StartDate: 2019-02-17 19:03:43+00:00 ========== Fetching Git Commit ========== From https://github.com/cp2k/cp2k * branch master -> FETCH_HEAD HEAD is now at badbcfe conventions: suppress __FAST_MATH__,... warnings CommitSHA: badbcfe0ef7b714638fa6c2c2828efcb91b0d6a4 CommitTime: 2019-02-17 14:55:47 +0100 CommitAuthor: Tiziano Müller CommitSubject: conventions: suppress __FAST_MATH__,... warnings ========== Updating Toolchain ========== sending incremental file list .gitignore Dockerfile README_FOR_DEVELOPERS.md README_FOR_USERS.md sent 12,239 bytes received 94 bytes 24,666.00 bytes/sec total size is 242,979 speedup is 19.70 MPI is detected and it appears to be MPICH nvcc not found, disabling CUDA by default You have chosen to install GCC, therefore MPI libraries will have to be installed too Compiling with 16 processes. ==================== Installing binutils ==================== binutils-2.31.1 is already installed, skipping it. Step took 0.00 seconds. ==================== Installing Lcov ==================== lcov-94eac0ee870e58630d8052dca1181b0cf802525f is already installed, skipping it. Step took 0.00 seconds. ==================== Installing Valgrind ==================== valgrind-3.14.0 is already installed, skipping it. Step took 0.00 seconds. Step took 0.00 seconds. ==================== Installing CMake ==================== cmake-3.13.3 is already installed, skipping it. Step took 0.00 seconds. ==================== Installing GCC ==================== gcc-8.2.0 is already installed, skipping it. Step took 0.00 seconds. ==================== Getting proc arch info using OpenBLAS tools ==================== OpenBLAS-0.3.5.tar.gz: OK Checksum of OpenBLAS-0.3.5.tar.gz Ok OpenBLAS detected LIBCORE = haswell OpenBLAS detected ARCH = x86_64 ==================== Installing MPICH ==================== mpich-3.2.1 is already installed, skipping it. Step took 0.00 seconds. ==================== Installing LAPACK ==================== lapack-3.8.0 is already installed, skipping it. Step took 0.00 seconds. ==================== Installing OpenBLAS ==================== openblas-0.3.5 is already installed, skipping it. Step took 0.00 seconds. ==================== Installing FFTW ==================== fftw-3.3.8 is already installed, skipping it. Step took 0.00 seconds. ==================== Installing LIBINT ==================== libint-1.1.6 is already installed, skipping it. Step took 0.00 seconds. ==================== Installing LIBXC ==================== libxc-4.3.0 is already installed, skipping it. Step took 0.00 seconds. ==================== Installing libsmm ==================== libsmm is already installed, skipping it. Step took 0.00 seconds. ==================== Installing Libxsmm ==================== libxsmm-1.10.0 is already installed, skipping it. Step took 0.00 seconds. ==================== Installing ScaLAPACK ==================== scalapack-2.0.2 is already installed, skipping it. Step took 0.00 seconds. ==================== Installing ELPA ==================== elpa-2017.05.003 is already installed, skipping it. Step took 0.00 seconds. ==================== Installing PT-Scotch ==================== scotch-6.0.0 is already installed, skipping it. Step took 0.00 seconds. ==================== Installing ParMETIS ==================== parmetis-4.0.3 is already installed, skipping it. Step took 0.00 seconds. ==================== Installing METIS ==================== METIS is installed together with ParMETIS Step took 0.00 seconds. ==================== Installing SuperLU_DIST ==================== superlu_dist-5.1.2 is already installed, skipping it. Step took 0.00 seconds. ==================== Installing PEXSI ==================== pexsi_dist-0.10.2 is already installed, skipping it. Step took 1.00 seconds. ==================== Installing QUIP ==================== quip_dist-cc83ceea5776c40fcb5ab224a25ab04d62175449 is already installed, skipping it. Step took 0.00 seconds. ==================== Installing gsl ==================== gsl-2.5 is already installed, skipping it. Step took 0.00 seconds. ==================== Installing spglib ==================== spglib-1.12.1 is already installed, skipping it. Step took 0.00 seconds. ==================== Installing hdf5 ==================== hdf5-1.10.4 is already installed, skipping it. Step took 0.00 seconds. ==================== Installing SIRIUS ==================== sirius_dist-6.0.0 is already installed, skipping it. Step took 0.00 seconds. ==================== Installing json_fortran ==================== json-fortran-7.0.0 is already installed, skipping it. Step took 0.00 seconds. ==================== generating arch files ==================== arch files can be found in the /opt/cp2k-toolchain/install/arch subdirectory Wrote /opt/cp2k-toolchain/install/arch/local.sopt Wrote /opt/cp2k-toolchain/install/arch/local.sdbg Wrote /opt/cp2k-toolchain/install/arch/local.ssmp Wrote /opt/cp2k-toolchain/install/arch/local.popt Wrote /opt/cp2k-toolchain/install/arch/local.pdbg Wrote /opt/cp2k-toolchain/install/arch/local.psmp Wrote /opt/cp2k-toolchain/install/arch/local_warn.psmp Wrote /opt/cp2k-toolchain/install/arch/local_valgrind.sopt Wrote /opt/cp2k-toolchain/install/arch/local_valgrind.popt Wrote /opt/cp2k-toolchain/install/arch/local_coverage.sdbg Wrote /opt/cp2k-toolchain/install/arch/local_coverage.pdbg ========================== usage ========================= Done! Now copy: cp /opt/cp2k-toolchain/install/arch/* to the cp2k/arch/ directory To use the installed tools and libraries and cp2k version compiled with it you will first need to execute at the prompt: source /opt/cp2k-toolchain/install/setup To build CP2K you should change directory: cd cp2k/ make -j 16 ARCH=local VERSION="sopt sdbg ssmp popt pdbg psmp" arch files for GPU enabled CUDA versions are named "local_cuda.*" arch files for valgrind versions are named "local_valgrind.*" arch files for coverage versions are named "local_coverage.*" ========== 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 ... Removing stale archives for pdbg ... Resolving dependencies ... Resolving dependencies for pdbg ... 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 ar: creating /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/libdbcsrx.a ar: creating /workspace/cp2k/lib/local/pdbg/libcp2khfxbase.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/libcp2keri_mme.a ar: creating /workspace/cp2k/lib/local/pdbg/libcp2keri_mme.a Updating archive /workspace/cp2k/lib/local/pdbg/libcp2kshg_int.a Updating archive /workspace/cp2k/lib/local/pdbg/libcp2kinput.a Updating archive /workspace/cp2k/lib/local/pdbg/libcp2kfm.a ar: creating /workspace/cp2k/lib/local/pdbg/libcp2kshg_int.a ar: creating /workspace/cp2k/lib/local/pdbg/libcp2kinput.a ar: creating /workspace/cp2k/lib/local/pdbg/libcp2kfm.a Updating archive /workspace/cp2k/lib/local/pdbg/libcp2kao.a ar: creating /workspace/cp2k/lib/local/pdbg/libcp2kao.a Updating archive /workspace/cp2k/lib/local/pdbg/libcp2kpw.a ar: creating /workspace/cp2k/lib/local/pdbg/libcp2kpw.a Updating archive /workspace/cp2k/lib/local/pdbg/libcp2ksubsys.a Updating archive /workspace/cp2k/lib/local/pdbg/libcp2kxc.a ar: creating /workspace/cp2k/lib/local/pdbg/libcp2ksubsys.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/libcp2ktmc.a ar: creating /workspace/cp2k/lib/local/pdbg/libcp2ktmc.a Updating archive /workspace/cp2k/lib/local/pdbg/libcp2kswarm.a Updating archive /workspace/cp2k/lib/local/pdbg/libcp2kmc.a ar: creating /workspace/cp2k/lib/local/pdbg/libcp2kswarm.a Updating archive /workspace/cp2k/lib/local/pdbg/libcp2kmotion.a ar: creating /workspace/cp2k/lib/local/pdbg/libcp2kmc.a /workspace/cp2k/tools/build_utils/fypp -n --line-marker-format=gfortran5 /workspace/cp2k/src/start/cp2k.F cp2k.F90 ar: creating /workspace/cp2k/lib/local/pdbg/libcp2kmotion.a 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-3.2.1/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-4.3.0/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-1.12.1/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="\"Sun Feb 17 19:03:59 UTC 2019\"" -D__COMPILE_HOST="\"run-cp2k-i-pi-a61df3b6-x5wd8\"" -D__COMPILE_REVISION="\"git:badbcfe\"" -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-3.2.1/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-4.3.0/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-1.12.1/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="\"Sun Feb 17 19:03:59 UTC 2019\"" -D__COMPILE_HOST="\"run-cp2k-i-pi-a61df3b6-x5wd8\"" -D__COMPILE_REVISION="\"git:badbcfe\"" -D__DATA_DIR="\"/workspace/cp2k/data\"" -Wl,--enable-new-dtags -L'/opt/cp2k-toolchain/install/mpich-3.2.1/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/mpich-3.2.1/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-4.3.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxc-4.3.0/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-1.12.1/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/spglib-1.12.1/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 -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 2019-02-17 19:04:13.908 ***** ** *** *** ** PROGRAM STARTED ON run-cp2k-i-pi-a61df3b6-x5wd8 ** **** ****** PROGRAM STARTED BY ***** ** ** ** ** PROGRAM PROCESS ID 3840 **** ** ******* ** 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:badbcfe 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 Sun Feb 17 17:06:50 UTC 2019 CP2K| Program compiled on 733dd5712ca8 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 14776584 14776584 14776584 14776584 MEMORY| MemFree 7227116 7227116 7227116 7227116 MEMORY| Buffers 76852 76852 76852 76852 MEMORY| Cached 6240936 6240936 6240936 6240936 MEMORY| Slab 511092 511092 511092 511092 MEMORY| SReclaimable 408468 408468 408468 408468 MEMORY| MemLikelyFree 13953372 13953372 13953372 13953372 GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. ******************************************************************************* ******************************************************************************* ** ** ** ##### ## ## ** ** ## ## ## ## ## ** ** ## ## ## ###### ** ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** ** ## ### ## ## ## ## ## ## ## ## ## ## ** ** ####### ##### ## ##### ## ## #### ## ##### ## ** ** ## ## ** ** ** ** ... make the atoms dance ** ** ** ** Copyright (C) by CP2K developers group (2000 - 2018) ** ** ** ******************************************************************************* 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. # 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 --- Created inet socket with address localhost and port number 21340 @ForceField: Starting the polling thread main loop. @SOCKET: Client asked for connection from ('127.0.0.1', 54554). 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 1545 of file /workspace/cp2k/src/common/mathlib.F Fortran runtime warning: An array temporary was created for argument 'a' of procedure 'diag' At line 1545 of file /workspace/cp2k/src/common/mathlib.F Fortran runtime warning: An array temporary was created for argument 'v' of procedure 'diag' At line 316 of file /workspace/cp2k/src/atom_operators.F Fortran runtime warning: An array temporary was created for argument 'a' of procedure 'dgesv' At line 316 of file /workspace/cp2k/src/atom_operators.F Fortran runtime warning: An array temporary was created for argument 'b' of procedure 'dgesv' At line 1545 of file /workspace/cp2k/src/common/mathlib.F Fortran runtime warning: An array temporary was created for argument 'a' of procedure 'diag' At line 1545 of file /workspace/cp2k/src/common/mathlib.F Fortran runtime warning: An array temporary was created for argument 'v' of procedure 'diag' At line 316 of file /workspace/cp2k/src/atom_operators.F Fortran runtime warning: An array temporary was created for argument 'a' of procedure 'dgesv' At line 316 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 126.648320E+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] 122 ------------------------------------------------------------------------------- - - - 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 0.005 0.006 5.655 5.655 run_driver 1 2.0 1.130 2.256 5.594 5.594 qs_forces 11 3.0 0.001 0.001 3.106 3.106 qs_energies 11 4.0 0.001 0.001 2.613 2.613 scf_env_do_scf 11 5.0 0.001 0.001 2.238 2.238 scf_env_do_scf_inner_loop 31 6.0 0.002 0.003 1.752 1.752 rebuild_ks_matrix 42 7.2 0.000 0.000 1.280 1.280 qs_ks_build_kohn_sham_matrix 42 8.2 0.004 0.004 1.280 1.280 readbuffer_s 57 3.0 0.587 1.174 0.587 1.174 dbcsr_multiply_generic 775 11.6 0.035 0.036 0.923 1.119 mp_sync 190 3.2 0.544 1.082 0.544 1.082 sum_up_and_integrate 42 9.2 0.004 0.005 0.769 0.967 integrate_v_rspace 42 10.2 0.641 0.840 0.765 0.962 qs_ks_update_qs_env 42 7.0 0.000 0.000 0.864 0.865 qs_rho_update_rho 42 7.2 0.000 0.000 0.772 0.772 calculate_rho_elec 42 8.2 0.453 0.559 0.772 0.772 qs_scf_new_mos 31 7.0 0.000 0.000 0.611 0.611 qs_scf_loop_do_ot 31 8.0 0.000 0.000 0.611 0.611 ot_scf_mini 31 9.0 0.001 0.001 0.581 0.582 init_scf_loop 11 6.0 0.000 0.000 0.482 0.482 qs_ks_update_qs_env_forces 11 4.0 0.000 0.000 0.417 0.417 mp_sum_l 3602 12.7 0.226 0.416 0.226 0.416 density_rs2pw 42 9.2 0.002 0.002 0.305 0.410 ot_mini 31 10.0 0.000 0.000 0.399 0.399 make_m2s 1550 12.6 0.031 0.031 0.336 0.338 qs_ot_get_derivative 31 11.0 0.000 0.000 0.326 0.327 pw_transfer 515 10.7 0.016 0.017 0.323 0.324 fft_wrap_pw1pw2 431 11.9 0.003 0.003 0.301 0.302 rs_pw_transfer 358 11.0 0.003 0.003 0.193 0.301 fft_wrap_pw1pw2_100 179 12.3 0.049 0.049 0.266 0.268 init_scf_run 11 5.0 0.001 0.001 0.261 0.261 scf_env_initial_rho_setup 11 6.0 0.000 0.001 0.261 0.261 rs_pw_transfer_RS2PW_100 53 10.8 0.037 0.037 0.149 0.257 mp_waitall_1 22058 15.8 0.143 0.252 0.143 0.252 wfi_extrapolate 11 7.0 0.000 0.001 0.227 0.227 mp_bcast_im 65 9.9 0.113 0.225 0.113 0.225 readbuffer_dv 33 3.0 0.112 0.224 0.112 0.224 make_images 1550 13.6 0.036 0.036 0.218 0.220 multiply_cannon 775 12.6 0.055 0.055 0.189 0.189 fft3d_ps 431 13.9 0.114 0.115 0.169 0.171 prepare_preconditioner 11 7.0 0.000 0.000 0.139 0.139 potential_pw2rs 42 11.2 0.002 0.002 0.118 0.119 ------------------------------------------------------------------------------- The number of warnings for this run is : 1 ------------------------------------------------------------------------------- **** **** ****** ** PROGRAM ENDED AT 2019-02-17 19:04:19.695 ***** ** *** *** ** PROGRAM RAN ON run-cp2k-i-pi-a61df3b6-x5wd8 ** **** ****** PROGRAM RAN BY ***** ** ** ** ** PROGRAM PROCESS ID 3840 **** ** ******* ** PROGRAM STOPPED IN /opt/i-pi/examples/cp2k/nvt-cl/run_1 g. @SOCKET: Handshaking was successful. Added to the client list. @SOCKET: 19/02/17-19:04:14 Assigning [ none] request id 0 to client with last-id None ( 0/ 1 : ('127.0.0.1', 54554)) !W! @SOCKET: Timeout in getforce, trying again! @SOCKET: 19/02/17-19:04:15 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 54554)) !W! @SOCKET: Timeout in getforce, trying again! ThermoCL inherent dissipation time scale: 2068.715560127575 # Average timings at MD step 0. t/step: 4.86818e-01 @SOCKET: 19/02/17-19:04:15 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 54554)) !W! @SOCKET: Timeout in getforce, trying again! ThermoCL inherent dissipation time scale: 2070.6165266391436 # Average timings at MD step 1. t/step: 4.32416e-01 @SOCKET: 19/02/17-19:04:16 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 54554)) !W! @SOCKET: Timeout in getforce, trying again! ThermoCL inherent dissipation time scale: 2072.364563849028 # Average timings at MD step 2. t/step: 4.33842e-01 @SOCKET: 19/02/17-19:04:16 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 54554)) !W! @SOCKET: Timeout in getforce, trying again! ThermoCL inherent dissipation time scale: 2072.11076701937 # Average timings at MD step 3. t/step: 3.83522e-01 @SOCKET: 19/02/17-19:04:17 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 54554)) !W! @SOCKET: Timeout in getforce, trying again! ThermoCL inherent dissipation time scale: 2070.2067217038757 # Average timings at MD step 4. t/step: 4.84243e-01 @SOCKET: 19/02/17-19:04:17 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 54554)) !W! @SOCKET: Timeout in getforce, trying again! ThermoCL inherent dissipation time scale: 2066.931174882282 # Average timings at MD step 5. t/step: 4.31316e-01 @SOCKET: 19/02/17-19:04:18 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 54554)) !W! @SOCKET: Timeout in getforce, trying again! ThermoCL inherent dissipation time scale: 2065.118137513818 # Average timings at MD step 6. t/step: 3.82781e-01 @SOCKET: 19/02/17-19:04:18 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 54554)) !W! @SOCKET: Timeout in getforce, trying again! ThermoCL inherent dissipation time scale: 2063.3065383108274 # Average timings at MD step 7. t/step: 3.80981e-01 @SOCKET: 19/02/17-19:04:18 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 54554)) !W! @SOCKET: Timeout in getforce, trying again! ThermoCL inherent dissipation time scale: 2064.4218964669026 # Average timings at MD step 8. t/step: 4.32162e-01 @SOCKET: 19/02/17-19:04:19 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 54554)) !W! @SOCKET: Timeout in getforce, trying again! ThermoCL inherent dissipation time scale: 2063.981278671469 # Average timings at MD step 9. t/step: 4.30338e-01 SOFTEXIT CALLED FROM THREAD <_MainThread(MainThread, started 139836410391424)> @ SIMULATION: Exiting cleanly. !W! Soft exit has been requested with message: ' @ SIMULATION: Exiting cleanly.'. Cleaning up. SOFTEXIT: Saving the latest status at the end of the step @SOCKET: Shutting down the driver interface. CP2K exit code: 0 i-Pi exit code: 0 Summary: i-Pi commit e4922bb works fine. Status: OK EndDate: 2019-02-17 19:04:20+00:00