 OK ( 0.53 sec) slater_10.inp -2.841058209720 OK ( 0.02 sec) Hg.inp -19601.624766751196 OK ( 8.14 sec) C.inp -37.799871796427 OK ( 0.66 sec) C_ADMM.inp -37.758721798836 OK ( 0.39 sec) C_tpss.inp -37.801438870459 OK ( 0.95 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/ATOM/regtest-2 (95 of 183) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/Fist/regtest-1-2 (108 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-sym-2 c_17_PtS.inp - OK ( 0.05 sec) c_17_rutile.inp - OK ( 0.07 sec) c_17_sCrFe.inp - OK ( 0.41 sec) c_17_SeTl.inp - OK ( 0.06 sec) c_17_Si2U3.inp - OK ( 0.08 sec) c_17_SiU3.inp - OK ( 0.06 sec) c_17_TCC.inp - OK ( 0.08 sec) c_17_ThH2.inp - OK ( 0.04 sec) c_17_V4Zn5.inp - OK ( 0.13 sec) c_17_zircon.inp - OK ( 0.14 sec) c_1_AsKSe2.inp - OK ( 0.10 sec) c_1_FeS2.inp - OK ( 0.11 sec) c_21_bainite.inp - OK ( 0.08 sec) c_21_bquartz.inp - OK ( 0.08 sec) c_21_CrSi2.inp - OK ( 0.06 sec) c_21_Mg2Ni.inp - OK ( 0.10 sec) c_22_Al5C3N.inp - OK ( 0.16 sec) c_22_bgraphite.inp - OK ( 0.04 sec) c_22_BN.inp - OK ( 0.05 sec) c_22_moissanite4.inp - OK ( 0.08 sec) c_22_moissanite6.inp - OK ( 0.11 sec) c_22_wurzite.inp - OK ( 0.04 sec) c_23_calcite.inp - OK ( 0.09 sec) c_23_Fe2P.inp - OK ( 0.10 sec) c_23_KAgCN2.inp - OK ( 0.19 sec) c_24_aLa.inp - OK ( 0.03 sec) c_24_AlB4Mg.inp - OK ( 0.08 sec) c_24_AlCCr2.inp - OK ( 0.11 sec) c_24_AlN3Ti4.inp - OK ( 0.16 sec) c_24_AsTi.inp - OK ( 0.07 sec) c_24_BNk.inp - OK ( 0.05 sec) c_24_CaCu5.inp - OK ( 0.05 sec) c_24_CaIn2.inp - OK ( 0.04 sec) c_24_CMo.inp - OK ( 0.12 sec) c_24_CoSn.inp - OK ( 0.05 sec) c_24_Ctb.inp - OK ( 0.07 sec) c_24_Cu2Te.inp - OK ( 0.05 sec) c_24_CuS.inp - OK ( 0.10 sec) c_24_graphite.inp - OK ( 0.04 sec) c_24_hcpA3.inp - OK ( 0.02 sec) c_24_idealo.inp - OK ( 0.06 sec) c_24_InNi2.inp - OK ( 0.06 sec) c_24_lavesC14.inp - OK ( 0.07 sec) c_24_lavesC36.inp - OK ( 0.18 sec) c_24_Li3N.inp - OK ( 0.05 sec) c_24_LiBC.inp - OK ( 0.09 sec) c_24_londsalite.inp - OK ( 0.06 sec) c_24_MoS2.inp - OK ( 0.06 sec) c_24_Na3As.inp - OK ( 0.05 sec) c_24_Ni3Sn.inp - OK ( 0.07 sec) c_24_NiAs.inp - OK ( 0.05 sec) c_24_sHex.inp - OK ( 0.02 sec) c_24_tridymite.inp - OK ( 0.08 sec) c_24_W2B5.inp - OK ( 0.15 sec) c_25_AgAuSe.inp - OK ( 0.10 sec) c_25_AlPS4.inp - OK ( 0.10 sec) c_25_BaS3.inp - OK ( 0.09 sec) c_27_aIrV.inp - OK ( 0.06 sec) c_27_aNp.inp - OK ( 0.06 sec) c_27_aS.inp - OK ( 0.18 sec) c_27_aU.inp - OK ( 0.03 sec) c_27_bP.inp - OK ( 0.04 sec) c_27_C3Cr7.inp - OK ( 0.42 sec) c_27_CaCl2.inp - OK ( 0.04 sec) c_27_CaTiO3.inp - OK ( 0.17 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-sym-2 (103 of 183) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/Fist/regtest-1-3 (109 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-sym-4 c_32_austerite.inp - OK ( 0.42 sec) c_32_B6Cu.inp - OK ( 0.06 sec) c_32_BaHg11.inp - OK ( 0.16 sec) c_32_bcc.inp - OK ( 0.03 sec) c_32_bcristobalite.inp - OK ( 0.06 sec) c_32_Ca33Ge.inp - OK ( 0.10 sec) c_32_Ca7Ge.inp - OK ( 0.04 sec) c_32_causterite.inp - OK ( 0.32 sec) c_32_cferrite.inp - OK ( 0.35 sec) c_32_Cr23C6.inp - OK ( 0.38 sec) c_32_Cr3Si.inp - OK ( 0.08 sec) c_32_CsCl.inp - OK ( 0.03 sec) c_32_Cu2Mg.inp - OK ( 0.06 sec) c_32_Cu3Au.inp - OK ( 0.06 sec) c_32_diamond.inp - OK ( 0.04 sec) c_32_F3W3C.inp - OK ( 0.33 sec) c_32_fcc.inp - OK ( 0.03 sec) c_32_ferrite.inp - OK ( 0.20 sec) c_32_fluorite.inp - OK ( 0.04 sec) c_32_Ga4Ni3.inp - OK ( 0.46 sec) c_32_hausterite.inp - OK ( 0.20 sec) c_32_Heusler.inp - OK ( 0.08 sec) c_32_hferrite16.inp - OK ( 0.11 sec) c_32_hferrite54.inp - OK ( 0.31 sec) c_32_La2O3.inp - OK ( 0.05 sec) c_32_NaCl.inp - OK ( 0.04 sec) c_32_NbO.inp - OK ( 0.06 sec) c_32_NiTi2.inp - OK ( 0.21 sec) c_32_Pt3O4.inp - OK ( 0.06 sec) c_32_Sb2Tl7.inp - OK ( 0.12 sec) c_32_Si34.inp - OK ( 0.24 sec) c_32_Si46.inp - OK ( 0.35 sec) c_32_spinel.inp - OK ( 0.14 sec) c_32_UB12.inp - OK ( 0.14 sec) c_3_Te.inp - OK ( 0.03 sec) c_4_PbZrO3.inp - OK ( 0.06 sec) c_5_AgAuTe4.inp - OK ( 0.09 sec) c_5_AlCl3.inp - OK ( 0.07 sec) c_5_AsCu3S4.inp - OK ( 0.14 sec) c_5_aSe.inp - OK ( 0.24 sec) c_5_AsGa.inp - OK ( 0.05 sec) c_5_AsK3S4.inp - OK ( 0.18 sec) c_5_Au5Mn2.inp - OK ( 0.07 sec) c_5_AuTe2.inp - OK ( 0.11 sec) c_5_B2Pd5.inp - OK ( 0.12 sec) c_5_bSe.inp - OK ( 0.11 sec) c_5_CdTe.inp - OK ( 0.03 sec) c_5_CeNiC2.inp - OK ( 0.07 sec) c_5_CuO.inp - OK ( 0.06 sec) c_5_FeCaSi2O6.inp - OK ( 0.19 sec) c_5_GeS2.inp - OK ( 0.10 sec) c_5_HgBr2.inp - OK ( 0.04 sec) c_5_KClO3.inp - OK ( 0.08 sec) c_5_NiTi.inp - OK ( 0.05 sec) c_5_O2.inp - OK ( 0.02 sec) c_5_P84.inp - OK ( 0.88 sec) c_5_PdSn2.inp - OK ( 0.08 sec) c_5_Pu.inp - OK ( 0.07 sec) c_5_ZrO2.inp - OK ( 0.10 sec) c_7_AgZn.inp - OK ( 0.08 sec) c_7_BiI3.inp - OK ( 0.04 sec) c_7_cubane.inp - OK ( 0.14 sec) c_7_FeTiO3.inp - OK ( 0.11 sec) c_7_PdAl.inp - OK ( 0.28 sec) c_8_AlF3.inp - OK ( 0.08 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-sym-4 (102 of 183) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-rtp-2 (110 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-sym-5 c_8_aquartz.inp - OK ( 0.08 sec) c_8_Fe2P.inp - OK ( 0.10 sec) c_8_gSe.inp - OK ( 0.02 sec) c_8_Ni3S2.inp - OK ( 0.06 sec) c_9_LiNbO3.inp - OK ( 0.10 sec) c_9_moissanite.inp - OK ( 0.09 sec) c_9_NiS.inp - OK ( 0.08 sec) c_s24_CrCl3.inp - OK ( 0.16 sec) G_C1.inp - OK ( 0.04 sec) G_C2h.inp - OK ( 0.02 sec) G_C2.inp - OK ( 0.03 sec) G_C2v.inp - OK ( 0.02 sec) G_C3h.inp - OK ( 0.03 sec) G_C3.inp - OK ( 0.03 sec) G_C3v.inp - OK ( 0.02 sec) G_C4h.inp - OK ( 0.02 sec) G_C4.inp - OK ( 0.03 sec) G_C4v.inp - OK ( 0.03 sec) G_C5h.inp - OK ( 0.03 sec) G_C5.inp - OK ( 0.03 sec) G_C5v.inp - OK ( 0.03 sec) G_C6h.inp - OK ( 0.02 sec) G_C6.inp - OK ( 0.03 sec) G_C6v.inp - OK ( 0.03 sec) G_C7h.inp - OK ( 0.03 sec) G_C7.inp - OK ( 0.03 sec) G_C7v.inp - OK ( 0.03 sec) G_C8h.inp - OK ( 0.03 sec) G_C8.inp - OK ( 0.03 sec) G_C8v.inp - OK ( 0.03 sec) G_Ci.inp - OK ( 0.04 sec) G_Cinfv.inp - OK ( 0.03 sec) G_Cs.inp - OK ( 0.02 sec) G_D2d.inp - OK ( 0.02 sec) G_D2h.inp - OK ( 0.02 sec) G_D2.inp - OK ( 0.02 sec) G_D3d.inp - OK ( 0.02 sec) G_D3h.inp - OK ( 0.02 sec) G_D3.inp - OK ( 0.02 sec) G_D4d.inp - OK ( 0.03 sec) G_D4h.inp - OK ( 0.02 sec) G_D4.inp - OK ( 0.02 sec) G_D5d.inp - OK ( 0.02 sec) G_D5h.inp - OK ( 0.03 sec) G_D5.inp - OK ( 0.02 sec) G_D6d.inp - OK ( 0.02 sec) G_D6h.inp - OK ( 0.02 sec) G_D6.inp - OK ( 0.02 sec) G_D7d.inp - OK ( 0.02 sec) G_D7h.inp - OK ( 0.02 sec) G_D7.inp - OK ( 0.02 sec) G_D8d.inp - OK ( 0.02 sec) G_D8h.inp - OK ( 0.03 sec) G_D8.inp - OK ( 0.02 sec) G_Dinfh.inp - OK ( 0.03 sec) G_Ih.inp - OK ( 0.03 sec) G_I.inp - OK ( 0.14 sec) G_Kh.inp - OK ( 0.02 sec) G_Oh.inp - OK ( 0.02 sec) G_O.inp - OK ( 0.04 sec) G_S4.inp - OK ( 0.02 sec) G_S6.inp - OK ( 0.03 sec) G_S8.inp - OK ( 0.03 sec) G_Td.inp - OK ( 0.02 sec) G_Th.inp - OK ( 0.04 sec) G_T.inp - OK ( 0.03 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-sym-5 (105 of 183) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-gpw-6-3 (111 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-dm-ls-scf-3 H2O-32-dftb-ls-7.inp -65.156508767453715 OK ( 1.10 sec) H2O-32-dftb-ls-8.inp -65.156509052448342 OK ( 1.09 sec) H2O-32-dftb-trs4-dyn.inp -32.574186126112366 OK ( 0.83 sec) H2_curvy-1.inp -27.808687287777026 OK ( 13.02 sec) H2_curvy-2.inp -27.808687287777026 OK ( 37.75 sec) H2_curvy-3.inp -27.808687287777026 OK ( 12.61 sec) H2O-chebyshev-01.inp -32.574187281046825 OK ( 2.12 sec) H2O-ewindow-01.inp -17.178459065016821 OK ( 30.27 sec) H2O-dft-ecube.inp -51.496123150108936 OK ( 21.97 sec) H2O-dipole.inp 0.48621123 OK ( 18.38 sec) H2O-restart-write.inp -51.496123150108936 OK ( 17.22 sec) H2O-restart-read.inp -51.496123419141625 OK ( 7.25 sec) H2O-restart-read-curvy.inp -51.496124074418269 OK ( 10.51 sec) H2O-curvy-prop.inp -17.163926787927863 OK ( 19.38 sec) H2O-dftb-tc2-1.inp -65.156509348969848 OK ( 1.00 sec) H2O-dftb-tc2-2.inp -65.156509348964960 OK ( 1.03 sec) ch4_DIIS-TRS4.inp -7.995026750654151 OK ( 4.07 sec) cho_DIIS-TRS4.inp -22.137028020221504 OK ( 6.17 sec) C_TRS4.inp -5.308177683818285 OK ( 19.46 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-dm-ls-scf-3 (73 of 183) done in 233.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/Fist/regtest-15 (112 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-sym-1 c_10_aB.inp - OK ( 0.13 sec) c_10_Al3Ni2.inp - OK ( 0.06 sec) c_10_aSm.inp - OK ( 0.03 sec) c_10_BaPtSb.inp - OK ( 0.06 sec) c_10_bB.inp - OK ( 1.46 sec) c_10_Bi2Te3.inp - OK ( 0.04 sec) c_10_bO2.inp - OK ( 0.02 sec) c_10_CaC6.inp - OK ( 0.07 sec) c_10_caswellsiverite.inp - OK ( 0.07 sec) c_10_Fe7W6.inp - OK ( 0.13 sec) c_10_H3Ho.inp - OK ( 0.21 sec) c_10_hgraphite.inp - OK ( 0.04 sec) c_10_LiNbO3.inp - OK ( 0.10 sec) c_10_Mo2B5.inp - OK ( 0.11 sec) c_10_omega.inp - OK ( 0.05 sec) c_10_WC.inp - OK ( 0.05 sec) c_12_Al2CdS4.inp - OK ( 0.07 sec) c_12_BPO4.inp - OK ( 0.08 sec) c_13_MoNi4.inp - OK ( 0.08 sec) c_13_PdS.inp - OK ( 0.12 sec) c_13_Te4Ti5.inp - OK ( 0.07 sec) c_14_cristaobalite.inp - OK ( 0.09 sec) c_14_keatite.inp - OK ( 0.26 sec) c_14_ST12.inp - OK ( 0.08 sec) c_15_BaS3.inp - OK ( 0.06 sec) c_15_chalcopyrite.inp - OK ( 0.09 sec) c_15_PZT.inp - OK ( 0.07 sec) c_15_stannite.inp - OK ( 0.11 sec) c_17_Al2Cu.inp - OK ( 0.08 sec) c_17_Al3Ti.inp - OK ( 0.05 sec) c_17_Al3Zr.inp - OK ( 0.07 sec) c_17_Al4Ba.inp - OK ( 0.04 sec) c_17_anatase.inp - OK ( 0.06 sec) c_17_aPa.inp - OK ( 0.02 sec) c_17_AsCuSiZr.inp - OK ( 0.12 sec) c_17_AuCu.inp - OK ( 0.04 sec) c_17_B50.inp - OK ( 0.59 sec) c_17_bBeO.inp - OK ( 0.09 sec) c_17_BCT5Si.inp - OK ( 0.03 sec) c_17_bNp.inp - OK ( 0.03 sec) c_17_bSn.inp - OK ( 0.02 sec) c_17_bU.inp - OK ( 0.11 sec) c_17_Cu2Sb.inp - OK ( 0.06 sec) c_17_CuTi3.inp - OK ( 0.05 sec) c_17_Ga2Hf.inp - OK ( 0.08 sec) c_17_gCuTi.inp - OK ( 0.06 sec) c_17_HoCoGa5.inp - OK ( 0.07 sec) c_17_In2S3.inp - OK ( 0.21 sec) c_17_In.inp - OK ( 0.02 sec) c_17_Ir3Si.inp - OK ( 0.09 sec) c_17_Mn12Th.inp - OK ( 0.13 sec) c_17_Mn3O4.inp - OK ( 0.12 sec) c_17_MoB.inp - OK ( 0.08 sec) c_17_MoSi2.inp - OK ( 0.05 sec) c_17_N2.inp - OK ( 0.03 sec) c_17_NbNi8.inp - OK ( 0.10 sec) c_17_NbP.inp - OK ( 0.05 sec) c_17_PbO.inp - OK ( 0.04 sec) c_17_PPr4.inp - OK ( 0.36 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-sym-1 (106 of 183) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-dm-ls-scf-2 (113 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/Fist/regtest-3 silicon_cluster.inp -14.0002460043 OK ( 0.31 sec) silicon_cluster_2.inp -0.141634971034E+02 OK ( 0.62 sec) silicon_cluster_3.inp -14.5034022524 OK ( 0.39 sec) silicon_cluster_4.inp -14.5520435455 OK ( 1.13 sec) silicon_cluster_5.inp -14.5662767168 OK ( 0.40 sec) silicon_cluster_6.inp -0.145636857875E+02 OK ( 0.57 sec) al2o3.inp -0.281494799779E+03 OK ( 1.90 sec) al2o3-res.inp -0.281518554272E+03 OK ( 6.00 sec) nh3_4x6.inp -0.609069034682E+00 OK ( 0.79 sec) nh3_4x6_npt.inp -0.612567635316E+00 OK ( 0.81 sec) nh3_dist.inp -0.609068776607E+00 OK ( 1.01 sec) nh3_dist_npt.inp -0.612567549412E+00 OK ( 1.15 sec) cu_eam_0.inp 0.165412608009751 OK ( 0.29 sec) cu_eam_1.inp -0.409714991820E+01 OK ( 0.33 sec) cu_eam_2.inp -0.409677836585E+01 OK ( 0.34 sec) cu_eam_3.inp -0.089118611086518 OK ( 3.19 sec) NaCl.inp -0.754271873807E+02 OK ( 1.43 sec) NaCl-H2O.inp -0.848001875280E+01 OK ( 1.75 sec) water_2_TS.inp -0.0007023080 OK ( 17.77 sec) water_2_TS_CG.inp -0.0034700359 OK ( 40.93 sec) argon.inp -0.0001787063 OK ( 2.57 sec) 2d_pot.inp -0.3565466437 OK ( 0.06 sec) ace_ala_nme.inp -0.1185300854 OK ( 0.92 sec) ace_ala_nme-ambconn.inp -0.1185300850 OK ( 0.89 sec) ace_ala_nme-amber.inp -0.1257394724 OK ( 0.88 sec) agpt.inp -0.292077327941E+01 OK ( 1.05 sec) flibe_nopol.inp 0.112600280917E-01 OK ( 0.23 sec) fli_nopol_small1.inp 2.935980450547099 OK ( 0.10 sec) fli_nopol_small2.inp 0.008731955712438 OK ( 0.10 sec) fli_nopol_small3.inp 0.000003641354401 OK ( 0.10 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/Fist/regtest-3 (91 of 183) done in 100.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-cdft-4-2 (114 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-md-extrap extrap-1.inp -34.29743948288447 OK ( 6.72 sec) extrap-2.inp -34.29743973262726 OK ( 8.22 sec) extrap-3.inp -34.29743973259222 OK ( 7.34 sec) extrap-4.inp -23.96820372058749 OK ( 7.96 sec) extrap-5.inp -34.29743973259222 OK ( 7.24 sec) extrap-6.inp -34.29743996643140 OK ( 6.92 sec) extrap-7.inp -24.76644638274708 OK ( 8.34 sec) extrap-8.inp -34.29743818524955 OK ( 6.02 sec) extrap-9.inp -34.29743969070997 OK ( 8.46 sec) extrap-10.inp -34.29743973259222 OK ( 7.26 sec) extrap-1-far.inp -34.03789137521022 OK ( 6.60 sec) extrap-2-far.inp -34.03789135561562 OK ( 6.40 sec) extrap-3-far.inp -34.03789135566728 OK ( 6.71 sec) extrap-4-far.inp -34.03789135568096 OK ( 6.70 sec) extrap-5-far.inp -34.03789135566728 OK ( 6.61 sec) extrap-6-far.inp -34.03789123925031 OK ( 7.03 sec) extrap-7-far.inp -34.03789133026786 OK ( 7.94 sec) extrap-8-far.inp -34.03789135566645 OK ( 6.53 sec) extrap-9-far.inp -34.03789156693587 OK ( 8.96 sec) extrap-10-far.inp -34.03789135566728 OK ( 6.29 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-md-extrap (86 of 183) done in 152.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/DFTB/regtest-nonscc (115 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-epr-1 NO2-EPR-1.inp -0.133929E-02 OK ( 21.37 sec) NO2-EPR-2.inp -0.173885E-02 OK ( 37.69 sec) NO2-EPR-3.inp -0.140565E-02 OK ( 28.21 sec) NO2-EPR-keys-1.inp -0.137161E-02 OK ( 17.52 sec) H2Om.inp -75.90112324269242 OK ( 45.44 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-epr-1 (89 of 183) done in 153.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/Fist/regtest-2 (116 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/Fist/regtest-pol H2O-dimer-dangchang.inp -0.707149464407E-02 OK ( 0.29 sec) H2OandI-dangchang.inp -0.264972264737E+01 OK ( 86.69 sec) deca_cg.inp -0.710872118265616 OK ( 1.78 sec) deca_sc.inp -0.252779471272459 OK ( 3.75 sec) ethanol_cg.inp -0.092377428773621 OK ( 0.14 sec) ethanol_sc.inp -0.092377428770884 OK ( 0.38 sec) nacl_cg.inp -160.303854183949824 OK ( 9.96 sec) nacl_sc.inp -160.303854183861290 OK ( 24.16 sec) quartz_cg.inp 0.110910625643E+02 OK ( 32.78 sec) quartz_sc.inp 0.110910625668E+02 OK ( 31.36 sec) flibe.inp -0.117512040363E+01 OK ( 0.40 sec) fli_small1.inp 1.310083443876858 OK ( 0.09 sec) fli_small2.inp -0.280532103030175 OK ( 0.10 sec) fli_small3.inp -0.204261021617205 OK ( 0.10 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/Fist/regtest-pol (81 of 183) done in 198.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/SE/regtest-4 (117 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/LIBTEST test_01.inp - OK ( 10.37 sec) test_02.inp - OK ( 5.70 sec) test_pw.inp - OK ( 0.83 sec) test_pw_02.inp - OK ( 0.01 sec) test_pw_03.inp - OK ( 0.01 sec) test_pw_04.inp - OK ( 0.01 sec) test_pw_05.inp - OK ( 0.03 sec) test_cp_fm_gemm_01.inp - OK ( 1.78 sec) test_cp_fm_gemm_02.inp - OK ( 1.35 sec) eig.inp - OK ( 0.01 sec) dbcsr_mm_blas.inp - OK ( 0.12 sec) dbcsr_multistack.inp - OK ( 0.45 sec) dbcsr_types.inp - OK ( 0.46 sec) dbcsr_blocks_01.inp 20978908949.261906 OK ( 2.13 sec) dbcsr_blocks_02.inp 21229174127.238159 OK ( 2.04 sec) dbcsr_blocks_03.inp 21561533688.640671 OK ( 1.85 sec) dbcsr_blocks_04.inp 21304439095.777740 OK ( 1.98 sec) dbcsr_blocks_05.inp 21455488291.450737 OK ( 1.82 sec) dbcsr_types_01.inp 272584373.29241341 OK ( 0.45 sec) dbcsr_types_02.inp 272584373.29241341 OK ( 0.48 sec) dbcsr_types_03.inp 272584373.29241341 OK ( 0.48 sec) dbcsr_types_04.inp 272584373.29241341 OK ( 0.46 sec) dbcsr_types_05.inp 272584373.29241341 OK ( 0.43 sec) dbcsr_io_1.inp - OK ( 0.14 sec) dbcsr_order_N.inp 1910924.8949438259 OK ( 9.88 sec) test_eri_mme_accuracy.inp - OK ( 5.16 sec) test_eri_mme_accuracy_longrange.inp - OK ( 5.43 sec) test_eri_mme_accuracy_yukawa.inp - OK ( 5.15 sec) test_eri_mme_performance.inp - OK ( 7.13 sec) test_minimax.inp - OK ( 0.99 sec) test_shg_integrals_01.inp - OK ( 5.77 sec) test_shg_integrals_02.inp - OK ( 2.00 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/LIBTEST (100 of 183) done in 86.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-nmr-5 (118 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-p-efield H2O-field-gopt.inp -16.82099420861041 OK ( 10.31 sec) H2O-field-gopt-lsd.inp -16.84348812830040 OK ( 18.64 sec) H2O-field.inp -15.90320150373296 OK ( 2.66 sec) H2O-field-lsd.inp -15.92914916395199 OK ( 4.86 sec) HF-field.inp -24.70767796237124 OK ( 32.33 sec) HF-field-gopt.inp -24.70292863028884 OK ( 94.21 sec) HF-field-debug.inp - OK ( 173.50 sec) HF-dfilter-debug.inp - OK ( 73.17 sec) HF-dfield-gopt.inp -24.70417205608726 OK ( 68.40 sec) HF-dfield.inp -24.70404339826424 OK ( 32.89 sec) HF-dfield-debug.inp - OK ( 119.80 sec) HF-loc-field.inp -24.70412191165756 OK ( 37.19 sec) HF-loc-field-gopt.inp -24.72100063320897 OK ( 109.19 sec) HF-loc-field-debug.inp - OK ( 86.10 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-p-efield (21 of 183) done in 869.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QMMM/QS/regtest-shell-pol (119 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-almo-1 almo-x.inp -137.653122944336587 OK ( 20.13 sec) almo-guess.inp -137.653042893416199 OK ( 55.22 sec) almo-scf.inp -137.652214083887657 OK ( 57.50 sec) almo-d.inp -85.963944793661170 OK ( 79.60 sec) almo-fullx.inp -137.653899517584392 OK ( 25.70 sec) almo-fullx-then-scf.inp -137.653043387705992 OK ( 41.08 sec) almo-then-wannier.inp -137.653091046048417 OK ( 25.84 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-almo-1 (69 of 183) done in 309.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-stress (120 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/MC/regtest MC_QS.inp -51.34794469 OK ( 16.59 sec) MC_QS_restart.inp -51.34909000 OK ( 20.29 sec) GEMC_NpT_box1.inp 0.49826574 OK ( 3.05 sec) GEMC_NVT_box1.inp 0.49803069 OK ( 2.88 sec) GEMC_swap_box1.inp 0.55872200 OK ( 4.84 sec) canonical.inp 0.55333815 OK ( 0.24 sec) canonical_bias.inp 0.38566238 OK ( 0.82 sec) virial.inp -.723498E+03 OK ( 0.92 sec) hmc.inp -2.49775342 OK ( 40.27 sec) MC_QS_cluster.inp -123.50714373337354 OK ( 170.44 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/MC/regtest (75 of 183) done in 265.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-hirshfeld (121 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/Fist/regtest-1-2 water_3.inp 0.247694666375E-02 OK ( 4.76 sec) water_3_g3x3.inp -0.146091283588E-03 OK ( 4.72 sec) water_3_dist.inp -0.146090953012E-03 OK ( 4.92 sec) water32_hbonds_2.inp -0.110790662421E+01 OK ( 0.58 sec) water_hbonds_dist.inp 0.757996144599E-04 OK ( 4.83 sec) ethene.inp 0.300193181240E-02 OK ( 0.54 sec) butane.inp 0.465913117368E-01 OK ( 2.19 sec) deca_ala.inp -0.103615090453E+01 OK ( 2.98 sec) deca_ala2.inp -0.103614456435E+01 OK ( 0.82 sec) deca_ala2_xyz.inp -0.101138910187E+01 OK ( 0.99 sec) deca_ala2_xyz_pdb.inp -0.102638371880E+01 OK ( 0.83 sec) deca_ala3.inp -0.103615090453E+01 OK ( 0.82 sec) deca_ala_reftraj.inp -0.103615090453E+01 OK ( 0.84 sec) deca_ala4.inp -0.104188113936E+01 OK ( 0.89 sec) deca_ala_reftraj2.inp -0.104188113933E+01 OK ( 0.73 sec) deca_ala_reftraj3.inp -0.104151553855E+01 OK ( 0.32 sec) deca_ala5.inp -0.962646116367E+00 OK ( 0.91 sec) h2po4.inp -0.793833783008E+01 OK ( 1.59 sec) multi_psf.inp -0.379512460146E+01 OK ( 3.71 sec) multi_frag.inp -0.417322869047E+01 OK ( 7.69 sec) multi_frag_check.inp -0.417322869047E+01 OK ( 6.62 sec) deca_ala_intern.inp 0.152799142866E+00 OK ( 0.17 sec) water_intern.inp 0.326709021725E-02 OK ( 0.08 sec) argon_msst.inp 0.400621469682E+03 OK ( 0.23 sec) argon_msst_damped.inp 0.393987889380E+03 OK ( 0.23 sec) h2.inp 0.0031286159 OK ( 0.01 sec) h2_parse.inp 0.0031286159 OK ( 0.01 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/Fist/regtest-1-2 (108 of 183) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QMMM/QS/regtest-image (122 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-dm-ls-scf-2 H2O-32-dftb-ls-4.inp -65.156509160977805 OK ( 1.15 sec) ace_ala_nme_pm6_01.inp -67.527159993648183 OK ( 4.75 sec) ace_ala_nme_pm6_02.inp -67.527159993648183 OK ( 5.09 sec) ace_ala_nme_pm6_03.inp -67.527159993648183 OK ( 5.04 sec) ace_ala_nme_pm6_04.inp -67.527160019355051 OK ( 1.76 sec) ace_ala_nme_pm6_05.inp -67.527160019355051 OK ( 1.86 sec) ace_ala_nme_pm6_06.inp -67.527160019355051 OK ( 1.89 sec) ace_ala_nme_pm6_07.inp -67.527158934419731 OK ( 4.74 sec) ace_ala_nme_pm6_08.inp -67.527158510791878 OK ( 4.89 sec) ace_ala_nme_pm6_09.inp -67.527158510791878 OK ( 5.00 sec) ace_ala_nme_pm6_10.inp -67.527164714463197 OK ( 1.89 sec) ace_ala_nme_pm6_11.inp -67.527159837474528 OK ( 1.89 sec) ace_ala_nme_pm6_12.inp -67.527159837474528 OK ( 2.00 sec) H2O-32-dftb-trs4.inp -32.574186126112366 OK ( 0.73 sec) H2O-32-dftb-ls-5.inp -65.156508922082040 OK ( 1.10 sec) H2O-32-dftb-ls-6.inp -65.156509160977805 OK ( 1.12 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-dm-ls-scf-2 (113 of 183) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/NEB/regtest-4 (123 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/Fist/regtest-15 metadyn1.inp -0.465672945738E-02 OK ( 0.52 sec) metadyn2.inp -0.146726946152E-02 OK ( 0.52 sec) metadyn3.inp -0.465541396806E-02 OK ( 0.51 sec) metadyn4.inp -0.466434098306E-02 OK ( 0.50 sec) metadyn5.inp 0.260815657919E-02 OK ( 0.48 sec) metadyn6.inp -0.190599068492E-03 OK ( 0.52 sec) metadyn7.inp -0.339349055640E-03 OK ( 0.51 sec) metadyn8.inp 0.980940093151E-02 OK ( 0.50 sec) fixed_points.inp 17.200199874623511 OK ( 0.02 sec) mtd_test0.inp -0.752844452904E-02 OK ( 9.78 sec) mtd_test0_hill.inp -0.827793953456E-02 OK ( 9.35 sec) mtd_test0_cuthill.inp -0.876148634765E-02 OK ( 9.77 sec) mtd_test0_hillslow.inp -0.975271933341E-02 OK ( 9.62 sec) mtd_test0_cuthillslow.inp -0.980794744891E-02 OK ( 9.81 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/Fist/regtest-15 (112 of 183) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-meta (124 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/DFTB/regtest-nonscc ch2o-1.inp -5.82072731467941 OK ( 0.09 sec) ch2o-2.inp -5.82159061359820 OK ( 0.14 sec) ch2o-3.inp -5.81373413468792 OK ( 0.15 sec) ch2o-r.inp -5.81373413468792 OK ( 0.15 sec) h2-1.inp -0.70875565358819 OK ( 0.03 sec) h2-2.inp -0.70875565358819 OK ( 0.04 sec) h2-3.inp -0.70875565358819 OK ( 0.04 sec) h2-4.inp -0.71042952969307 OK ( 0.14 sec) h2o-32_1.inp -131.08636939008761 OK ( 1.70 sec) h2o-32_2.inp -131.07999691054357 OK ( 1.69 sec) h2o-32_3.inp -131.07520911566399 OK ( 1.13 sec) h2o-32_4.inp -131.07520911521169 OK ( 8.52 sec) MoS.inp -2.99616182900092 OK ( 1.11 sec) n2.inp -4.86560729572791 OK ( 0.72 sec) s2.inp -4.83731808711857 OK ( 0.16 sec) ch2o_atprop.inp -5.81281420275334 OK ( 0.10 sec) MoS_atprop.inp -2.99616182900092 OK ( 1.15 sec) h2o-32_atprop.inp -131.08636939008761 OK ( 1.74 sec) co2_1.inp -8.55586246566686 OK ( 0.06 sec) co2_2.inp -8.55586246566685 OK ( 0.06 sec) co2_3.inp -8.55586246566685 OK ( 0.06 sec) si_kp1.inp -10.06358203475393 OK ( 1.29 sec) si_kp2.inp - OK ( 14.27 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/DFTB/regtest-nonscc (115 of 183) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-ot-refine-2 (125 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/SE/regtest-4 4ring1.inp -596.99320459035300 OK ( 2.76 sec) 4ring2.inp -596.99253694643221 OK ( 2.71 sec) 5ring1.inp -747.21035426293599 OK ( 2.68 sec) 5ring2.inp -747.21035426293520 OK ( 2.65 sec) 5ring3.inp -747.20965558442356 OK ( 2.76 sec) 6ring1.inp -896.90110401254969 OK ( 2.68 sec) 6ring2.inp -896.90118006226976 OK ( 2.69 sec) 6ring3.inp -896.90058084917882 OK ( 2.67 sec) 6ring4.inp -896.90057395799579 OK ( 2.65 sec) 6ring5.inp -896.90289382793844 OK ( 2.66 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/SE/regtest-4 (117 of 183) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-gpw-2-1 (126 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-rtp-2 H2-emd_CN.inp -0.902239685594E+00 OK ( 3.55 sec) H2-emd_EM.inp -0.902240019370E+00 OK ( 5.50 sec) H2-emd_ETRS_PADE.inp -0.902240019418E+00 OK ( 3.84 sec) H2-rtp_CN.inp -0.90223968344466 OK ( 3.51 sec) H2-rtp_ETRS_PADE.inp -0.90223968349591 OK ( 3.56 sec) H2-emd_restart.inp -0.902240019418E+00 OK ( 3.78 sec) H2-emd_restart-1.inp -0.902241027707E+00 OK ( 1.96 sec) H2-rtp_restart.inp -0.90223968349591 OK ( 3.62 sec) H2-rtp_restart-1.inp -0.90223968361437 OK ( 1.71 sec) H2-rtp-efield.inp -0.82968796540245 OK ( 5.96 sec) H2-emd-efield.inp -0.894866854822E+00 OK ( 7.72 sec) H2-emd-efield-ramp.inp -0.886674608725E+00 OK ( 7.51 sec) H2-emd-efield-custom.inp -0.902238072010E+00 OK ( 7.12 sec) H2-rtp_ETRS_ARNOLDI.inp -0.90223968349550 OK ( 3.54 sec) H2-emd_ETRS_ARNOLDI.inp -17.08542701467682 OK ( 13.63 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-rtp-2 (110 of 183) done in 84.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-dft-vdw-corr-1 (127 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-gpw-2-2 H2O-meta_kinds.inp -17.16166674841391 OK ( 24.29 sec) H2O-meta.inp -17.16168353864565 OK ( 24.28 sec) H2O-meta_res0.inp -17.16173774136353 OK ( 10.16 sec) H2O-meta_res1.inp -17.16200759021188 OK ( 5.70 sec) H2O-meta_res2.inp -17.16019189138902 OK ( 15.25 sec) H2O-meta_res3.inp -17.16211383661780 OK ( 15.14 sec) H2O-tpss.inp -34.47564039699693 OK ( 14.60 sec) H2O-tpss_new.inp -34.47564039699693 OK ( 13.71 sec) farming.inp - OK ( 18.17 sec) H2O-meta_coord.inp -0.171568202244E+02 OK ( 25.91 sec) H2O-meta_coord_1.inp -0.171612333222E+02 OK ( 14.09 sec) H2O-meta_coord_2.inp -0.171568200698E+02 OK ( 14.98 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-gpw-2-2 (88 of 183) done in 202.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QMMM/DFTB/regtest (128 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-dm-ls-scf-1 H2-big-1.inp -27.808422055041152 OK ( 8.22 sec) H2-big-2.inp -27.808422055528276 OK ( 8.22 sec) H2-big-3.inp -27.808586398678823 OK ( 8.47 sec) H2-big-4.inp -27.808505168773831 OK ( 8.27 sec) H2-big-5.inp -18.233645147453604 OK ( 3.04 sec) H2-big-6.inp -18.233645147453604 OK ( 2.81 sec) H2-big-7.inp -27.808422055041138 OK ( 15.58 sec) H2-big-8.inp -27.808422055041152 OK ( 12.08 sec) H2-big-9.inp -27.808395635731468 OK ( 8.11 sec) H2-big-10.inp -27.861568557852376 OK ( 37.35 sec) H2-big-11.inp -27.861590711760986 OK ( 71.28 sec) H2-big-12.inp -27.808422055041152 OK ( 8.17 sec) H2O-32-se-ls-2.inp -91.844809918019422 OK ( 4.44 sec) H2-big-nimages.inp -27.808422055041152 OK ( 8.18 sec) H2O-32-dftb-ls-2.inp -32.574187281046825 OK ( 0.76 sec) H2O-32-dftb-ls-2-2.inp -32.566467816537362 OK ( 3.28 sec) H2O-32-dftb-ls-3.inp -65.156508566365318 OK ( 0.80 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-dm-ls-scf-1 (85 of 183) done in 217.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QMMM/xTB/regtest (129 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/Fist/regtest-1-3 TNF2.inp -0.0277253995 OK ( 0.69 sec) TNF2_OPLS.inp -0.0322667243 OK ( 1.11 sec) H+.inp 0.016349647995117 OK ( 1.89 sec) ef.inp 0.000237442973528 OK ( 0.04 sec) h2o-32-g3x3-mult.inp -0.610881161775E+00 OK ( 0.54 sec) 1atom_multipole.inp 0.000000342644949 OK ( 0.20 sec) multipole_charge.inp -15.287642442896619 OK ( 0.13 sec) multipole_charge_check.inp -15.287641646632435 OK ( 0.10 sec) multipole_charge2.inp 6.596674009793626 OK ( 0.01 sec) multipole_charge3.inp 2.733060249900690 OK ( 0.01 sec) multipole_charge_dipole.inp -0.075070707584016 OK ( 0.01 sec) multipole_charge_quadrupole.inp -0.075069611498002 OK ( 0.02 sec) multipole_dipole.inp -0.010818588952921 OK ( 0.01 sec) multipole_dipole_quadrupole.inp -0.002019442612467 OK ( 0.01 sec) multipole_quadrupole.inp -0.001005395772078 OK ( 0.03 sec) multipole_zero.inp 0.113890035603409 OK ( 0.03 sec) deca_ala_include.inp -0.103615090453E+01 OK ( 3.10 sec) multipole_ch_dip.dbg_f.inp -1.244734914782993 OK ( 4.81 sec) multipole_ch_dip.dbg_f_real.inp -1.244734653855536 OK ( 2.80 sec) multipole_ch_dip.dbg_f_rec.inp -1.245929487717433 OK ( 8.81 sec) multipole_ch_dip_qu.dbg_f.inp -0.425959838400947 OK ( 5.03 sec) multipole_ch_qu.dbg_f.inp -1.023163612537030 OK ( 4.40 sec) multipole_ch_qu.dbg_f_real.inp -1.023163702783034 OK ( 25.18 sec) multipole_ch_qu.dbg_f_rec.inp -1.084720514104788 OK ( 17.46 sec) multipole_charge.dbg_f.inp -0.448601140084368 OK ( 0.54 sec) multipole_charge.dbg_f_real.inp -0.445548301020534 OK ( 1.14 sec) multipole_charge.dbg_f_rec.inp -0.448621623307337 OK ( 0.57 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/Fist/regtest-1-3 (109 of 183) done in 90.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-cdft-4-1 (130 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QMMM/QS/regtest-3 C4H10-qmmm-gauss-0.inp -27.99541166135153 OK ( 6.10 sec) C4H10-qmmm-gauss-1.inp -27.99615935895866 OK ( 3.23 sec) C4H10-qmmm-gauss-2.inp -14.5644203759 OK ( 3.17 sec) C4H10-qmmm-gauss-3.inp -16.28646466218864 OK ( 6.24 sec) C4H10-qmmm-gauss-4.inp -14.20640099629950 OK ( 6.51 sec) C4H10-qmmm-gauss-5.inp -14.20640099629950 OK ( 6.40 sec) C4H10-qmmm-gauss-6.inp -14.20640099629960 OK ( 6.47 sec) C4H10-qmmm-gauss-7.inp -14.93841856898774 OK ( 6.27 sec) C4H10-qmmm-gauss-9.inp -14.5593809075 OK ( 3.30 sec) C4H10-qmmm-gauss-10.inp -58.7819435512 OK ( 4.07 sec) C4H10-qmmm-gauss-11.inp -69.4186451941 OK ( 9.82 sec) C11H24-qmmm-gauss-0.inp -27.4305594837 OK ( 10.80 sec) sio2-qmmm-gauss-1.inp -487.25602647620707 OK ( 9.64 sec) sio2-qmmm-gauss-2.inp -487.31898447629760 OK ( 9.32 sec) sio2-qmmm-gauss-3.inp -488.02714101493734 OK ( 5.29 sec) constr.inp -28.2314151412 OK ( 20.50 sec) C4H10-qmmm-gauss-12.inp -14.20640099629960 OK ( 6.33 sec) constr_hb_mm.inp -30.72831524242602 OK ( 14.69 sec) constr_hb_qm.inp -30.55019251857214 OK ( 14.59 sec) water_3_dist.inp -0.171314409831E+02 OK ( 4.12 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QMMM/QS/regtest-3 (93 of 183) done in 166.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QMMM/QS/regtest-4 (131 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-ot-refine-2 h2o_ot_chol_1.inp -17.09532117666933 OK ( 1.25 sec) h2o_ot_chol_diis_1.inp -17.13847256793130 OK ( 1.51 sec) h2o_ot_lwdn_1.inp -17.09607220195587 OK ( 1.23 sec) h2o_ot_lwdn_diis_1.inp -17.13832134599278 OK ( 1.49 sec) o2_ot_chol_1.inp -31.70785812512160 OK ( 1.61 sec) o2_ot_chol_diis_1.inp -31.82229826057908 OK ( 2.07 sec) o2_ot_lwdn_1.inp -31.70373819277020 OK ( 1.66 sec) o2_ot_lwdn_diis_1.inp -31.81621403028390 OK ( 2.08 sec) h2o_ot_precond_2.inp -15.99989407894976 OK ( 0.40 sec) h2o_ot_precond_3.inp -15.99989407894976 OK ( 0.42 sec) h2o_ot_precond_5.inp -15.99918948158304 OK ( 0.43 sec) h2o_ot_precond_6.inp -15.99918948158304 OK ( 0.43 sec) h2o_ot_precond_7.inp -15.97103079410609 OK ( 0.43 sec) h2o_ot_precond_8.inp -15.97103079410609 OK ( 0.45 sec) h2o_ot_precond_10.inp -16.03148125381919 OK ( 0.44 sec) h2o_ot_precond_11.inp -16.03148125381919 OK ( 0.44 sec) no_ot_precond_2.inp -24.42342773825243 OK ( 0.61 sec) no_ot_precond_3.inp -24.42342773825243 OK ( 0.62 sec) no_ot_precond_5.inp -24.52785846603323 OK ( 0.75 sec) no_ot_precond_6.inp -24.52785846603323 OK ( 0.73 sec) no_ot_precond_7.inp -24.50843741738434 OK ( 0.76 sec) no_ot_precond_8.inp -24.50843741738434 OK ( 0.76 sec) no_ot_precond_10.inp -24.51330398784121 OK ( 0.74 sec) no_ot_precond_11.inp -24.51330398784121 OK ( 0.75 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-ot-refine-2 (125 of 183) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/Fist/regtest-1-1 (132 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QMMM/DFTB/regtest wdim_scc.inp -4.07355023693330 OK ( 0.13 sec) wdim_nonscc.inp -4.10498450145550 OK ( 0.13 sec) wdimmc_scc.inp -4.07060757309577 OK ( 0.11 sec) wdimmc_nonscc.inp -4.10169797261566 OK ( 0.12 sec) epc_1.inp -4.07357205844602 OK ( 0.23 sec) epc_2.inp -4.07355023693330 OK ( 0.09 sec) epc_3.inp -4.10500910796088 OK ( 0.21 sec) epc_4.inp -4.07358020377115 OK ( 0.34 sec) fdeb_1.inp - OK ( 1.51 sec) fdeb_2.inp - OK ( 1.57 sec) fdeb_3.inp - OK ( 0.94 sec) fdeb_4.inp - OK ( 2.41 sec) fdeb_5.inp - OK ( 1.00 sec) fdeb_6.inp - OK ( 2.35 sec) fdeb_7.inp - OK ( 3.99 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QMMM/DFTB/regtest (128 of 183) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-chi-1 (133 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/Fist/regtest-5-vib wat_freq.inp 1736.710173 OK ( 0.31 sec) wat_freq_norot.inp 1736.710173 OK ( 0.29 sec) wat_freq_freeze.inp -37.593284 OK ( 0.17 sec) wat_mode_sel.inp - OK ( 0.15 sec) wat_mode_sel_range.inp - OK ( 0.15 sec) wat_md_vib_init.inp 167.336 OK ( 0.11 sec) ethene-vib-mode-sel-int.inp 0.005710 OK ( 0.62 sec) N3dye_geoopt.inp 0.5616272352 OK ( 83.60 sec) N3dye_vib_bfgs.inp 1503.827872 OK ( 19.20 sec) N3dye_vib_bfgs2.inp 1721.151830 OK ( 6.54 sec) N3dye_vib_inv_atoms.inp 1434.154489 OK ( 7.17 sec) N3dye_vib_restart_vec3.inp 1720.504985 OK ( 6.63 sec) N3dye_vib_restart_vec2.inp 1434.156631 OK ( 1.03 sec) N3dye_vib_restart_vec.inp 1720.504999 OK ( 6.83 sec) N3dye_vib_restart_vec4.inp 1720.506967 OK ( 0.98 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/Fist/regtest-5-vib (101 of 183) done in 140.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/Fist/regtest-14 (134 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QMMM/xTB/regtest wdim_scc.inp -5.77017237051011 OK ( 0.25 sec) wdim_nonscc.inp -5.77017237051011 OK ( 0.25 sec) wdimmc_scc.inp -5.76659939309740 OK ( 0.25 sec) wdimmc_nonscc.inp -5.76659939309740 OK ( 0.25 sec) epc_1.inp -5.77019903377017 OK ( 0.32 sec) epc_2.inp -5.77017237051011 OK ( 0.21 sec) epc_3.inp -5.77019903377017 OK ( 0.34 sec) epc_4.inp -5.77021119370205 OK ( 0.47 sec) fdeb_1.inp - OK ( 1.70 sec) fdeb_2.inp - OK ( 1.78 sec) fdeb_3.inp - OK ( 1.15 sec) fdeb_4.inp - OK ( 2.55 sec) fdeb_5.inp - OK ( 1.21 sec) fdeb_6.inp - OK ( 2.55 sec) fdeb_7.inp - OK ( 4.04 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QMMM/xTB/regtest (129 of 183) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/Fist/regtest-10 (135 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-cdft-4-3 HeH-noconstraint.inp -3.01067446615057 OK ( 7.81 sec) HeH-cdft-newton-fd1.inp -2.432124886220310 OK ( 29.89 sec) HeH-cdft-md-newton-1-1.inp -2.438122049506629 OK ( 16.30 sec) HeH-cdft-md-broyden-5-1.inp -2.438121661477661 OK ( 22.69 sec) HeH-cdft-md-broyden-5-5.inp -2.438121661477661 OK ( 21.76 sec) HeH-mixed-cdft-md-newton-1-1.inp -2.435138966301769 OK ( 22.97 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-cdft-4-3 (107 of 183) done in 125.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-ot-refine (136 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-hirshfeld htest_1.inp -17.14603641576939 OK ( 1.56 sec) htest_2.inp -17.14603641576939 OK ( 1.58 sec) htest_3.inp -17.14603641576939 OK ( 1.69 sec) htest_4.inp -17.14603641576939 OK ( 1.57 sec) htest_5.inp -17.14603641576939 OK ( 1.54 sec) htest_6.inp -17.14603641576939 OK ( 1.93 sec) htest_7.inp -17.13771713040773 OK ( 2.35 sec) htest_8.inp -17.13771713040773 OK ( 2.32 sec) htest_9.inp -17.13771713040773 OK ( 2.70 sec) hlsd_1.inp -16.81101156919301 OK ( 3.18 sec) hlsd_2.inp -16.81101156919301 OK ( 3.94 sec) hlsd_3.inp -16.81101156919301 OK ( 3.18 sec) hlsd_4.inp -16.81101156919301 OK ( 3.07 sec) hlsd_5.inp -16.81101156919301 OK ( 3.64 sec) hlsd_6.inp -16.80070757657567 OK ( 4.96 sec) hlsd_7.inp -16.80070757657567 OK ( 4.99 sec) hlsd_8.inp -16.80070757657567 OK ( 5.36 sec) hlsd_9.inp -16.80070757657567 OK ( 5.47 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-hirshfeld (121 of 183) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-cdft-1 (137 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-cdft-4-2 HeH-noconstraint.inp -3.01067446615057 OK ( 8.06 sec) HeH-cdft-newton-fd1backward.inp -2.80099354539669 OK ( 7.31 sec) HeH-cdft-newton-fd2.inp -2.71319871026390 OK ( 9.46 sec) HeH-cdft-newton-fd1central.inp -2.76357641604895 OK ( 9.49 sec) HeH-cdft-newton-ls-fd2backward.inp -2.44852992236329 OK ( 27.35 sec) HeH-cdft-newton-fd1backward-restjacobian.inp -2.80098856516492 OK ( 5.36 sec) HeH-cdft-newton-contls-fd2backward.inp -2.43211811923886 OK ( 34.20 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-cdft-4-2 (114 of 183) done in 105.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QMMM/SE/regtest_2 (138 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-nmr-5 h2o-gapw-1.inp 0.458213E+03 OK ( 8.97 sec) h2o-gapw-3.inp 0.688564E+02 OK ( 8.94 sec) h2o-gapw-4.inp 0.427748E+03 OK ( 3.58 sec) o2-gapw-uks-1.inp 0.754427E+03 OK ( 20.25 sec) o2-gapw-uks-3.inp 0.106828E+04 OK ( 20.52 sec) o2-gapw-uks-4.inp 0.766167E+03 OK ( 7.90 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-nmr-5 (118 of 183) done in 74.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-gapw-2 (139 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/NEB/regtest-4 NEB-MIXED.inp -25.75721892260920 OK ( 7.09 sec) 2gly_IT-NEB-CV.inp -1.78745287534024 OK ( 9.81 sec) 2gly_IT-NEB-CV-res.inp -1.79824935525405 OK ( 4.17 sec) UO2-2x2x2-CI-NEB-core-shell.inp -462.84379294881666 OK ( 20.73 sec) UO2-2x2x2-CI-NEB-core-shell-res.inp -462.84464138142408 OK ( 18.21 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/NEB/regtest-4 (123 of 183) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QMMM/QS/regtest-2-erf (140 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/Fist/regtest-1-1 Si_1000.inp -0.170183162315E+03 OK ( 0.32 sec) pot_input.inp 0.427871243040E-01 OK ( 0.07 sec) pot_bond.inp 0.183201063777E-01 OK ( 0.10 sec) pot_bend.inp 0.639901811696E-02 OK ( 0.10 sec) pot_ub.inp 0.295925973407E-02 OK ( 0.10 sec) pot_tor.inp 0.118778830725E-01 OK ( 0.10 sec) pot_onfo.inp -0.135101556757E-04 OK ( 0.10 sec) pot_onfo_elec.inp -0.135101556757E-04 OK ( 0.10 sec) gmax.inp -0.108299222629E+01 OK ( 0.21 sec) argon_wildcard.inp -0.209634929499E+00 OK ( 0.16 sec) argon_muc.inp -0.417066334171E+00 OK ( 1.49 sec) argon_muc-r.inp -0.419092358902E+00 OK ( 1.44 sec) argon.inp -0.211229963864E+00 OK ( 1.15 sec) argon_npt.inp -0.205974024480E+00 OK ( 1.19 sec) water_1.inp 0.374760458659E-02 OK ( 2.19 sec) water_1_res_1.inp 0.280676726224E-02 OK ( 0.27 sec) water_1_res_2.inp 0.906352439916E-02 OK ( 0.26 sec) water_1_res_3.inp 0.801094550498E-02 OK ( 0.24 sec) water_2.inp 0.268336530288E-02 OK ( 2.05 sec) water_2_rescaleF.inp 0.938701018854E+00 OK ( 2.10 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/Fist/regtest-1-1 (132 of 183) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-md-lgvregion (141 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/Fist/regtest-2 H2O-32_ewald.inp -0.611543935804E+00 OK ( 0.63 sec) H2O-32_PME.inp -0.611544181350E+00 OK ( 1.20 sec) H2O-32_SPME.inp -0.611545021294E+00 OK ( 0.57 sec) H2O-32_SPME_avg2.inp -0.605273198468E+00 OK ( 0.19 sec) H2O-32_SPME_res_1.inp -0.600749554011E+00 OK ( 0.20 sec) H2O-32_SPME_res_2.inp -0.589934803324E+00 OK ( 0.20 sec) H2O-32_SPME_res_3.inp -0.595881653299E+00 OK ( 0.21 sec) H2O-32_SPME_res_4.inp -0.608953026888E+00 OK ( 0.19 sec) H2O-32_NPT.inp -0.614523994245E+00 OK ( 0.62 sec) H2O-32_NPT_res_1.inp -0.597314905695E+00 OK ( 0.21 sec) H2O-32_NPT_res_2.inp -0.588376552563E+00 OK ( 0.61 sec) H2O-32_NPT_res_3.inp -0.601709162862E+00 OK ( 0.23 sec) H2O-32_NPT_res_4.inp -0.617383381810E+00 OK ( 0.22 sec) H2O-32_NPT_res_5.inp -0.614523994245E+00 OK ( 0.64 sec) water_IPBV.inp -0.774426618559E+01 OK ( 1.60 sec) water_IPBV_flex.inp -0.642809999235E+01 OK ( 1.38 sec) sod.inp 0.119421504330E+02 OK ( 0.28 sec) sod2.inp 0.119421504330E+02 OK ( 0.29 sec) H2O-32_SPME_fixed.inp -0.624623885392E+00 OK ( 2.00 sec) H2O-32_SPME_fixed_mol.inp -0.629346529701E+00 OK ( 1.97 sec) nacl_wat.inp -0.911029622425E+01 OK ( 6.32 sec) H2O-ST_debug.inp 0.0000019818 OK ( 14.88 sec) H2O-32_SPME_fixed_clv.inp -0.802202744326E-04 OK ( 0.78 sec) H2O-32_SPME_fixed_cross_clv.inp -0.452324222648E-02 OK ( 0.79 sec) H2O_cs_intra_debug.inp 0.00000000 OK ( 19.02 sec) H2O_cs_intra_debug.inp 0.00000157 OK ( 19.28 sec) H2O_cs_intra_geo_opt.inp -0.917699614533378 OK ( 3.24 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/Fist/regtest-2 (116 of 183) done in 89.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QMMM/QS/regtest-2-swave (142 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/Fist/regtest-14 argon-nve.inp -0.174623742212E+00 OK ( 1.17 sec) argon-nose.inp -0.169562375558E+00 OK ( 1.68 sec) argon-csvr.inp -0.170032262039E+00 OK ( 1.34 sec) argon-gle.inp -0.178882251343E+00 OK ( 1.49 sec) argon-gle_r.inp -0.170320310332E+00 OK ( 1.56 sec) water_mm3.inp 0.003534941656640 OK ( 0.01 sec) lamol.inp 0.734695738723E+00 OK ( 7.53 sec) imp_test_11.inp 0.804574647188983 OK ( 0.02 sec) imp_test_12.inp 0.804574647188983 OK ( 0.03 sec) imp_test_21.inp 0.804574647188983 OK ( 0.02 sec) imp_test_22.inp 0.804574647188983 OK ( 0.02 sec) opbend_test.inp 3.691532536434223 OK ( 0.03 sec) 11_exvdw_12_exei.inp 1.750198649929873 OK ( 0.04 sec) 11_exvdw_11_exei.inp -3.230293212724743 OK ( 0.04 sec) 12_exvdw_12_exei.inp 1.313453412771051 OK ( 0.04 sec) 12_exvdw_12_exei_list_1.inp -3.667038449883563 OK ( 0.04 sec) 12_exvdw_12_exei_list_1_check.inp -3.667038449883563 OK ( 0.04 sec) 12_exvdw_12_exei_list_2.inp 1.750198649929873 OK ( 0.04 sec) 12_exvdw_12_exei_list_2_c.inp 1.750198649929873 OK ( 0.04 sec) 12_exvdw_12_exei_list_empty.inp -3.230293212724743 OK ( 0.04 sec) H2O-1-fues.inp 0.015367750775911 OK ( 0.01 sec) ignore.inp -0.911636536623E-06 OK ( 0.14 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/Fist/regtest-14 (134 of 183) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/Fist/regtest-8 (143 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-ps-implicit-2-3 H2O_mixed_periodic_cuboidal.inp -17.23631232134794 OK ( 179.10 sec) H2O_mixed_periodic_cylindrical.inp -17.32193400041275 OK ( 75.41 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-ps-implicit-2-3 (87 of 183) done in 256.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-cdft-2 (144 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/Fist/regtest-10 ar3_angvel_zero_000.inp -0.189300330270E-03 OK ( 0.22 sec) ar3_angvel_zero_001.inp -0.281894421237E-03 OK ( 0.22 sec) ar3_angvel_zero_002.inp -0.187969911467E-03 OK ( 0.19 sec) water_2_angvel_zero_000.inp 0.419276310080E-02 OK ( 0.22 sec) water_2_angvel_zero_001.inp 0.434526284501E-02 OK ( 0.25 sec) water_2_angvel_zero_002.inp 0.654998307196E-03 OK ( 0.22 sec) nh3-meta-0.inp 0.110355972496E+00 OK ( 1.76 sec) nh3-meta-1.inp 0.239548069118E-01 OK ( 1.73 sec) nh3-meta-2.inp 0.646119453300E-02 OK ( 1.72 sec) nh3-meta-3.inp 0.256487807803E-02 OK ( 1.71 sec) nh3-meta-4.inp 0.152944525815E-01 OK ( 3.36 sec) c60_pl_pl_angl1_restr.inp -0.148068455776E+02 OK ( 2.25 sec) c60_pl_pl_angl2_restr.inp -0.147676373113E+02 OK ( 2.21 sec) c60_meta_lagr.inp -0.146982914564E+02 OK ( 0.44 sec) 2gly_mtd_rp_dp_rmsd.inp -0.286918916536E+00 OK ( 2.23 sec) 2gly_mtd_rprmsd.inp -0.283975150003E+00 OK ( 2.30 sec) 2gly_mtd_dprmsd.inp -0.287254064957E+00 OK ( 2.43 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/Fist/regtest-10 (135 of 183) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-almo-eda (145 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QMMM/QS/regtest-2-erf H2O-qmmm-gauss-14-geep-2.inp -12.90417644796691 OK ( 0.98 sec) H2O-qmmm-gauss-14-geep-3.inp -12.90712061196071 OK ( 0.99 sec) H2O-qmmm-gauss-14-geep-4.inp -12.90733560862246 OK ( 0.99 sec) H2O-qmmm-gauss-14-geep-5.inp -12.92642686633922 OK ( 0.98 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92230602230406 OK ( 1.01 sec) H2O-qmmm-gauss-14-geep-7.inp -12.91849696653665 OK ( 0.99 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91621682584684 OK ( 0.97 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91437166178599 OK ( 0.99 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91328069126080 OK ( 1.04 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91297474165067 OK ( 1.01 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91332340555361 OK ( 1.02 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91325023093563 OK ( 1.01 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91299456139047 OK ( 1.02 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91325018773840 OK ( 1.03 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91325925146545 OK ( 1.03 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91336718382166 OK ( 1.09 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91336753631511 OK ( 1.05 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QMMM/QS/regtest-2-erf (140 of 183) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/Fist/regtest-gauss (146 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QMMM/SE/regtest_2 nh3_g4x6_excl_mm.inp -0.913069017786E+01 OK ( 1.24 sec) nh3_g4x6_excl_qm.inp -0.913127863162E+01 OK ( 1.35 sec) water_colv_excl_mm.inp -0.128071776255E+02 OK ( 1.25 sec) water_colv_excl_qm.inp -0.128078086386E+02 OK ( 1.22 sec) water_fixd_excl_mm.inp -0.128094856912E+02 OK ( 1.09 sec) water_fixd_excl_qm.inp -0.128087667071E+02 OK ( 1.25 sec) water_g3x3_excl_mm.inp -0.128057061878E+02 OK ( 1.08 sec) water_g3x3_excl_qm.inp -0.128090813557E+02 OK ( 1.22 sec) Si_tersoff_qmmm.inp -3418.06809308964966 OK ( 14.49 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QMMM/SE/regtest_2 (138 of 183) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/SE/regtest-3-3 (147 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QMMM/QS/regtest-2-swave H2O-qmmm-gauss-14-geep-2.inp -12.90734521130708 OK ( 0.98 sec) H2O-qmmm-gauss-14-geep-3.inp -12.91283408329912 OK ( 1.00 sec) H2O-qmmm-gauss-14-geep-4.inp -12.91058208430419 OK ( 0.98 sec) H2O-qmmm-gauss-14-geep-5.inp -12.94682754743679 OK ( 0.96 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92452860733718 OK ( 1.00 sec) H2O-qmmm-gauss-14-geep-7.inp -12.92123918724425 OK ( 0.99 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91960951301942 OK ( 0.98 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91867786991167 OK ( 1.01 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91834967974590 OK ( 1.03 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91820135888607 OK ( 1.00 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91847144760650 OK ( 0.98 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91841635717047 OK ( 1.01 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91812153532481 OK ( 1.04 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91839103491836 OK ( 1.02 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91855954617379 OK ( 1.03 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91861259602525 OK ( 1.05 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91839462799581 OK ( 1.08 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QMMM/QS/regtest-2-swave (142 of 183) done in 24.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-bs cu2cl6_m1_std.inp -183.77482833373639 OK ( 69.22 sec) cu2cl6_m3_std.inp -169.43148292118636 OK ( 69.81 sec) cu2cl6_m1_clp6cud9.inp -183.98920658853331 OK ( 70.62 sec) cu2cl6_m3_clp6cud9.inp -183.76051966170937 OK ( 69.67 sec) o2.inp -31.67129696552937 OK ( 69.01 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-bs (77 of 183) done in 351.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-epr-2 (148 of 183) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-ot-1-vib (149 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/Fist/regtest-gauss gsscs-gsscs.inp -0.157193249321371 OK ( 0.01 sec) gss-gsscs.inp -0.178953914220066 OK ( 0.01 sec) gss-gss.inp -0.141427140569007 OK ( 0.01 sec) gss-pntcs.inp -0.166636417376163 OK ( 0.01 sec) pntcs-gsscs.inp -0.206348926910702 OK ( 0.01 sec) pntcs-pntcs.inp -0.202570939121215 OK ( 0.01 sec) pnt-gsscs.inp -0.213789292944910 OK ( 0.01 sec) pnt-gss.inp -0.191065289715061 OK ( 0.01 sec) pnt-pntcs.inp -0.206857725628395 OK ( 0.01 sec) pnt-pnt.inp -0.205901899421172 OK ( 0.01 sec) gcd.gcd.inp -0.237489897094127 OK ( 0.01 sec) gcd.pcd.inp -0.210803365501400 OK ( 0.01 sec) gc_.gcd.inp -0.195304427242750 OK ( 0.01 sec) gc_.gq_.inp -0.240496263356152 OK ( 0.01 sec) gc_.pcd.inp -0.186788602367862 OK ( 0.01 sec) g_d.g_d.inp 0.002890736790409 OK ( 0.01 sec) g_d.p_d.inp 0.001676117356686 OK ( 0.01 sec) pcd.gcd.inp -0.210803365501400 OK ( 0.02 sec) pcd.pcd.inp -0.247802765044786 OK ( 0.01 sec) pc_.gcd.inp -0.186788602367862 OK ( 0.01 sec) pc_.gq_.inp -0.212546527552354 OK ( 0.01 sec) pc_.pcd.inp -0.190337985083343 OK ( 0.01 sec) pc_.pq_.inp -0.251871329336476 OK ( 0.01 sec) p_d.g_d.inp 0.001676117356686 OK ( 0.01 sec) p_d.p_d.inp 0.003912081049702 OK ( 0.01 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/Fist/regtest-gauss (146 of 183) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-all-electron (150 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QMMM/QS/regtest-4 crys_per_qmmm.inp -0.08375440731388 OK ( 8.62 sec) crys_per_qmmm_anal.inp -0.03306937241367 OK ( 7.92 sec) crys_per_qmmm_spln.inp -0.03306936676681 OK ( 8.60 sec) crys_per_qmmm_none.inp -0.08375440731412 OK ( 5.22 sec) acn-qmmm-re.inp -14.78512402427995 OK ( 3.28 sec) acn-conn-1.inp -291.98859624036947 OK ( 12.45 sec) wat_nacl.inp -16.691503876219251 OK ( 11.34 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QMMM/QS/regtest-4 (131 of 183) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/FARMING/regtest-1 (151 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-chi-1 H2O-chi-gpw-1.inp 0.212696E+03 OK ( 9.41 sec) H2O-chi-gpw-2.inp 0.212696E+03 OK ( 9.28 sec) O2-uks-chi-gpw-1.inp 0.102373E+03 OK ( 15.80 sec) O2-uks-chi-gpw-2.inp 0.102373E+03 OK ( 15.81 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-chi-1 (133 of 183) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/FE/regtest-1 (152 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-cdft-4-1 HeH-noconstraint.inp -3.01067446615057 OK ( 8.08 sec) HeH-cdft-secant.inp -2.43380161366954 OK ( 11.90 sec) HeH-cdft-broyden-bt1.inp -2.43247404298164 OK ( 19.63 sec) HeH-cdft-broyden-bt2.inp -2.43226496743096 OK ( 19.53 sec) HeH-cdft-broyden-bt1explicit.inp -2.43270788890407 OK ( 14.05 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-cdft-4-1 (130 of 183) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/Fist/regtest-9 (153 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/SE/regtest-3-3 wfn_ex1.inp -636.12635377880827 OK ( 2.68 sec) wfn_ex2.inp -636.12635360968045 OK ( 2.42 sec) wfn_ex3.inp -636.12635356503279 OK ( 2.79 sec) wfn_ex4.inp -636.12635359101091 OK ( 3.03 sec) H2O-4.inp -636.04298707893395 OK ( 4.17 sec) LiH.inp 1.045281E+01 OK ( 3.47 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/SE/regtest-3-3 (147 of 183) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-ot-refine-3 (154 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-cdft-2 HeH-noconstraint.inp -3.01067446615058 OK ( 7.95 sec) He+-noconstraint.inp -2.05007934458371 OK ( 1.13 sec) H-noconstraint.inp -0.45734465780295 OK ( 1.24 sec) HeH-cdft-1.inp 1.200733561962 OK ( 1.22 sec) HeH-cdft-2.inp 1.599542796625 OK ( 1.33 sec) HeH-cdft-3.inp 1.415849431284 OK ( 1.22 sec) HeH-cdft-4.inp 1.707100731286 OK ( 1.35 sec) HeH-cdft-9.inp 0.000000000000 OK ( 1.47 sec) HeH-cdft-5.inp 0.1451730892948 OK ( 3.77 sec) HeH-cdft-6.inp 0.1451730892948 OK ( 3.88 sec) HeH-cdft-7.inp 0.1451730892948 OK ( 3.83 sec) HeH-cdft-8.inp 1.415849431284 OK ( 1.25 sec) HeH-cdft-10.inp 0.000000000000 OK ( 1.49 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-cdft-2 (144 of 183) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/Fist/regtest-11 (155 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/Fist/regtest-8 G87.inp -0.145433971013E+01 OK ( 6.81 sec) G87_2.inp -0.145433971013E+01 OK ( 6.69 sec) G96.inp -0.136974966200E+01 OK ( 6.71 sec) G96_ei_scale.inp -0.145768067252E+01 OK ( 6.84 sec) water.inp -0.217671791224E-04 OK ( 2.98 sec) water_vel.inp 0.326955141886E-03 OK ( 2.91 sec) water_2.inp 0.210987116850E-02 OK ( 2.93 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/Fist/regtest-8 (143 of 183) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-rtp-1 (156 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QMMM/QS/regtest-image Cu-H2-qmmm-image-1.inp -1.11673069976103 OK ( 21.39 sec) Cu-H2-qmmm-image-1-gpw.inp -1.11673069976103 OK ( 23.82 sec) Cu-H2-qmmm-image-2.inp -1.15440438006408 OK ( 22.38 sec) Cu-H2-qmmm-image-3.inp -1.11673069976121 OK ( 37.18 sec) Cu-H2-qmmm-image-4.inp -1.11520145054302 OK ( 7.42 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QMMM/QS/regtest-image (122 of 183) done in 116.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/Fist/regtest-13 (157 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/FARMING/regtest-1 farming-1.inp - OK ( 1.74 sec) farming-2.inp - OK ( 1.75 sec) farming-3.inp - OK ( 1.73 sec) farming-4.inp - OK ( 1.76 sec) farming-5.inp - OK ( 1.95 sec) farming-6.inp - OK ( 1.55 sec) farming-7.inp - OK ( 1.74 sec) farming-8.inp - OK ( 1.55 sec) farming-9.inp - OK ( 0.34 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/FARMING/regtest-1 (151 of 183) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-nmr-3 (158 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-lrigpw H2He_tz2p_lri.inp -3.85505731284046 OK ( 42.24 sec) H2_tz2p_lri_diag.inp -1.05776908391233 OK ( 13.04 sec) H2_tz2p_lri_ot.inp -1.10263848157820 OK ( 12.37 sec) O2_opt_lribas.inp 0.0001055025 OK ( 16.28 sec) O2_opt_lribas_contract.inp 0.0107132670 OK ( 16.09 sec) O2_debug_ints.inp - OK ( 14.64 sec) H2O_lri_stress.inp -17.14960221353654 OK ( 8.87 sec) H2O_lri_inv_autoselect.inp -17.14529622380373 OK ( 4.34 sec) H2O_lri_shg.inp -10.25090613732853 OK ( 6.67 sec) H2O_lri_molopt.inp -17.16068951338694 OK ( 51.36 sec) H2O_lri_ppl.inp 0.00096169 OK ( 49.44 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-lrigpw (96 of 183) done in 240.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/NEB/regtest-2 (159 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-ot-refine h2o_ot_refine_1.inp -17.15555830622523 OK ( 3.80 sec) h2o_ot_refine_2.inp -17.09533893326596 OK ( 3.79 sec) h2o_ot_refine_diis_1.inp -17.16034285285233 OK ( 4.30 sec) h2o_ot_refine_diis_2.inp -17.13286784413786 OK ( 4.33 sec) o2_ot_refine_1.inp -31.50322326962441 OK ( 6.22 sec) o2_ot_refine_2.inp -31.29867256671142 OK ( 6.43 sec) o2_ot_refine_diis_1.inp -31.68975974949590 OK ( 7.57 sec) o2_ot_refine_diis_2.inp -31.26277230138732 OK ( 7.32 sec) ethylene_l1_loc.inp 0.4063601640E+02 OK ( 7.70 sec) o2_ot_refine_roks.inp -31.23722653728601 OK ( 6.25 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-ot-refine (136 of 183) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-cdft-3-1 (160 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-md-lgvregion langevin_regions-1.inp -34.28350376127467 OK ( 7.26 sec) langevin_regions-2.inp -34.29677997265435 OK ( 7.09 sec) langevin_regions-3.inp -34.28350376127467 OK ( 7.04 sec) langevin_regions-4.inp -34.28727275621164 OK ( 7.40 sec) langevin_regions-5.inp -34.36743837328395 OK ( 7.97 sec) langevin_regions-6.inp -34.36335765695708 OK ( 8.00 sec) langevin_regions-7.inp -34.37404052082772 OK ( 7.84 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-md-lgvregion (141 of 183) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-mom-1 (161 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/Fist/regtest-9 H2O-32_NVT_CSVR_globF.inp -0.594494369558E+00 OK ( 1.00 sec) H2O-32_NVT_CSVR_glob.inp -0.606158760439E+00 OK ( 0.59 sec) H2O-32_NVT_CSVR_globR.inp -0.594494370364E+00 OK ( 0.53 sec) H2O-32_NVT_CSVR_massF.inp -0.403115665698E+00 OK ( 1.03 sec) H2O-32_NVT_CSVR_mass.inp -0.441280362084E+00 OK ( 0.74 sec) H2O-32_NVT_CSVR_massR.inp -0.403115665698E+00 OK ( 0.59 sec) H2O-32_NVT_CSVR_molF.inp -0.606477300601E+00 OK ( 0.99 sec) H2O-32_NVT_CSVR_mol.inp -0.608903932690E+00 OK ( 0.59 sec) H2O-32_NVT_CSVR_molR.inp -0.606477301121E+00 OK ( 0.54 sec) H2O-32_NPT_CVSR.inp -0.599486060226E+00 OK ( 0.66 sec) H2O-32_NPT_CVSR_R.inp -0.603458129778E+00 OK ( 0.62 sec) H2O-32_NPT_CVSR_NOSE.inp -0.598703932963E+00 OK ( 0.67 sec) H2O-32_NPT_CVSR_NOSE_R.inp -0.609158139561E+00 OK ( 0.60 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/Fist/regtest-9 (153 of 183) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/NEB/regtest-1 (162 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-gpw-2-1 H2-vib.inp 3855.524137 OK ( 38.24 sec) H2-vib_tc.inp -5.75148845 OK ( 37.78 sec) H2O-2.inp -17.14619644954590 OK ( 3.91 sec) H2O-3.inp -17.14553123459409 OK ( 4.29 sec) H2O-4.inp -17.14677584574921 OK ( 4.23 sec) ZrO.inp -62.20520122489678 OK ( 2.29 sec) Ar-12.inp -21.04251999575906 OK ( 4.87 sec) Ar-13.inp -21.12624107439709 OK ( 4.35 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-gpw-2-1 (126 of 183) done in 104.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-pao-3 (163 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-cdft-1 water-noconstraint.inp -17.09249024668712 OK ( 10.84 sec) water-cdft-1.inp 7.980507208154 OK ( 1.68 sec) water-cdft-2.inp 7.980507208154 OK ( 1.66 sec) water-cdft-3.inp 7.980507208154 OK ( 1.68 sec) water-cdft-4.inp 7.980507208154 OK ( 1.64 sec) water-cdft-5.inp 7.980507208154 OK ( 1.64 sec) water-cdft-6.inp 7.980507208154 OK ( 1.64 sec) water-cdft-9.inp 9.993315307080 OK ( 36.62 sec) water-cdft-7.inp 7.895327942825 OK ( 1.60 sec) water-cdft-8.inp 7.980463707323 OK ( 1.62 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-cdft-1 (137 of 183) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/optimize_input/regtest-1 (164 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/Fist/regtest-11 H2O-32_NVT_CSVR_gen1.inp -0.609208076083E+00 OK ( 0.53 sec) H2O-32_NVT_CSVR_gen2.inp -0.532133592588E+00 OK ( 0.53 sec) H2O-32_NVT_CSVR_gen3.inp -0.500113893497E+00 OK ( 0.53 sec) H2O-32_NVT_NOSE_gen_noCNS0.inp -0.492823650978E+00 OK ( 0.53 sec) H2O-32_NVT_CSVR_gen_noCNS1.inp -0.509272888286E+00 OK ( 0.57 sec) H2O-32_NVT_CSVR_gen_noCNS1_R.inp -0.458244617541E+00 OK ( 0.53 sec) H2O-32_NVT_CSVR_gen_noCNS2.inp -0.505086327342E+00 OK ( 0.57 sec) H2O-32_NVT_CSVR_gen_noCNS2_R.inp -0.448996689945E+00 OK ( 0.54 sec) H2O-32_NVT_NOSE_gen_noCNS1.inp -0.495791635301E+00 OK ( 0.56 sec) H2O-32_NVT_NOSE_gen_noCNS1_R.inp -0.494111874054E+00 OK ( 0.53 sec) H2O-32_NVT_NOSE_gen_noCNS2.inp -0.484511068410E+00 OK ( 0.56 sec) H2O-32_NVT_NOSE_gen_noCNS2_R.inp -0.470407397710E+00 OK ( 0.59 sec) H2O-32_NVT_CSVR_gen_noCNS3.inp -0.505086327342E+00 OK ( 0.51 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/Fist/regtest-11 (155 of 183) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-spin-spin-1 (165 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/optimize_input/regtest-1 argon-ref.inp - OK ( 0.12 sec) driver.inp 0.1072347063760515E+03 OK ( 0.41 sec) driver-restart.inp 0.1076965059321589E+03 OK ( 0.77 sec) driver-stride.inp 0.1072343388958499E+03 OK ( 0.25 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/optimize_input/regtest-1 (164 of 183) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-properties/resp (166 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-meta H2O-IP-meta.inp -0.171588390000E+02 OK ( 96.68 sec) acid_water_meta.inp -79.84585655592815 OK ( 26.82 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-meta (124 of 183) done in 125.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-nmr-2 (167 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-ot-refine-3 h2o_ot_lwdn_on_the_fly_l1.inp -17.13045715681653 OK ( 2.16 sec) h2o_ot_poly_on_the_fly_l1.inp -17.13045715681653 OK ( 2.27 sec) o2_ot_lwdn_on_the_fly_l1.inp -31.70815200231908 OK ( 3.15 sec) o2_ot_poly_on_the_fly_l1.inp -31.70815200231908 OK ( 3.11 sec) h2o_ot_refine_3.inp -17.08884672062652 OK ( 1.27 sec) h2o_ot_refine_4.inp -17.11857283462034 OK ( 1.27 sec) o2_ot_refine_3.inp -31.60858514412411 OK ( 1.76 sec) o2_ot_refine_4.inp -31.58768162894825 OK ( 1.70 sec) h2o_ot_precond_1.inp -16.05766867320427 OK ( 0.53 sec) h2o_ot_precond_2.inp -16.06790080245652 OK ( 0.43 sec) h2o_ot_precond_3.inp -16.02559849773784 OK ( 0.54 sec) h2o_ot_precond_4.inp -15.85782186381702 OK ( 0.45 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-ot-refine-3 (154 of 183) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/SE/regtest-3-1 (168 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-dft-vdw-corr-1 ch4-ch4-gpw-vdw.inp -16.132333052094019 OK ( 17.82 sec) dftd2_t1.inp -0.00291071418172 OK ( 1.29 sec) dftd2_t2.inp -0.00000858060151 OK ( 0.09 sec) dftd2_t3.inp -0.00013165830869 OK ( 0.10 sec) dftd2_t4.inp -0.02785607360072 OK ( 12.06 sec) dftd3_t1.inp -0.00147685198763 OK ( 1.48 sec) dftd3_t2.inp -0.00006284604445 OK ( 0.22 sec) dftd3_t3.inp -0.00021588485204 OK ( 1.21 sec) dftd3src1.inp -0.02610167828267 OK ( 21.99 sec) dftd3src2.inp -0.01190472609911 OK ( 48.95 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-dft-vdw-corr-1 (127 of 183) done in 110.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/Fist/regtest-field (169 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/Fist/regtest-13 pc-222.inp -0.105177118522E+02 OK ( 17.06 sec) check_ex_14.inp 0.005020140884419 OK ( 0.11 sec) test_ex_14.inp 0.005020140884419 OK ( 0.11 sec) si_muc_cell_opt.inp -2.7222286209 OK ( 0.13 sec) H2O2_auto_excl.inp 1.344430914415782 OK ( 0.01 sec) H2O2_topo_excl.inp 1.351188670996930 OK ( 0.01 sec) SF6_auto_excl.inp 0.036554090374405 OK ( 0.01 sec) SF6_topo_excl.inp 0.050504879801888 OK ( 0.01 sec) Pt_1H2O_eam_tersoff.inp -0.323317211983553 OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/Fist/regtest-13 (157 of 183) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/FE/regtest-3 (170 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-epr-2 NO2-EPR-1.inp -0.344563E-02 OK ( 15.94 sec) NO2-EPR-2.inp -0.252817E-02 OK ( 10.41 sec) NO2-EPR-3.inp -0.358602E-02 OK ( 11.75 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-epr-2 (148 of 183) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-optbas (171 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-pao-3 He_ref.inp -2.889334869153456 OK ( 4.22 sec) He_pao_initguess_exp.inp -2.888972913350900 OK ( 2.20 sec) He_pao_initguess_fock.inp -2.888972913350900 OK ( 2.21 sec) He_pao_initguess_rotinv.inp -2.888972913350900 OK ( 2.26 sec) He_pao_initguess_gth.inp -2.888972913350900 OK ( 2.27 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-pao-3 (163 of 183) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-linearscaling (172 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/NEB/regtest-1 2gly_B-NEB.inp -0.25722568775253 OK ( 4.10 sec) 2gly_CI-NEB.inp -0.18925537289845 OK ( 4.09 sec) 2gly_EB-NEB.inp 49.32408422891447 OK ( 4.09 sec) 2gly_IT-NEB.inp 0.38518828458659 OK ( 3.50 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/NEB/regtest-1 (162 of 183) done in 19.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/Fist/regtest-field efield.inp - OK ( 0.49 sec) dfield.inp - OK ( 0.26 sec) efield_md.inp 0.374760458659E-02 OK ( 2.06 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/Fist/regtest-field (169 of 183) done in 5.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/NEB/regtest-2 2gly_DIIS-OEP-NEB.inp -1.27851383604437 OK ( 4.54 sec) 2gly_DIIS-NEB.inp -2.62726002520186 OK ( 3.31 sec) 2gly_DIIS-SD-NEB.inp -0.92697352460281 OK ( 2.38 sec) 2gly_DIIS-SD-2.inp -1.06490775790870 OK ( 3.39 sec) 2gly_DIIS-DNEB.inp -1.91989337360981 OK ( 3.21 sec) 2gly_DIIS-SM.inp 1.75820641299369 OK ( 3.25 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/NEB/regtest-2 (159 of 183) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/SWARM/regtest-glbopt-1 (173 of 183) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/TAMC/regtest (174 of 183) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS (175 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-gapw-2 Li-ROKS.inp -7.33891040994163 OK ( 6.85 sec) NO2-ROKS.inp -203.77833570926927 OK ( 21.69 sec) C-levelshift.inp -37.44694658478161 OK ( 7.57 sec) H2-pbe-restart-run.inp -0.60698327541571 OK ( 30.93 sec) H2-pbe-restart-rerun.inp -0.60698327541577 OK ( 6.43 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-gapw-2 (139 of 183) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/NEB/regtest-3 (176 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/SE/regtest-3-1 H2O-MNDO-2.inp -351.42145109555827 OK ( 1.06 sec) H-0.inp -0.319258384771667 OK ( 0.09 sec) H2-0.inp -0.993280881213762 OK ( 0.23 sec) H2.inp -0.037305167769230 OK ( 0.28 sec) H2O-MNDO.inp -12.913048351744976 OK ( 1.39 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/SE/regtest-3-1 (168 of 183) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-lsroks (177 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-rtp-1 H2plus-rtp.inp -0.52809706564988 OK ( 5.92 sec) H2plus-rtp-1.inp -0.52809706564988 OK ( 2.79 sec) H2-rtp.inp -0.90223968349591 OK ( 3.46 sec) H2-emd.inp -0.902240019418E+00 OK ( 4.52 sec) H2plus-emd-1.inp -0.650541653984E+00 OK ( 3.69 sec) H2plus-emd.inp -0.640455127882E+00 OK ( 6.12 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-rtp-1 (156 of 183) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QMMM/QS/regtest-lrigpw (178 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/FE/regtest-1 Solv_alch_chng.inp -0.736767743388E+01 OK ( 13.41 sec) Solv_alch_chng_dist.inp -0.736767743388E+01 OK ( 13.42 sec) Solv_alch_chng_simpl.inp -0.736767743388E+01 OK ( 13.33 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/FE/regtest-1 (152 of 183) done in 43.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/SWARM/regtest-glbopt-1 LJ10_minhop_1.inp -0.26595092E-01 OK ( 0.42 sec) LJ10_minhop_2.inp -0.28421848E-01 OK ( 0.29 sec) LJ10_mincrawl_1.inp -0.28422127E-01 OK ( 1.27 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/SWARM/regtest-glbopt-1 (173 of 183) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/FE/regtest-2 (179 of 183) Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-sto (180 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-spin-spin-1 ch4-gapw-issc-1.inp - OK ( 2.78 sec) ch4-gapw-issc-2.inp 0.1124123675275489E+01 OK ( 2.98 sec) no-gapw-issc-1.inp 0.2411285288348623E+03 OK ( 4.54 sec) nh3-issc-op-1.inp 0.1840828423510557E+02 OK ( 2.02 sec) ch4-gapw-issc-pso-1.inp 0.386542E+01 OK ( 2.95 sec) he-polar-1.inp 0.136258E+02 OK ( 0.93 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-spin-spin-1 (165 of 183) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-dm-ls-scf-4 (181 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-gpw-6-4 c8_kerker_gapw.inp -42.05131513664197 OK ( 17.18 sec) c8_broy.inp -43.77621008751552 OK ( 18.32 sec) c8_broy_gop.inp -44.22132785405599 OK ( 32.71 sec) c8_broy_gapw.inp -41.31719460954841 OK ( 33.70 sec) c8_broy_gapw_gop.inp -41.82739236902548 OK ( 63.88 sec) Ne_nlcc_md.inp -70.15254024270199 OK ( 31.34 sec) c8_broy_elpa.inp -43.77621008751552 OK ( 18.10 sec) Ne_GAPW_nlcc_md.inp -70.17028025545551 OK ( 32.35 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-gpw-6-4 (99 of 183) done in 251.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-almo-trustr (182 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-stress LiH-stress-lda-rks.inp 1.432173E-02 OK ( 19.83 sec) LiH-stress-lda-uks.inp -5.413E-02 OK ( 26.38 sec) LiH-stress-pbe-rks.inp 3.105924E-01 OK ( 27.52 sec) LiH-stress-pbe-uks.inp 1.151E-01 OK ( 46.50 sec) SiC-stress-pbe-nlcc.inp -1.846324E+01 OK ( 24.47 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-stress (120 of 183) done in 147.00 sec Starting regression tests in /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-nlmo (183 of 183) >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-properties/resp CH3OH_nonperiodic.inp 4.418290 OK ( 2.02 sec) CH3OH_periodic.inp 2.456029 OK ( 1.92 sec) graphite.inp -1.073313 OK ( 5.78 sec) CH3OH_periodic_repeat.inp -4.871712 OK ( 2.01 sec) graphite_REPEAT.inp 0.006058 OK ( 5.71 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-properties/resp (166 of 183) done in 20.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/NEB/regtest-3 2gly_IT-NEB.inp -0.25218198664306 OK ( 3.34 sec) 2gly_IT-NEB-res.inp 0.38518828458658 OK ( 3.23 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/NEB/regtest-3 (176 of 183) done in 9.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-linearscaling test-shrt.inp - OK ( 2.74 sec) w3-filter.inp -51.14051793380916 OK ( 5.16 sec) w3-filter-2.inp -78.30555080270766 OK ( 1.85 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-linearscaling (172 of 183) done in 12.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QMMM/QS/regtest-lrigpw C11H24-qmmm-gauss-0-lrigpw.inp -28.00745026095935 OK ( 7.38 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QMMM/QS/regtest-lrigpw (178 of 183) done in 9.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/FE/regtest-2 Solv_alch_chng.inp -0.732003926645E+01 OK ( 8.28 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/FE/regtest-2 (179 of 183) done in 9.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/FE/regtest-3 Solv_alch_chng.inp -0.729721409708E+01 OK ( 9.59 sec) Solv_alch_chng_res.inp -0.714137181196E+01 OK ( 4.51 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/FE/regtest-3 (170 of 183) done in 16.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-nmr-3 ch2o-nmr-nics-1.inp 0.189644E+04 OK ( 19.54 sec) h2o-nmr-nics-1.inp 0.624978E+02 OK ( 9.63 sec) no-gapw-nics.inp 0.165144E+05 OK ( 5.84 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-nmr-3 (158 of 183) done in 37.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-lsroks O2.inp -31.43642997434293 OK ( 11.93 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-lsroks (177 of 183) done in 14.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-almo-eda almo-eda-x.inp -85.963743073641197 OK ( 68.71 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-almo-eda (145 of 183) done in 70.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-cdft-3-1 HeH-noconstraint.inp -3.01067446615057 OK ( 7.95 sec) HeH-cdft-state-1.inp 0.048406444550 OK ( 10.88 sec) HeH-cdft-state-2-reversed.inp -1.819391902440 OK ( 11.70 sec) HeH-mixed-cdft-reversed-1.inp 616.641603575093 OK ( 2.34 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-cdft-3-1 (160 of 183) done in 36.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-nmr-2 He_nmr_full.inp 0.198893E+03 OK ( 17.78 sec) he2_bug_disp.inp 0.144732E+03 OK ( 4.70 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-nmr-2 (167 of 183) done in 24.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-mom-1 h2o_pbe_gs.inp -17.22362524416963 OK ( 4.88 sec) h2o_pbe_mom_s1.inp -16.95846444424902 OK ( 4.41 sec) h2o_pbe_mom_s2.inp -16.85959056542187 OK ( 4.93 sec) h2o_pbe_mom_s3.inp -16.81975343064440 OK ( 4.46 sec) h2o_pbe_t1.inp -16.96729857609426 OK ( 5.84 sec) h2o_pbe_mom_t2.inp -16.87080862223540 OK ( 4.04 sec) h2o_pbe_mom_t3.inp -16.82720533369757 OK ( 3.76 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-mom-1 (161 of 183) done in 36.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-optbas H2O-ref.inp -17.02896604845328 OK ( 9.06 sec) opt-1.inp -.46916008E+03 OK ( 10.58 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-optbas (171 of 183) done in 21.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-gpw-7 si8_pmix_otdiag.inp -30.94979216396056 OK ( 39.33 sec) si8_broy_kry.inp -31.06534449829199 OK ( 60.16 sec) si8_broy_kry_r.inp -31.06537126804824 OK ( 115.61 sec) H2O-meta-mindisp.inp -0.171442928644E+02 OK ( 21.99 sec) H2O-meta-mindisp2.inp -0.171500041399E+02 OK ( 24.38 sec) si8_broy_lsd.inp -31.14863007675822 OK ( 77.36 sec) md-01.inp -0.116386167908E+01 OK ( 28.75 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-gpw-7 (80 of 183) done in 371.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/TAMC/regtest dimer.inp -31.336010775825272 OK ( 20.51 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/TAMC/regtest (174 of 183) done in 22.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-all-electron H2O-xrd.inp -9.9999991403 OK ( 12.80 sec) H2O-rhotot-cube.inp -9.9999990366 OK ( 16.29 sec) NO2-rhotot-cube.inp -1.0000002244 OK ( 33.80 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-all-electron (150 of 183) done in 65.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS C.inp -5.33863059845551 OK ( 23.31 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS (175 of 183) done in 24.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-gpw-6-3 si8_lsd_broy_wc_rst.inp 2111.2148552776 OK ( 45.91 sec) si8_lsd_broy_wc_list.inp 992.1692767112 OK ( 47.05 sec) si8_lsd_broy_wc_list_rst.inp 991.9475503568 OK ( 45.76 sec) si8_lsd_broy_fm0.2.inp -0.049499 OK ( 45.66 sec) c8_kerker.inp -44.11857062837847 OK ( 9.51 sec) c8_pmix.inp -43.56688833744321 OK ( 8.42 sec) c8_pmix_gapw.inp -41.11266625407769 OK ( 10.95 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-gpw-6-3 (111 of 183) done in 217.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-gapw-3 CO.inp -113.27555193628889 OK ( 28.70 sec) CO_xastpxhh.inp -103.60211898340697 OK ( 86.81 sec) CO_xastpval.inp -113.27555193676132 OK ( 4.23 sec) CO_xastpxhh_loclist.inp -89.94440214348587 OK ( 16.70 sec) CO_xes_core1homo0.inp -112.77416154443726 OK ( 38.16 sec) CO_xes_core0.5.inp -103.51266887220316 OK ( 70.04 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-gapw-3 (104 of 183) done in 248.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-sto H2O_t1.inp -75.65968909942856 OK ( 21.77 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-sto (180 of 183) done in 23.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QMMM/QS/regtest-shell-pol input_rigid.inp -178.836492429147029 OK ( 88.32 sec) input_shell.inp -178.836492432677943 OK ( 81.86 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QMMM/QS/regtest-shell-pol (119 of 183) done in 172.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-gpw-5 si8_pmix.inp -31.29234300646946 OK ( 39.27 sec) si8_kerker.inp -31.15224294850918 OK ( 39.23 sec) si8_pulay.inp -31.16058546016104 OK ( 39.96 sec) si8_broy.inp -31.14863007616835 OK ( 38.73 sec) si8_pulay_md.inp -31.16148751725105 OK ( 141.15 sec) si8_pulay_skip.inp -31.16145405088852 OK ( 74.26 sec) si8_pulay_reduce.inp -31.16058546016115 OK ( 39.09 sec) si8_pulay_restore.inp -31.16058546016104 OK ( 38.91 sec) si8_pulay_inverse.inp -31.16058546016185 OK ( 39.11 sec) si8_pulay_inv_dbcsr.inp -31.16058546015979 OK ( 39.13 sec) si8_pulay_off.inp -33.01431207828640 OK ( 39.22 sec) si8_pmix_nosmear_mocubes.inp -31.18760296982245 OK ( 39.11 sec) si8_pulay_mocubes.inp -31.16058546016104 OK ( 39.30 sec) si7c_kerker_test4.inp -32.89092890918083 OK ( 42.97 sec) si7c_kerker_test4_nopmix.inp -32.96309487108209 OK ( 43.53 sec) si7c_pulay_gapw.inp -32.83710556023740 OK ( 58.61 sec) si7c_broy_gapw.inp -32.76991775855262 OK ( 67.47 sec) si7c_broy_gapw_a04_atomic.inp -32.83664474205779 OK ( 83.57 sec) si7c_broy_gapw_a04_restart.inp -32.70494373736450 OK ( 13.04 sec) si7c_broy_gapw_a04_nopmix.inp -32.84202168871438 OK ( 78.53 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-gpw-5 (26 of 183) done in 1043.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-gpw-8 bug_ai_moments.inp 0.28412117 OK ( 2.15 sec) si8_broy_stm.inp -30.92831595105481 OK ( 32.96 sec) si8_broy_wc.inp 1902.3461714261 OK ( 23.63 sec) si8_broy_wc_crazy.inp 149.4750128521 OK ( 24.09 sec) si8_broy_wc_crazy_ene.inp 154.1072048901 OK ( 24.23 sec) si8_broy_dav_t300.inp -30.97124289400891 OK ( 39.27 sec) si8_broy_dav_t300_r.inp -31.06536104799941 OK ( 60.05 sec) si8_broy_dav_t5000_r.inp -31.15851464086982 OK ( 39.68 sec) si8_broy_dav_t300_lsd.inp -30.97300207092929 OK ( 78.03 sec) si8_broy_std_md.inp -31.06548770704122 OK ( 95.18 sec) si8_broy_dav_md.inp -31.07283550679375 OK ( 95.31 sec) si8_broy_davsparse_md.inp -31.06607603272749 OK ( 88.44 sec) si8_broy_ch.inp -30.95911274380951 OK ( 80.20 sec) mao_1.inp -34.30168601782077 OK ( 52.12 sec) mao_2.inp -34.30168601782077 OK ( 52.67 sec) mao_3.inp -34.30168601782077 OK ( 53.87 sec) mao_4.inp -16.76483187199738 OK ( 53.01 sec) mao_5.inp -17.15424637319664 OK ( 14.93 sec) local_energy.inp -34.30165995964970 OK ( 19.62 sec) local_stress.inp -31.06560242710609 OK ( 115.98 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-gpw-8 (23 of 183) done in 1054.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-dm-ls-scf-4 H2O-dft-ls-DEFAULTS.inp -17.031737705902106 OK ( 3.45 sec) H2O-dft-ls-NEWTONSCHULZ.inp -17.031737705902106 OK ( 3.42 sec) H2O-dft-ls-PROOT3.inp -17.031737715849737 OK ( 3.37 sec) H2O-dft-ls-PROOT4.inp -17.031737702667684 OK ( 3.31 sec) H2O-dft-ls-PROOT5.inp -17.031737600341962 OK ( 2.94 sec) H2O-dft-ls-NEWTONSCHULZ3.inp -17.031737706145982 OK ( 2.37 sec) H2O-dft-ls-NEWTONSCHULZ4.inp -17.031737706145982 OK ( 2.35 sec) H2O-dft-ls-NEWTONSCHULZ5.inp -17.031737706145982 OK ( 2.36 sec) H2O-dft-ls-NEWTONSCHULZ6.inp -17.031737706145911 OK ( 2.37 sec) H2O-dft-ls-NEWTONSCHULZ7.inp -17.031737706152423 OK ( 2.36 sec) H2O-dft-ls-NEWTONSCHULZ-SYMMETRIC.inp -17.031737705902103 OK ( 2.37 sec) H2O-dft-ls-SUBMATRIX-NS.inp -17.031737705902106 OK ( 2.34 sec) H2O-dft-ls-SUBMATRIX-NS3.inp -17.031737706145986 OK ( 2.35 sec) H2O-dft-ls-SUBMATRIX-DIRECT.inp -17.031737706145982 OK ( 2.38 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-dm-ls-scf-4 (181 of 183) done in 42.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-ot-1-vib H2O-VIB-MS-INT-1.inp 0.010078 OK ( 7.37 sec) H2O-VIB-MS-INT-2.inp 0.010078 OK ( 7.43 sec) vib-mixed.inp 2160.694012 OK ( 15.87 sec) dip-mixed.inp -17.248506334900561 OK ( 3.81 sec) vib-int-mixed.inp 2284.491113 OK ( 52.00 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-ot-1-vib (149 of 183) done in 90.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-gapw-1 CO.inp -110.24233125204599 OK ( 2.47 sec) CO_xastphh.inp -100.25171072119112 OK ( 5.36 sec) CO_xastphh_r.inp -90.51322995242262 OK ( 10.99 sec) CO_xastpfh.inp -79.09997117400115 OK ( 15.77 sec) CH3SH_xastpfh_overlap.inp -430.51912534155122 OK ( 127.25 sec) CH3SH_xastpfh_list.inp -430.51907934798226 OK ( 35.70 sec) c8_pmix_gapw_all.inp -302.63376739633401 OK ( 84.60 sec) c8_pmix_gapw_all_xashh.inp -297.77088288745551 OK ( 62.43 sec) c8_broy_gapw_all.inp -303.76231051467499 OK ( 16.68 sec) c8_broy_gapw_all_xashh.inp -296.95066303779129 OK ( 165.21 sec) CO_xastpfh_gsot.inp -79.09997113686428 OK ( 16.48 sec) CO_xastpflex.inp -104.77564814885341 OK ( 50.46 sec) CO_xastpflex_c0.3l0.7.inp -96.35063171379082 OK ( 5.61 sec) CO_xastpflex_c0.3.inp -96.24333752602267 OK ( 5.59 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-gapw-1 (62 of 183) done in 610.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-lrigpw-2 2H2O_dpa_1.inp -34.38599911688889 OK ( 45.46 sec) 2H2O_dpa_2.inp -34.38595023780498 OK ( 45.16 sec) 2H2O_dpa_3.inp -34.38555820823571 OK ( 49.66 sec) 2H2O_dpa_4.inp -34.32111698098724 OK ( 40.75 sec) 2H2O_dpa_5.inp -34.38555809917536 OK ( 77.56 sec) 2H2O_dpa_6.inp -34.32111665075588 OK ( 48.61 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-lrigpw-2 (97 of 183) done in 311.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-dft-filtermat Si_bulk8.inp -31.297821641261432 OK ( 96.92 sec) Si_bulk8-2.inp -31.297821641261432 OK ( 96.62 sec) Si_bulk8-3.inp -31.297821641266385 OK ( 97.26 sec) Si_bulk8-4.inp -31.297821641256903 OK ( 96.47 sec) Si_bulk8-5.inp -31.297821639384708 OK ( 71.67 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-dft-filtermat (78 of 183) done in 461.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-almo-2 almo-fullx.inp -137.653869649992117 OK ( 25.35 sec) almo-no-deloc.inp -137.557304848837816 OK ( 23.73 sec) s-almo-no-deloc.inp -376.101195076451120 OK ( 29.93 sec) s-almo-no-deloc-odd-ne.inp -115.255611348790495 OK ( 30.89 sec) FH-chain.inp -98.108319996671980 OK ( 25.32 sec) ion-pair.inp -115.006279649271050 OK ( 258.59 sec) LiF.inp -127.539319485642338 OK ( 142.69 sec) zero-electron-frag.inp -98.728605260047175 OK ( 43.97 sec) matrix-iterate.inp -127.379124535900843 OK ( 157.50 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-almo-2 (53 of 183) done in 742.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-nlmo pipek_C6H6.inp 177.2020586640 OK ( 55.03 sec) Si-nlmos.inp 118.5296581594 OK ( 54.85 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-nlmo (183 of 183) done in 112.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-almo-trustr BN-cg.inp -101.701385613578907 OK ( 67.30 sec) FHchain-dogleg.inp -99.282920716902652 OK ( 66.43 sec) water-ionic-md-cauchy.inp -33.942336572891435 OK ( 17.33 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-almo-trustr (182 of 183) done in 153.00 sec >>> /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-kp-2 Ar_1.inp - OK ( 154.05 sec) Ar_2.inp -1055.79170847233809 OK ( 19.89 sec) Ar_3.inp -1055.30526447111038 OK ( 19.90 sec) Al_1_4.inp -8.27931596226320 OK ( 174.39 sec) H_sym.inp - OK ( 3.30 sec) cc1.inp -45.64761389790354 OK ( 207.29 sec) cc2.inp -46.03625569798405 OK ( 212.31 sec) C_bs.inp -11.26359819449280 OK ( 9.56 sec) C_band1.inp -45.08915810859659 OK ( 79.01 sec) C_band2.inp -45.08915810859659 OK ( 78.18 sec) C_band3.inp -45.08903830930124 OK ( 102.09 sec) ccn1.inp 12.8456 OK ( 48.27 sec) ccn2.inp 12.8456 OK ( 57.87 sec) ccn3.inp 3.7586 OK ( 26.53 sec) ccn4.inp 3.7586 OK ( 31.94 sec) cc2_lri.inp -55.63725191707456 OK ( 63.24 sec) <<< /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/tests/QS/regtest-kp-2 (18 of 183) done in 1294.00 sec -------------------------------------------------------------------------- -------------------------------------------------------------------------- regtesting location summary file: /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2020-04-08_19-42-24 regtesting location last dir: /workspace/cp2k/regtesting/minimal/sdbg/LAST-minimal-sdbg --------------------------------- Timings -------------------------------- Plot: name="timings", title="Timing Distribution", ylabel="time [s]" PlotPoint: name="100th_percentile", plot="timings", label="100th %ile", y=371.32, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=142.7274, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=96.9336, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=60.189, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=32.47, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=12.93, yerr=0.0 --------------------------------- Summary -------------------------------- Number of FAILED tests 0 Number of WRONG tests 0 Number of CORRECT tests 2799 Total number of tests 2799 GREPME 0 0 2799 0 2799 X Summary: correct: 2799 / 2799; 22min Status: OK -------------------------------------------------------------------------- Regtest took 1306.00 seconds. -------------------------------------------------------------------------- Wed Apr 8 20:04:09 UTC 2020 *************************** testing ended ******************************** EndDate: 2020-04-08 20:04:09+00:00