StartDate: 2019-04-20 11:11:50+00:00 CpuId: Intel Core i7-5000 Extreme Edition (Haswell R2) / Xeon E5-x600 / Xeon E5-4800 / Xeon E5-8800 v3 (Haswell-EP), 22nm Trying to pull image cp2k-toolchain... success :-) Trying to pull image cp2k-i-pi... success :-) #################### Running Image cp2k-i-pi #################### ========== Fetching Git Commit ========== From https://github.com/cp2k/cp2k * branch 9b854928f9428404e08014e66c830cb9ebc75b77 -> FETCH_HEAD HEAD is now at 9b85492 Docker: Simplify ci_entrypoint.sh after CI refactoring CommitSHA: 9b854928f9428404e08014e66c830cb9ebc75b77 CommitTime: 2019-04-19 21:35:02 +0200 CommitAuthor: Ole Schütt CommitSubject: Docker: Simplify ci_entrypoint.sh after CI refactoring ========== Running Test ========== ========== Compiling CP2K ========== Discovering programs ... make -C /workspace/cp2k/exts/dbcsr \ INCLUDEMAKE=/workspace/cp2k/arch/local.pdbg \ LIBDIR=/workspace/cp2k/lib/local/pdbg/exts/dbcsr \ OBJDIR=/workspace/cp2k/obj/local/pdbg/exts/dbcsr \ FYPPEXE=/workspace/cp2k/tools/build_utils/fypp Removing stale archives for pdbg ... Resolving dependencies for pdbg ... Removing stale archives ... Resolving dependencies ... Updating archive /workspace/cp2k/lib/local/pdbg/exts/dbcsr/libdbcsr.a ar: creating /workspace/cp2k/lib/local/pdbg/exts/dbcsr/libdbcsr.a Updating archive /workspace/cp2k/lib/local/pdbg/libcp2kgrid.a Updating archive /workspace/cp2k/lib/local/pdbg/libdbcsrx.a Updating archive /workspace/cp2k/lib/local/pdbg/libcp2khfxbase.a Updating archive /workspace/cp2k/lib/local/pdbg/libcp2kmpiwrap.a Updating archive /workspace/cp2k/lib/local/pdbg/libcp2kbase.a ar: creating /workspace/cp2k/lib/local/pdbg/libcp2kgrid.a ar: creating /workspace/cp2k/lib/local/pdbg/libcp2khfxbase.a ar: creating /workspace/cp2k/lib/local/pdbg/libdbcsrx.a ar: creating /workspace/cp2k/lib/local/pdbg/libcp2kmpiwrap.a ar: creating /workspace/cp2k/lib/local/pdbg/libcp2kbase.a Updating archive /workspace/cp2k/lib/local/pdbg/libcp2kfft.a ar: creating /workspace/cp2k/lib/local/pdbg/libcp2kfft.a Updating archive /workspace/cp2k/lib/local/pdbg/libdbcsrarnoldi.a Updating archive /workspace/cp2k/lib/local/pdbg/libcp2kminimax.a ar: creating /workspace/cp2k/lib/local/pdbg/libdbcsrarnoldi.a ar: creating /workspace/cp2k/lib/local/pdbg/libcp2kminimax.a Updating archive /workspace/cp2k/lib/local/pdbg/libcp2kcommon.a ar: creating /workspace/cp2k/lib/local/pdbg/libcp2kcommon.a Updating archive /workspace/cp2k/lib/local/pdbg/libcp2kshg_int.a Updating archive /workspace/cp2k/lib/local/pdbg/libcp2keri_mme.a Updating archive /workspace/cp2k/lib/local/pdbg/libcp2kinput.a ar: creating /workspace/cp2k/lib/local/pdbg/libcp2kshg_int.a ar: creating /workspace/cp2k/lib/local/pdbg/libcp2keri_mme.a ar: creating /workspace/cp2k/lib/local/pdbg/libcp2kinput.a Updating archive /workspace/cp2k/lib/local/pdbg/libcp2kao.a Updating archive /workspace/cp2k/lib/local/pdbg/libcp2kfm.a ar: creating /workspace/cp2k/lib/local/pdbg/libcp2kao.a ar: creating /workspace/cp2k/lib/local/pdbg/libcp2kfm.a Updating archive /workspace/cp2k/lib/local/pdbg/libcp2ksubsys.a Updating archive /workspace/cp2k/lib/local/pdbg/libcp2kpw.a ar: creating /workspace/cp2k/lib/local/pdbg/libcp2ksubsys.a ar: creating /workspace/cp2k/lib/local/pdbg/libcp2kpw.a Updating archive /workspace/cp2k/lib/local/pdbg/libcp2kxc.a ar: creating /workspace/cp2k/lib/local/pdbg/libcp2kxc.a Updating archive /workspace/cp2k/lib/local/pdbg/libcp2kthermostat.a ar: creating /workspace/cp2k/lib/local/pdbg/libcp2kthermostat.a Updating archive /workspace/cp2k/lib/local/pdbg/libcp2kemd.a ar: creating /workspace/cp2k/lib/local/pdbg/libcp2kemd.a Updating archive /workspace/cp2k/lib/local/pdbg/libcp2kmain.a ar: creating /workspace/cp2k/lib/local/pdbg/libcp2kmain.a Updating archive /workspace/cp2k/lib/local/pdbg/libcp2kswarm.a ar: creating /workspace/cp2k/lib/local/pdbg/libcp2kswarm.a Updating archive /workspace/cp2k/lib/local/pdbg/libcp2kmc.a Updating archive /workspace/cp2k/lib/local/pdbg/libcp2ktmc.a Updating archive /workspace/cp2k/lib/local/pdbg/libcp2kmotion.a ar: creating /workspace/cp2k/lib/local/pdbg/libcp2kmc.a ar: creating /workspace/cp2k/lib/local/pdbg/libcp2ktmc.a ar: creating /workspace/cp2k/lib/local/pdbg/libcp2kmotion.a /workspace/cp2k/tools/build_utils/fypp -n --line-marker-format=gfortran5 /workspace/cp2k/src/start/cp2k.F cp2k.F90 Updating archive /workspace/cp2k/lib/local/pdbg/libcp2kstart.a ar: creating /workspace/cp2k/lib/local/pdbg/libcp2kstart.a mpif90 -c -march=native -fno-omit-frame-pointer -g -O1 -I'/opt/cp2k-toolchain/install/mpich-3.3/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.8/include' -I'/opt/cp2k-toolchain/install/libint-1.1.6/include' -I'/opt/cp2k-toolchain/install/libxc-4.3.4/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.10.0/include' -I'/opt/cp2k-toolchain/install/elpa-2017.05.003/include/elpa-2017.05.003/modules' -I'/opt/cp2k-toolchain/install/elpa-2017.05.003/include/elpa-2017.05.003/elpa' -I'/opt/cp2k-toolchain/install/scotch-6.0.0/include' -I'/opt/cp2k-toolchain/install/parmetis-4.0.3/include' -I'/opt/cp2k-toolchain/install/superlu_dist-5.1.2/include' -I'/opt/cp2k-toolchain/install/pexsi-0.10.2/include' -I'/opt/cp2k-toolchain/install/quip-cc83ceea5776c40fcb5ab224a25ab04d62175449/include' -I'/opt/cp2k-toolchain/install/gsl-2.5/include' -I/opt/cp2k-toolchain/install/spglib-1.12.2/include -I/opt/cp2k-toolchain/install/hdf5-1.10.4/include -I'/opt/cp2k-toolchain/install/json_fortran-7.0.0/include' -ffree-form -std=f2008 -fimplicit-none -fsanitize=leak -fcheck=all -ffpe-trap=invalid,zero,overflow -finit-derived -finit-real=snan -finit-integer=-42 -Werror=realloc-lhs-all -finline-matmul-limit=0 -Werror=aliasing -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs -Werror=target-lifetime -Werror=underflow -Werror=unused-but-set-variable -Werror=unused-variable -Werror=unused-dummy-argument -Werror=conversion -Werror=zerotrip -Werror=uninitialized -Wno-maybe-uninitialized -Wuse-without-only -D__LIBXSMM -D__parallel -D__FFTW3 -D__LIBINT -D__LIBINT_MAX_AM=6 -D__LIBDERIV_MAX_AM1=5 -D__LIBXC -D__HAS_smm_dnn -D__SCALAPACK -D__ELPA=201705 -D__LIBPEXSI -D__QUIP -D__SPGLIB -D__JSON -D__HAS_IEEE_EXCEPTIONS -D__CHECK_DIAG -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Sat Apr 20 11:13:27 UTC 2019\"" -D__COMPILE_HOST="\"c00c0d56ac8d\"" -D__COMPILE_REVISION="\"git:9b85492\"" -D__DATA_DIR="\"/workspace/cp2k/data\"" -D__SHORT_FILE__="\"start/cp2k.F\"" -I'/workspace/cp2k/src/start/' -I'/workspace/cp2k/obj/local/pdbg/exts/dbcsr' cp2k.F90 mpif90 -march=native -fno-omit-frame-pointer -g -O1 -I'/opt/cp2k-toolchain/install/mpich-3.3/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.8/include' -I'/opt/cp2k-toolchain/install/libint-1.1.6/include' -I'/opt/cp2k-toolchain/install/libxc-4.3.4/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.10.0/include' -I'/opt/cp2k-toolchain/install/elpa-2017.05.003/include/elpa-2017.05.003/modules' -I'/opt/cp2k-toolchain/install/elpa-2017.05.003/include/elpa-2017.05.003/elpa' -I'/opt/cp2k-toolchain/install/scotch-6.0.0/include' -I'/opt/cp2k-toolchain/install/parmetis-4.0.3/include' -I'/opt/cp2k-toolchain/install/superlu_dist-5.1.2/include' -I'/opt/cp2k-toolchain/install/pexsi-0.10.2/include' -I'/opt/cp2k-toolchain/install/quip-cc83ceea5776c40fcb5ab224a25ab04d62175449/include' -I'/opt/cp2k-toolchain/install/gsl-2.5/include' -I/opt/cp2k-toolchain/install/spglib-1.12.2/include -I/opt/cp2k-toolchain/install/hdf5-1.10.4/include -I'/opt/cp2k-toolchain/install/json_fortran-7.0.0/include' -ffree-form -std=f2008 -fimplicit-none -fsanitize=leak -fcheck=all -ffpe-trap=invalid,zero,overflow -finit-derived -finit-real=snan -finit-integer=-42 -Werror=realloc-lhs-all -finline-matmul-limit=0 -Werror=aliasing -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs -Werror=target-lifetime -Werror=underflow -Werror=unused-but-set-variable -Werror=unused-variable -Werror=unused-dummy-argument -Werror=conversion -Werror=zerotrip -Werror=uninitialized -Wno-maybe-uninitialized -Wuse-without-only -D__LIBXSMM -D__parallel -D__FFTW3 -D__LIBINT -D__LIBINT_MAX_AM=6 -D__LIBDERIV_MAX_AM1=5 -D__LIBXC -D__HAS_smm_dnn -D__SCALAPACK -D__ELPA=201705 -D__LIBPEXSI -D__QUIP -D__SPGLIB -D__JSON -D__HAS_IEEE_EXCEPTIONS -D__CHECK_DIAG -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Sat Apr 20 11:13:27 UTC 2019\"" -D__COMPILE_HOST="\"c00c0d56ac8d\"" -D__COMPILE_REVISION="\"git:9b85492\"" -D__DATA_DIR="\"/workspace/cp2k/data\"" -Wl,--enable-new-dtags -L'/opt/cp2k-toolchain/install/mpich-3.3/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/mpich-3.3/lib' -L'/opt/cp2k-toolchain/install/lapack-3.8.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/lapack-3.8.0/lib' -L'/opt/cp2k-toolchain/install/fftw-3.3.8/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/fftw-3.3.8/lib' -L'/opt/cp2k-toolchain/install/libint-1.1.6/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libint-1.1.6/lib' -L'/opt/cp2k-toolchain/install/libxc-4.3.4/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxc-4.3.4/lib' -L'/opt/cp2k-toolchain/install/libsmm/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libsmm/lib' -L'/opt/cp2k-toolchain/install/libxsmm-1.10.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxsmm-1.10.0/lib' -L'/opt/cp2k-toolchain/install/scalapack-2.0.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/scalapack-2.0.2/lib' -L'/opt/cp2k-toolchain/install/elpa-2017.05.003/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/elpa-2017.05.003/lib' -L'/opt/cp2k-toolchain/install/scotch-6.0.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/scotch-6.0.0/lib' -L'/opt/cp2k-toolchain/install/parmetis-4.0.3/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/parmetis-4.0.3/lib' -L'/opt/cp2k-toolchain/install/superlu_dist-5.1.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/superlu_dist-5.1.2/lib' -L'/opt/cp2k-toolchain/install/pexsi-0.10.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/pexsi-0.10.2/lib' -L'/opt/cp2k-toolchain/install/quip-cc83ceea5776c40fcb5ab224a25ab04d62175449/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/quip-cc83ceea5776c40fcb5ab224a25ab04d62175449/lib' -L'/opt/cp2k-toolchain/install/gsl-2.5/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/gsl-2.5/lib' -L'/opt/cp2k-toolchain/install/spglib-1.12.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/spglib-1.12.2/lib' -L'/opt/cp2k-toolchain/install/hdf5-1.10.4/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/hdf5-1.10.4/lib' -L'/opt/cp2k-toolchain/install/json_fortran-7.0.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/json_fortran-7.0.0/lib' -L/workspace/cp2k/lib/local/pdbg -o /workspace/cp2k/exe/local/cp2k.pdbg cp2k.o -lcp2kstart -lcp2kmc -lcp2kswarm -lcp2kmotion -lcp2kthermostat -lcp2kemd -lcp2ktmc -lcp2kmain -lcp2kgrid -ldbcsrarnoldi -ldbcsrx -lcp2kshg_int -lcp2keri_mme -lcp2kminimax -lcp2khfxbase -lcp2ksubsys -lcp2kxc -lcp2kao -lcp2kinput -lcp2kpw -lcp2kfft -lcp2kfm -lcp2kcommon -lcp2kmpiwrap -lcp2kbase -L/workspace/cp2k/lib/local/pdbg/exts/dbcsr -ldbcsr -ljsonfortran -lsymspg -lquip_core -latoms -lFoX_sax -lFoX_common -lFoX_utils -lFoX_fsys -lpexsi -lsuperlu_dist -lptscotchparmetis -lptscotch -lptscotcherr -lscotchmetis -lscotch -lscotcherr -lelpa -lscalapack -lxsmmf -lxsmm -ldl -lpthread -lsmm_dnn -lxcf03 -lxc -Wl,-Bstatic -lderiv -lint -Wl,-Bdynamic -lfftw3_mpi -lfftw3 -lmpi -lmpicxx -llapack -lblas -lstdc++ ========== Installing i-Pi ========== Already up to date. Processing /opt/i-pi Building wheels for collected packages: i-PI Running setup.py bdist_wheel for i-PI: started Running setup.py bdist_wheel for i-PI: finished with status 'done' Stored in directory: /root/.cache/pip/wheels/83/e2/b3/6cc104f898d3664b6a4a65a6c03b433ed2d53ff8a7d5ed832a Successfully built i-PI Installing collected packages: i-PI Successfully installed i-PI-2.0 ========== Running i-Pi Tests ========== DBCSR| CPU Multiplication driver XSMM DBCSR| Multrec recursion limit 512 DBCSR| Multiplication stack size 1000 DBCSR| Maximum elements for images UNLIMITED DBCSR| Multiplicative factor virtual images 1 DBCSR| Use multiplication densification T DBCSR| Multiplication size stacks 3 DBCSR| Number of 3D layers SINGLE DBCSR| Use MPI memory allocation T DBCSR| Use RMA algorithm F DBCSR| Use Communication thread T DBCSR| Communication thread load 87 **** **** ****** ** PROGRAM STARTED AT 2019-04-20 11:13:40.109 ***** ** *** *** ** PROGRAM STARTED ON c00c0d56ac8d ** **** ****** PROGRAM STARTED BY ***** ** ** ** ** PROGRAM PROCESS ID 2202 **** ** ******* ** PROGRAM STARTED IN /opt/i-pi/examples/cp2k/nvt-cl/run_1 CP2K| version string: CP2K version 7.0 (Development Version) CP2K| source code revision number: git:9b85492 CP2K| cp2kflags: libint fftw3 libxc pexsi elpa=201705 elpa_qr parallel mpi3 sca CP2K| lapack quip smm_dnn smm xsmm libderiv_max_am1=5 libint_max_am=6 has_ieee_exceptions spglib json check_diag CP2K| is freely available from https://www.cp2k.org/ CP2K| Program compiled at Fri Apr 19 20:12:24 UTC 2019 CP2K| Program compiled on b92e80a7e695 CP2K| Program compiled for local CP2K| Data directory path /workspace/cp2k/data CP2K| Input file name ../in.cp2k GLOBAL| Force Environment number 1 GLOBAL| Basis set file name ../../basis/GTH_BASIS_SETS GLOBAL| Potential file name ../../basis/GTH_POTENTIALS GLOBAL| MM Potential file name MM_POTENTIAL GLOBAL| Coordinate file name __STD_INPUT__ GLOBAL| Method name CP2K GLOBAL| Project name H2O GLOBAL| Preferred FFT library FFTW3 GLOBAL| Preferred diagonalization lib. SL GLOBAL| Run type DRIVER GLOBAL| All-to-all communication in single precision F GLOBAL| FFTs using library dependent lengths F GLOBAL| Global print level LOW GLOBAL| MPI I/O enabled T GLOBAL| Total number of message passing processes 2 GLOBAL| Number of threads for this process 1 GLOBAL| This output is from process 0 GLOBAL| CPU model name : Intel(R) Xeon(R) CPU @ 2.30GHz MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 14776632 14776632 14776632 14776632 MEMORY| MemFree 6509840 6509840 6509840 6509840 MEMORY| Buffers 122160 122160 122160 122160 MEMORY| Cached 6707844 6707844 6707844 6707844 MEMORY| Slab 574148 574148 574148 574148 MEMORY| SReclaimable 461488 461488 461488 461488 MEMORY| MemLikelyFree 13801332 13801332 13801332 13801332 GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. ******************************************************************************* ******************************************************************************* ** ** ** ##### ## ## ** ** ## ## ## ## ## ** ** ## ## ## ###### ** ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** ** ## ### ## ## ## ## ## ## ## ## ## ## ** ** ####### ##### ## ##### ## ## #### ## ##### ## ** ** ## ## ** ** ** ** ... make the atoms dance ** ** ** ** Copyright (C) by CP2K developers group (2000 - 2019) ** ** ** ******************************************************************************* TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 2 - Atoms: 3 - Shell sets: 6 - Shells: 11 - Primitive Cartesian functions: 15 - Cartesian basis functions: 24 - Spherical basis functions: 23 Maximum angular momentum of- Orbital basis functions: 2 - Local part of the GTH pseudopotential: 2 - Non-local part of the GTH pseudopotential: 0 SCF PARAMETERS Density guess: ATOMIC -------------------------------------------------------- max_scf: 50 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-03 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.00 -------------------------------------------------------- No outer SCF @ i-PI DRIVER BEING LOADED @ INPUT DATA: localhost 21340 F ____ ____ ____ ____ / \ / \ / \ / \ | ################################# | \__#_/ \____/ \____/ \_#__/ # _ _______ _____ # # (_) |_ __ \|_ _| # -*- v 2.0 -*- # __ ______ | |__) | | | # Y [ ||______|| ___/ | | # A Universal Force Engine 0 0 | | _| |_ _| |_ # # [___] |_____| |_____| # __#_ ____ ____ _#__ / # \ / \ / \ / # \ | ################################# | \____/ \____/ \____/ \____/ fetching ffsocket # Initializing system object # Initializing simulation object # Initializer (stage 1) parsing positions object. Initializing from file init.xyz. Dimension: length, units: automatic, cell_units: automatic Interpreting input with dimension length, units angstrom and cell units atomic_unit # Initializer (stage 1) parsing masses object. Initializing from file init.xyz. Dimension: length, units: automatic, cell_units: automatic Interpreting input with dimension length, units angstrom and cell units atomic_unit # Initializer (stage 1) parsing labels object. Initializing from file init.xyz. Dimension: length, units: automatic, cell_units: automatic Interpreting input with dimension length, units angstrom and cell units atomic_unit # Initializer (stage 1) parsing cell object. Initializing from file init.xyz. Dimension: length, units: automatic, cell_units: automatic Interpreting input with dimension length, units angstrom and cell units atomic_unit Initializing from file init.xyz. Dimension: length, units: automatic, cell_units: automatic Interpreting input with dimension length, units angstrom and cell units atomic_unit # Initializer (stage 1) parsing momenta object. # Resampling velocities at temperature 750.0 kelvin # Initializer (stage 2) parsing positions object. # Initializer (stage 2) parsing masses object. # Initializer (stage 2) parsing labels object. # Initializer (stage 2) parsing cell object. # Initializer (stage 2) parsing momenta object. Created inet socket with address localhost and port number 21340 @ForceField: Starting the polling thread main loop. # i-PI loaded input file: input.xml --- begin input file content --- [step, time{femtosecond}, conserved, potential, kinetic_cv, pressure_cv, volume, temperature{kelvin}, kinetic_md, pressure_md ] x_centroid{atomic_unit} positions velocities forces 10 20222
localhost
21340 0.01 5000 init.xyz 750 750 5 50 100 0.5 True --- end input file content --- @SOCKET: Client asked for connection from ('127.0.0.1', 44378). Now hand-shakin @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: POSDATA Number of electrons: 8 Number of occupied orbitals: 4 Number of molecular orbitals: 4 Number of orbital functions: 23 Number of independent orbital functions: 23 Extrapolation method: initial_guess At line 1546 of file /workspace/cp2k/src/common/mathlib.F Fortran runtime warning: An array temporary was created for argument 'a' of procedure 'diag' At line 1546 of file /workspace/cp2k/src/common/mathlib.F Fortran runtime warning: An array temporary was created for argument 'v' of procedure 'diag' At line 1546 of file /workspace/cp2k/src/common/mathlib.F Fortran runtime warning: An array temporary was created for argument 'a' of procedure 'diag' At line 1546 of file /workspace/cp2k/src/common/mathlib.F Fortran runtime warning: At line 315 of file /workspace/cp2k/src/atom_operators.F Fortran runtime warning: An array temporary was created for argument 'a' of procedure 'dgesv' At line 315 of file /workspace/cp2k/src/atom_operators.F Fortran runtime warning: An array temporary was created for argument 'b' of procedure 'dgesv' An array temporary was created for argument 'v' of procedure 'diag' At line 315 of file /workspace/cp2k/src/atom_operators.F Fortran runtime warning: An array temporary was created for argument 'a' of procedure 'dgesv' At line 315 of file /workspace/cp2k/src/atom_operators.F Fortran runtime warning: An array temporary was created for argument 'b' of procedure 'dgesv' At line 1276 of file /workspace/cp2k/exts/dbcsr/src/block/dbcsr_index_operations.F Fortran runtime warning: An array temporary was created for argument 'row_i' of procedure 'dbcsr_expand_row_index' At line 1276 of file /workspace/cp2k/exts/dbcsr/src/block/dbcsr_index_operations.F Fortran runtime warning: An array temporary was created for argument 'row_i' of procedure 'dbcsr_expand_row_index' SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : DIIS : direct inversion in the iterative subspace using 7 DIIS vectors safer DIIS on Preconditioner : FULL_ALL : diagonalization, state selective Precond_solver : DEFAULT stepsize : 0.15000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT DIIS 0.15E+00 0.1 0.32892337 -15.4822254377 -1.55E+01 2 OT DIIS 0.15E+00 0.1 0.39486127 -16.1247656715 -6.43E-01 3 OT DIIS 0.15E+00 0.1 0.24244684 -16.8124428592 -6.88E-01 4 OT DIIS 0.15E+00 0.1 0.16957469 -16.9303009851 -1.18E-01 5 OT DIIS 0.15E+00 0.1 0.29475415 -16.9473363785 -1.70E-02 6 OT DIIS 0.15E+00 0.1 0.14087870 -17.0945521394 -1.47E-01 7 OT DIIS 0.15E+00 0.1 0.07722276 -17.1214695120 -2.69E-02 8 OT DIIS 0.15E+00 0.1 0.07715980 -17.1237733474 -2.30E-03 9 OT DIIS 0.15E+00 0.1 0.03703268 -17.1356684897 -1.19E-02 10 OT DIIS 0.15E+00 0.1 0.01161628 -17.1383070740 -2.64E-03 11 OT DIIS 0.15E+00 0.1 0.00513907 -17.1386959255 -3.89E-04 12 OT DIIS 0.15E+00 0.1 0.00082925 -17.1387469207 -5.10E-05 *** SCF run converged in 12 steps *** Electronic density on regular grids: -7.9999991042 0.0000008958 Core density on regular grids: 8.0000000752 0.0000000752 Total charge density on r-space grids: 0.0000009710 Total charge density g-space grids: 0.0000009710 Overlap energy of the core charge distribution: 0.00000008696889 Self energy of the core charge distribution: -43.83289054591484 Core Hamiltonian energy: 13.00586552086637 Hartree energy: 17.86025730667268 Exchange-correlation energy: -4.17197928932876 Total energy: -17.13874692073567 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.138750708359503 @ DRIVER MODE: Received positions @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: GETFORCE @ DRIVER MODE: Returning v,forces,stress @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: POSDATA Number of electrons: 8 Number of occupied orbitals: 4 Number of molecular orbitals: 4 Number of orbital functions: 23 Number of independent orbital functions: 23 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : DIIS : direct inversion in the iterative subspace using 7 DIIS vectors safer DIIS on Preconditioner : FULL_ALL : diagonalization, state selective Precond_solver : DEFAULT stepsize : 0.15000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT DIIS 0.15E+00 0.1 0.00361550 -17.1384145189 -1.71E+01 2 OT DIIS 0.15E+00 0.1 0.00143001 -17.1385385626 -1.24E-04 3 OT DIIS 0.15E+00 0.1 0.00043055 -17.1385604389 -2.19E-05 *** SCF run converged in 3 steps *** Electronic density on regular grids: -7.9999991298 0.0000008702 Core density on regular grids: 8.0000000549 0.0000000549 Total charge density on r-space grids: 0.0000009251 Total charge density g-space grids: 0.0000009251 Overlap energy of the core charge distribution: 0.00000009358732 Self energy of the core charge distribution: -43.83289054591484 Core Hamiltonian energy: 13.00899007158029 Hartree energy: 17.85824294289866 Exchange-correlation energy: -4.17290300106530 Total energy: -17.13856043891386 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.138561289484954 @ DRIVER MODE: Received positions @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: GETFORCE @ DRIVER MODE: Returning v,forces,stress @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: POSDATA Number of electrons: 8 Number of occupied orbitals: 4 Number of molecular orbitals: 4 Number of orbital functions: 23 Number of independent orbital functions: 23 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : DIIS : direct inversion in the iterative subspace using 7 DIIS vectors safer DIIS on Preconditioner : FULL_ALL : diagonalization, state selective Precond_solver : DEFAULT stepsize : 0.15000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT DIIS 0.15E+00 0.1 0.00104570 -17.1382682000 -1.71E+01 2 OT DIIS 0.15E+00 0.1 0.00043133 -17.1382778712 -9.67E-06 *** SCF run converged in 2 steps *** Electronic density on regular grids: -7.9999991588 0.0000008412 Core density on regular grids: 8.0000000306 0.0000000306 Total charge density on r-space grids: 0.0000008719 Total charge density g-space grids: 0.0000008719 Overlap energy of the core charge distribution: 0.00000010753607 Self energy of the core charge distribution: -43.83289054591484 Core Hamiltonian energy: 13.02643418955751 Hartree energy: 17.84513186454561 Exchange-correlation energy: -4.17695348693430 Total energy: -17.13827787120995 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.138279410507135 @ DRIVER MODE: Received positions @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: GETFORCE @ DRIVER MODE: Returning v,forces,stress @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: POSDATA Number of electrons: 8 Number of occupied orbitals: 4 Number of molecular orbitals: 4 Number of orbital functions: 23 Number of independent orbital functions: 23 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : DIIS : direct inversion in the iterative subspace using 7 DIIS vectors safer DIIS on Preconditioner : FULL_ALL : diagonalization, state selective Precond_solver : DEFAULT stepsize : 0.15000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT DIIS 0.15E+00 0.1 0.00142683 -17.1378825471 -1.71E+01 2 OT DIIS 0.15E+00 0.1 0.00066346 -17.1378975856 -1.50E-05 *** SCF run converged in 2 steps *** Electronic density on regular grids: -7.9999991937 0.0000008063 Core density on regular grids: 8.0000000183 0.0000000183 Total charge density on r-space grids: 0.0000008246 Total charge density g-space grids: 0.0000008246 Overlap energy of the core charge distribution: 0.00000012703346 Self energy of the core charge distribution: -43.83289054591484 Core Hamiltonian energy: 13.04532793371982 Hartree energy: 17.83143231107424 Exchange-correlation energy: -4.18176741147303 Total energy: -17.13789758556035 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.137900221690821 @ DRIVER MODE: Received positions @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: GETFORCE @ DRIVER MODE: Returning v,forces,stress @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: POSDATA Number of electrons: 8 Number of occupied orbitals: 4 Number of molecular orbitals: 4 Number of orbital functions: 23 Number of independent orbital functions: 23 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : DIIS : direct inversion in the iterative subspace using 7 DIIS vectors safer DIIS on Preconditioner : FULL_ALL : diagonalization, state selective Precond_solver : DEFAULT stepsize : 0.15000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT DIIS 0.15E+00 0.1 0.00079794 -17.1374528915 -1.71E+01 *** SCF run converged in 1 steps *** Electronic density on regular grids: -7.9999992231 0.0000007769 Core density on regular grids: 7.9999999889 -0.0000000111 Total charge density on r-space grids: 0.0000007658 Total charge density g-space grids: 0.0000007658 Overlap energy of the core charge distribution: 0.00000015375008 Self energy of the core charge distribution: -43.83289054591484 Core Hamiltonian energy: 13.05388690084411 Hartree energy: 17.82668637156253 Exchange-correlation energy: -4.18513577170224 Total energy: -17.13745289146035 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.137457233979323 @ DRIVER MODE: Received positions @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: GETFORCE @ DRIVER MODE: Returning v,forces,stress @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: POSDATA Number of electrons: 8 Number of occupied orbitals: 4 Number of molecular orbitals: 4 Number of orbital functions: 23 Number of independent orbital functions: 23 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : DIIS : direct inversion in the iterative subspace using 7 DIIS vectors safer DIIS on Preconditioner : FULL_ALL : diagonalization, state selective Precond_solver : DEFAULT stepsize : 0.15000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT DIIS 0.15E+00 0.1 0.00291753 -17.1374911298 -1.71E+01 2 OT DIIS 0.15E+00 0.1 0.00144467 -17.1375466879 -5.56E-05 3 OT DIIS 0.15E+00 0.1 0.00053320 -17.1375579440 -1.13E-05 *** SCF run converged in 3 steps *** Electronic density on regular grids: -7.9999992307 0.0000007693 Core density on regular grids: 7.9999999584 -0.0000000416 Total charge density on r-space grids: 0.0000007277 Total charge density g-space grids: 0.0000007277 Overlap energy of the core charge distribution: 0.00000014944517 Self energy of the core charge distribution: -43.83289054591484 Core Hamiltonian energy: 13.06054216716826 Hartree energy: 17.82080523367044 Exchange-correlation energy: -4.18601494836445 Total energy: -17.13755794399542 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.137560516457334 @ DRIVER MODE: Received positions @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: GETFORCE @ DRIVER MODE: Returning v,forces,stress @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: POSDATA Number of electrons: 8 Number of occupied orbitals: 4 Number of molecular orbitals: 4 Number of orbital functions: 23 Number of independent orbital functions: 23 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : DIIS : direct inversion in the iterative subspace using 7 DIIS vectors safer DIIS on Preconditioner : FULL_ALL : diagonalization, state selective Precond_solver : DEFAULT stepsize : 0.15000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT DIIS 0.15E+00 0.1 0.00128795 -17.1378312178 -1.71E+01 2 OT DIIS 0.15E+00 0.1 0.00048801 -17.1378468687 -1.57E-05 *** SCF run converged in 2 steps *** Electronic density on regular grids: -7.9999992288 0.0000007712 Core density on regular grids: 7.9999999465 -0.0000000535 Total charge density on r-space grids: 0.0000007176 Total charge density g-space grids: 0.0000007176 Overlap energy of the core charge distribution: 0.00000013632602 Self energy of the core charge distribution: -43.83289054591484 Core Hamiltonian energy: 13.04677601766220 Hartree energy: 17.83087006214696 Exchange-correlation energy: -4.18260253893251 Total energy: -17.13784686871217 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.137849525372179 @ DRIVER MODE: Received positions @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: GETFORCE @ DRIVER MODE: Returning v,forces,stress @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: POSDATA Number of electrons: 8 Number of occupied orbitals: 4 Number of molecular orbitals: 4 Number of orbital functions: 23 Number of independent orbital functions: 23 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : DIIS : direct inversion in the iterative subspace using 7 DIIS vectors safer DIIS on Preconditioner : FULL_ALL : diagonalization, state selective Precond_solver : DEFAULT stepsize : 0.15000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT DIIS 0.15E+00 0.1 0.00053726 -17.1380636228 -1.71E+01 *** SCF run converged in 1 steps *** Electronic density on regular grids: -7.9999992328 0.0000007672 Core density on regular grids: 7.9999999343 -0.0000000657 Total charge density on r-space grids: 0.0000007015 Total charge density g-space grids: 0.0000007015 Overlap energy of the core charge distribution: 0.00000012117957 Self energy of the core charge distribution: -43.83289054591484 Core Hamiltonian energy: 13.03728556917902 Hartree energy: 17.83725548950404 Exchange-correlation energy: -4.17971425673783 Total energy: -17.13806362279004 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.138066090911501 @ DRIVER MODE: Received positions @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: GETFORCE @ DRIVER MODE: Returning v,forces,stress @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: POSDATA Number of electrons: 8 Number of occupied orbitals: 4 Number of molecular orbitals: 4 Number of orbital functions: 23 Number of independent orbital functions: 23 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : DIIS : direct inversion in the iterative subspace using 7 DIIS vectors safer DIIS on Preconditioner : FULL_ALL : diagonalization, state selective Precond_solver : DEFAULT stepsize : 0.15000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT DIIS 0.15E+00 0.1 0.00086217 -17.1381620449 -1.71E+01 *** SCF run converged in 1 steps *** Electronic density on regular grids: -7.9999992423 0.0000007577 Core density on regular grids: 7.9999999438 -0.0000000562 Total charge density on r-space grids: 0.0000007015 Total charge density g-space grids: 0.0000007015 Overlap energy of the core charge distribution: 0.00000010599394 Self energy of the core charge distribution: -43.83289054591484 Core Hamiltonian energy: 13.01946070114954 Hartree energy: 17.85046552022785 Exchange-correlation energy: -4.17519782633411 Total energy: -17.13816204487761 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.138168592625416 @ DRIVER MODE: Received positions @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: GETFORCE @ DRIVER MODE: Returning v,forces,stress @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: POSDATA Number of electrons: 8 Number of occupied orbitals: 4 Number of molecular orbitals: 4 Number of orbital functions: 23 Number of independent orbital functions: 23 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : DIIS : direct inversion in the iterative subspace using 7 DIIS vectors safer DIIS on Preconditioner : FULL_ALL : diagonalization, state selective Precond_solver : DEFAULT stepsize : 0.15000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT DIIS 0.15E+00 0.1 0.00155649 -17.1378942844 -1.71E+01 2 OT DIIS 0.15E+00 0.1 0.00067134 -17.1379144014 -2.01E-05 *** SCF run converged in 2 steps *** Electronic density on regular grids: -7.9999992743 0.0000007257 Core density on regular grids: 7.9999999849 -0.0000000151 Total charge density on r-space grids: 0.0000007106 Total charge density g-space grids: 0.0000007106 Overlap energy of the core charge distribution: 0.00000011202381 Self energy of the core charge distribution: -43.83289054591484 Core Hamiltonian energy: 13.02963069568079 Hartree energy: 17.84265083798045 Exchange-correlation energy: -4.17730550121638 Total energy: -17.13791440144617 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.137917596421012 @ DRIVER MODE: Received positions @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: GETFORCE @ DRIVER MODE: Returning v,forces,stress @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: POSDATA Number of electrons: 8 Number of occupied orbitals: 4 Number of molecular orbitals: 4 Number of orbital functions: 23 Number of independent orbital functions: 23 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : DIIS : direct inversion in the iterative subspace using 7 DIIS vectors safer DIIS on Preconditioner : FULL_ALL : diagonalization, state selective Precond_solver : DEFAULT stepsize : 0.15000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT DIIS 0.15E+00 0.1 0.00153313 -17.1377189891 -1.71E+01 2 OT DIIS 0.15E+00 0.1 0.00062835 -17.1377383096 -1.93E-05 *** SCF run converged in 2 steps *** Electronic density on regular grids: -7.9999993221 0.0000006779 Core density on regular grids: 8.0000000282 0.0000000282 Total charge density on r-space grids: 0.0000007061 Total charge density g-space grids: 0.0000007061 Overlap energy of the core charge distribution: 0.00000010851210 Self energy of the core charge distribution: -43.83289054591484 Core Hamiltonian energy: 13.03237236243302 Hartree energy: 17.84068345213494 Exchange-correlation energy: -4.17790368673096 Total energy: -17.13773830956573 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.137741099338225 @ DRIVER MODE: Received positions @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: GETFORCE @ DRIVER MODE: Returning v,forces,stress @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: EXIT @DRIVER MODE: Socket disconnected, time to exit. ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- At line 1019 of file /workspace/cp2k/exts/dbcsr/src/mpi/dbcsr_mpiwrap.f90 Fortran runtime warning: An array temporary was created At line 1019 of file /workspace/cp2k/exts/dbcsr/src/mpi/dbcsr_mpiwrap.f90 Fortran runtime warning: An array temporary was created COUNTER TOTAL BLAS SMM ACC flops 4 x 4 x 4 22528 0.0% 100.0% 0.0% flops 13 x 5 x 4 27560 0.0% 100.0% 0.0% flops 5 x 13 x 4 27560 0.0% 100.0% 0.0% flops 5 x 5 x 4 31800 0.0% 100.0% 0.0% flops 4 x 4 x 10 43200 0.0% 100.0% 0.0% flops 10 x 4 x 4 53120 0.0% 100.0% 0.0% flops 4 x 4 x 13 56160 0.0% 100.0% 0.0% flops 10 x 4 x 10 67200 0.0% 100.0% 0.0% flops 13 x 4 x 4 69056 0.0% 100.0% 0.0% flops 13 x 13 x 4 71656 0.0% 100.0% 0.0% flops 13 x 4 x 10 87360 0.0% 100.0% 0.0% flops 10 x 4 x 13 87360 0.0% 100.0% 0.0% flops 5 x 4 x 5 120000 0.0% 100.0% 0.0% flops 13 x 4 x 5 156000 0.0% 100.0% 0.0% flops 5 x 4 x 13 156000 0.0% 100.0% 0.0% flops 13 x 4 x 13 316368 0.0% 100.0% 0.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.392928E+06 0.0% 100.0% 0.0% flops max/rank 849.888000E+03 0.0% 100.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 2782 0.0% 100.0% 0.0% number of processed stacks 2014 0.0% 100.0% 0.0% average stack size 0.0 1.4 0.0 marketing flops 1.466744E+06 ------------------------------------------------------------------------------- # multiplications 775 max memory usage/rank 128.069632E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 1550 MPI messages size (bytes): total size 354.368000E+03 min size 0.000000E+00 max size 736.000000E+00 average size 228.624512E+00 MPI breakdown and total messages size (bytes): size <= 128 759 43776 128 < size <= 8192 791 310592 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 0 0 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- *** WARNING in dbcsr_mm.F:278 :: Using a non-square number of MPI ranks *** *** might lead to poor performance. Used ranks: 2 Suggested: 1 4 *** ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 178 MP_Bcast 17 12. MP_Allreduce 3917 8. MP_Alltoall 5046 246. MP_Wait 21700 MP_ISend 4990 109. MP_IRecv 5366 89. MP_Memory 37208 ------------------------------------------------------------------------------- MEMORY| Estimated peak process memory [MiB] 123 ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 8 MP_Bcast 425 430746. MP_Allreduce 1507 50. MP_Sync 190 MP_Alltoall 431 684172. MP_ISendRecv 358 64868. MP_Wait 358 MP_Send 57 4. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - R E F E R E N C E S - - - ------------------------------------------------------------------------------- CP2K version 7.0 (Development Version), the CP2K developers group (2018). CP2K is freely available from https://www.cp2k.org/ . Kapil, V; VandeVondele, J; Ceriotti, M. JOURNAL OF CHEMICAL PHYSICS, 144 (5), 054111 (2016). Accurate molecular dynamics and nuclear quantum effects at low cost by multiple steps in real and imaginary time: Using density functional theory to accelerate wavefunction methods. https://dx.doi.org/10.1063/1.4941091 Schuett, Ole; Messmer, Peter; Hutter, Juerg; VandeVondele, Joost. Electronic Structure Calculations on Graphics Processing Units, John Wiley & Sons, Ltd, 173-190 (2016). GPU-Accelerated Sparse Matrix-Matrix Multiplication for Linear Scaling Density Functional Theory. https://dx.doi.org/10.1002/9781118670712.ch8 Borstnik, U; VandeVondele, J; Weber, V; Hutter, J. PARALLEL COMPUTING, 40 (5-6), 47-58 (2014). Sparse matrix multiplication: The distributed block-compressed sparse row library. https://dx.doi.org/10.1016/j.parco.2014.03.012 Ceriotti, M; More, J; Manolopoulos, DE. COMPUTER PHYSICS COMMUNICATIONS, 185 (3), 1019-1026 (2014). i-PI: A Python interface for ab initio path integral molecular dynamics simulations. https://dx.doi.org/10.1016/j.cpc.2013.10.027 Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J. WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 4 (1), 15-25 (2014). CP2K: atomistic simulations of condensed matter systems. https://dx.doi.org/10.1002/wcms.1159 Krack, M. THEORETICAL CHEMISTRY ACCOUNTS, 114 (1-3), 145-152 (2005). Pseudopotentials for H to Kr optimized for gradient-corrected exchange-correlation functionals. https://dx.doi.org/10.1007/s00214-005-0655-y VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T; Hutter, J. COMPUTER PHYSICS COMMUNICATIONS, 167 (2), 103-128 (2005). QUICKSTEP: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach. https://dx.doi.org/10.1016/j.cpc.2004.12.014 Frigo, M; Johnson, SG. PROCEEDINGS OF THE IEEE, 93 (2), 216-231 (2005). The design and implementation of FFTW3. https://dx.doi.org/10.1109/JPROC.2004.840301 Kolafa, J. JOURNAL OF COMPUTATIONAL CHEMISTRY, 25 (3), 335-342 (2004). Time-reversible always stable predictor-corrector method for molecular dynamics of polarizable molecules. https://dx.doi.org/10.1002/jcc.10385 VandeVondele, J; Hutter, J. JOURNAL OF CHEMICAL PHYSICS, 118 (10), 4365-4369 (2003). An efficient orbital transformation method for electronic structure calculations. https://dx.doi.org/10.1063/1.1543154 Hartwigsen, C; Goedecker, S; Hutter, J. PHYSICAL REVIEW B, 58 (7), 3641-3662 (1998). Relativistic separable dual-space Gaussian pseudopotentials from H to Rn. https://dx.doi.org/10.1103/PhysRevB.58.3641 Lippert, G; Hutter, J; Parrinello, M. MOLECULAR PHYSICS, 92 (3), 477-487 (1997). A hybrid Gaussian and plane wave density functional scheme. https://dx.doi.org/10.1080/002689797170220 Goedecker, S; Teter, M; Hutter, J. PHYSICAL REVIEW B, 54 (3), 1703-1710 (1996). Separable dual-space Gaussian pseudopotentials. https://dx.doi.org/10.1103/PhysRevB.54.1703 ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.006 0.007 6.663 6.664 run_driver 1 2.0 1.166 2.326 6.590 6.591 qs_forces 11 3.0 0.001 0.001 4.030 4.030 qs_energies 11 4.0 0.001 0.001 3.491 3.491 scf_env_do_scf 11 5.0 0.001 0.001 2.906 2.906 scf_env_do_scf_inner_loop 31 6.0 0.003 0.004 2.372 2.372 qs_rho_update_rho 42 7.2 0.000 0.000 1.433 1.433 calculate_rho_elec 42 8.2 0.853 1.144 1.432 1.433 rebuild_ks_matrix 42 7.2 0.000 0.000 1.389 1.390 qs_ks_build_kohn_sham_matrix 42 8.2 0.005 0.006 1.389 1.389 readbuffer_s 57 3.0 0.624 1.248 0.624 1.248 dbcsr_multiply_generic 775 11.6 0.040 0.040 1.021 1.213 mp_sync 190 3.2 0.542 1.078 0.542 1.078 sum_up_and_integrate 42 9.2 0.011 0.012 0.816 1.009 integrate_v_rspace 42 10.2 0.655 0.849 0.804 0.997 qs_ks_update_qs_env 42 7.0 0.000 0.000 0.939 0.939 density_rs2pw 42 9.2 0.002 0.002 0.554 0.844 rs_pw_transfer 358 11.0 0.004 0.004 0.410 0.705 qs_scf_new_mos 31 7.0 0.000 0.000 0.696 0.696 qs_scf_loop_do_ot 31 8.0 0.000 0.000 0.695 0.696 ot_scf_mini 31 9.0 0.002 0.002 0.661 0.662 rs_pw_transfer_RS2PW_100 53 10.8 0.056 0.057 0.356 0.651 mp_waitall_1 22058 15.8 0.338 0.633 0.338 0.633 init_scf_loop 11 6.0 0.000 0.000 0.529 0.529 ot_mini 31 10.0 0.000 0.000 0.454 0.455 qs_ks_update_qs_env_forces 11 4.0 0.000 0.000 0.452 0.452 init_scf_run 11 5.0 0.001 0.001 0.447 0.447 scf_env_initial_rho_setup 11 6.0 0.000 0.001 0.446 0.446 mp_sum_l 3602 12.7 0.227 0.408 0.227 0.408 pw_transfer 515 10.7 0.019 0.019 0.404 0.405 wfi_extrapolate 11 7.0 0.001 0.001 0.394 0.394 make_m2s 1550 12.6 0.035 0.035 0.380 0.381 fft_wrap_pw1pw2 431 11.9 0.003 0.003 0.371 0.371 qs_ot_get_derivative 31 11.0 0.000 0.000 0.370 0.370 fft_wrap_pw1pw2_100 179 12.3 0.060 0.061 0.329 0.332 make_images 1550 13.6 0.039 0.039 0.248 0.252 mp_bcast_im 65 9.9 0.113 0.227 0.113 0.227 readbuffer_dv 33 3.0 0.113 0.226 0.113 0.226 multiply_cannon 775 12.6 0.061 0.062 0.219 0.220 fft3d_ps 431 13.9 0.124 0.124 0.197 0.199 prepare_preconditioner 11 7.0 0.000 0.000 0.158 0.158 potential_pw2rs 42 11.2 0.004 0.004 0.143 0.144 ------------------------------------------------------------------------------- The number of warnings for this run is : 1 ------------------------------------------------------------------------------- **** **** ****** ** PROGRAM ENDED AT 2019-04-20 11:13:46.963 ***** ** *** *** ** PROGRAM RAN ON c00c0d56ac8d ** **** ****** PROGRAM RAN BY ***** ** ** ** ** PROGRAM PROCESS ID 2202 **** ** ******* ** PROGRAM STOPPED IN /opt/i-pi/examples/cp2k/nvt-cl/run_1 g. @SOCKET: Handshaking was successful. Added to the client list. @SOCKET: 19/04/20-11:13:40 Assigning [ none] request id 0 to client with last-id None ( 0/ 1 : ('127.0.0.1', 44378)) !W! @SOCKET: Timeout in getforce, trying again! @SOCKET: 19/04/20-11:13:41 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 44378)) !W! @SOCKET: Timeout in getforce, trying again! ThermoCL inherent dissipation time scale: 2068.715560127575 # Average timings at MD step 0. t/step: 5.84927e-01 @SOCKET: 19/04/20-11:13:42 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 44378)) !W! @SOCKET: Timeout in getforce, trying again! ThermoCL inherent dissipation time scale: 2070.6165266391436 # Average timings at MD step 1. t/step: 4.83447e-01 @SOCKET: 19/04/20-11:13:42 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 44378)) !W! @SOCKET: Timeout in getforce, trying again! ThermoCL inherent dissipation time scale: 2072.364563849028 # Average timings at MD step 2. t/step: 4.90111e-01 @SOCKET: 19/04/20-11:13:43 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 44378)) !W! @SOCKET: Timeout in getforce, trying again! ThermoCL inherent dissipation time scale: 2072.11076701937 # Average timings at MD step 3. t/step: 4.32602e-01 @SOCKET: 19/04/20-11:13:43 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 44378)) !W! @SOCKET: Timeout in getforce, trying again! ThermoCL inherent dissipation time scale: 2070.2067217038757 # Average timings at MD step 4. t/step: 5.84708e-01 @SOCKET: 19/04/20-11:13:44 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 44378)) !W! @SOCKET: Timeout in getforce, trying again! ThermoCL inherent dissipation time scale: 2066.931174882282 # Average timings at MD step 5. t/step: 5.34055e-01 @SOCKET: 19/04/20-11:13:45 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 44378)) !W! @SOCKET: Timeout in getforce, trying again! ThermoCL inherent dissipation time scale: 2065.118137513818 # Average timings at MD step 6. t/step: 4.32946e-01 @SOCKET: 19/04/20-11:13:45 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 44378)) !W! @SOCKET: Timeout in getforce, trying again! ThermoCL inherent dissipation time scale: 2063.3065383108274 # Average timings at MD step 7. t/step: 4.32588e-01 @SOCKET: 19/04/20-11:13:45 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 44378)) !W! @SOCKET: Timeout in getforce, trying again! ThermoCL inherent dissipation time scale: 2064.4218964669026 # Average timings at MD step 8. t/step: 4.90022e-01 @SOCKET: 19/04/20-11:13:46 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 44378)) !W! @SOCKET: Timeout in getforce, trying again! ThermoCL inherent dissipation time scale: 2063.981278671469 # Average timings at MD step 9. t/step: 5.35645e-01 SOFTEXIT CALLED FROM THREAD <_MainThread(MainThread, started 140658705886080)> @ SIMULATION: Exiting cleanly. !W! Soft exit has been requested with message: ' @ SIMULATION: Exiting cleanly.'. Cleaning up. @SOCKET: Shutting down the driver interface. SOFTEXIT: Saving the latest status at the end of the step CP2K exit code: 0 i-Pi exit code: 0 Summary: i-Pi commit aa25d28 works fine. Status: OK EndDate: 2019-04-20 11:13:50+00:00