StartDate: 2021-10-16 19:04:24+00:00 CpuId: 12x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm GpuId: 1x Tesla V100-SXM2-16GB CommitSHA: 7ba64be02eb0465aaba17e7aad18dd3355052545 CommitTime: 2021-10-16 15:22:33 +0200 CommitAuthor: Ole Schütt CommitSubject: Prettify qmmm_per_elpot.F Trying to pull image cp2k-toolchain-cuda-volta... image not found. #################### Building Image cp2k-toolchain-cuda-volta #################### Dockerfile: /tools/toolchain/Dockerfile.cuda Build-Args: LIBINT_LMAX=4 GPU_VERSION=V100 Sending build context to Docker daemon 509.4kB Step 1/35 : FROM nvidia/cuda:11.3.1-devel-ubuntu20.04 11.3.1-devel-ubuntu20.04: Pulling from nvidia/cuda 35807b77a593: Already exists 8cc2069c2ac6: Already exists 6bdecfdaf382: Already exists 9bd5362fc94d: Already exists 7da4fbc872e1: Already exists d829b8d085c2: Already exists 7a9588443c0e: Already exists 8fe2bd57f2b3: Already exists 7823f5e23c40: Already exists Digest: sha256:27c6a8ccbf19eb41db92c47b0ad9e40e7c3b127c5913274709992023ed8bd688 Status: Downloaded newer image for nvidia/cuda:11.3.1-devel-ubuntu20.04 ---> eb73e7b17218 Step 2/35 : ENV CUDA_PATH /usr/local/cuda ---> Using cache ---> dc97d139d9af Step 3/35 : ENV LD_LIBRARY_PATH /usr/local/cuda/lib64 ---> Using cache ---> 4b36f1193545 Step 4/35 : COPY ./install_requirements_ubuntu.sh . ---> Using cache ---> 9715e1a900a2 Step 5/35 : RUN ./install_requirements_ubuntu.sh ---> Using cache ---> 346f62cb72ab Step 6/35 : COPY ./install_tensorflow.sh ./ ---> Using cache ---> e1ff25a76179 Step 7/35 : RUN ./install_tensorflow.sh ubuntu ---> Using cache ---> 1344c5ef10de Step 8/35 : RUN apt-get update -qq && apt-get install -qq --no-install-recommends gfortran mpich libmpich-dev && rm -rf /var/lib/apt/lists/* ---> Using cache ---> 210c24aa84b4 Step 9/35 : WORKDIR /opt/cp2k-toolchain ---> Using cache ---> e049408829c6 Step 10/35 : RUN mkdir scripts ---> Using cache ---> 60c5dd87a6f3 Step 11/35 : COPY ./scripts/VERSION ./scripts/parse_if.py ./scripts/tool_kit.sh ./scripts/common_vars.sh ./scripts/signal_trap.sh ./scripts/get_openblas_arch.sh ./scripts/ ---> Using cache ---> c52725b00613 Step 12/35 : ARG GPU_VERSION ---> Using cache ---> 5c9ec796349e Step 13/35 : ARG LIBINT_LMAX=5 ---> Using cache ---> ee7bb98a76f5 Step 14/35 : COPY ./install_cp2k_toolchain.sh . ---> Using cache ---> 53d2d36020c2 Step 15/35 : RUN ./install_cp2k_toolchain.sh --mpi-mode=mpich --libint-lmax=${LIBINT_LMAX} --enable-cuda=yes --gpu-ver=${GPU_VERSION} --dry-run ---> Using cache ---> 56f44237e641 Step 16/35 : COPY ./scripts/stage0/ ./scripts/stage0/ ---> Using cache ---> ec91bfd75880 Step 17/35 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Using cache ---> 6daef6f44f10 Step 18/35 : COPY ./scripts/stage1/ ./scripts/stage1/ ---> ac2c28439c43 Step 19/35 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Running in 02caf57c4335 ==================== Finding MPICH from system paths ==================== path to mpirun is /usr/bin/mpirun path to mpicc is /usr/bin/mpicc path to mpif90 is /usr/bin/mpif90 path to mpicxx is /usr/bin/mpicxx libmpifort is found in ld search path libmpicxx is found in ld search path libmpi is found in ld search path Step mpich took 0.00 seconds. Removing intermediate container 02caf57c4335 ---> 278ae4d4d7fc Step 20/35 : COPY ./scripts/stage2/ ./scripts/stage2/ ---> 083bd5e2db83 Step 21/35 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Running in 24921c57d374 ==================== Installing OpenBLAS ==================== OpenBLAS-0.3.10.tar.gz: OK Checksum of OpenBLAS-0.3.10.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/openblas-0.3.10 Step openblas took 183.00 seconds. Removing intermediate container 24921c57d374 ---> 847b43663f98 Step 22/35 : COPY ./scripts/stage3/ ./scripts/stage3/ ---> 9373fc3afa2e Step 23/35 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Running in 1ef0dbf494c8 ==================== Installing FFTW ==================== fftw-3.3.8.tar.gz: OK Checksum of fftw-3.3.8.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/fftw-3.3.8 Step fftw took 95.00 seconds. ==================== Installing LIBINT ==================== libint-v2.6.0-cp2k-lmax-4.tgz: OK Checksum of libint-v2.6.0-cp2k-lmax-4.tgz Ok Installing from scratch into /opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-4 Step libint took 582.00 seconds. ==================== Installing LIBXC ==================== libxc-5.1.6.tar.gz: OK Checksum of libxc-5.1.6.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libxc-5.1.6 Step libxc took 100.00 seconds. Removing intermediate container 1ef0dbf494c8 ---> 1b28453fbe5d Step 24/35 : COPY ./scripts/stage4/ ./scripts/stage4/ ---> f88f5bc80f3f Step 25/35 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Running in 5b6668672bde Step libsmm took 0.00 seconds. ==================== Installing Libxsmm ==================== libxsmm-1.16.2.tar.gz: OK Checksum of libxsmm-1.16.2.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libxsmm-1.16.2 Step libxsmm took 24.00 seconds. ==================== Installing ScaLAPACK ==================== scalapack-2.1.0.tgz: OK Checksum of scalapack-2.1.0.tgz Ok Installing from scratch into /opt/cp2k-toolchain/install/scalapack-2.1.0 Step scalapack took 85.00 seconds. ==================== Installing COSMA ==================== COSMA-v2.5.0.tar.gz: OK Checksum of COSMA-v2.5.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/COSMA-2.5.0 Step cosma took 57.00 seconds. Removing intermediate container 5b6668672bde ---> 2468d7fa9665 Step 26/35 : COPY ./scripts/stage5/ ./scripts/stage5/ ---> 40d83604d6d3 Step 27/35 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Running in 629de0c1aa5a ==================== Installing ELPA ==================== elpa-2021.05.001.tar.gz: OK Checksum of elpa-2021.05.001.tar.gz Ok patching file nvcc_wrap Installing from scratch into /opt/cp2k-toolchain/install/elpa-2021.05.001/cpu Installing from scratch into /opt/cp2k-toolchain/install/elpa-2021.05.001/nvidia Step elpa took 541.00 seconds. Step ptscotch took 0.00 seconds. Step superlu took 0.00 seconds. Step pexsi took 0.00 seconds. Removing intermediate container 629de0c1aa5a ---> 3590e9174855 Step 28/35 : COPY ./scripts/stage6/ ./scripts/stage6/ ---> 9f015f3a1383 Step 29/35 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Running in 2c850d916ba8 Step quip took 0.00 seconds. ==================== Installing gsl ==================== gsl-2.6.tar.gz: OK Checksum of gsl-2.6.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/gsl-2.6 Step gsl took 58.00 seconds. Step plumed took 0.00 seconds. Removing intermediate container 2c850d916ba8 ---> 32985935c29c Step 30/35 : COPY ./scripts/stage7/ ./scripts/stage7/ ---> 889c285aeeca Step 31/35 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Running in 720ebb1fa35e ==================== Installing hdf5 ==================== hdf5-1.12.0.tar.bz2: OK Checksum of hdf5-1.12.0.tar.bz2 Ok Installing from scratch into /opt/cp2k-toolchain/install/hdf5-1.12.0 Step hdf5 took 158.00 seconds. Step libvdwxc took 0.00 seconds. ==================== Installing spglib ==================== spglib-1.16.0.tar.gz: OK Checksum of spglib-1.16.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/spglib-1.16.0 Step spglib took 6.00 seconds. ==================== Installing libvori ==================== libvori-210412.tar.gz: OK Checksum of libvori-210412.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libvori-210412 Step libvori took 24.00 seconds. Removing intermediate container 720ebb1fa35e ---> a9487a10700b Step 32/35 : COPY ./scripts/stage8/ ./scripts/stage8/ ---> 3a5b8e2e8d0a Step 33/35 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Running in f5860aa016f3 ==================== Installing spfft ==================== SpFFT-1.0.3.tar.gz: OK Checksum of SpFFT-1.0.3.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/SpFFT-1.0.3 Step spfft took 18.00 seconds. ==================== Installing spla ==================== SpLA-1.4.0.tar.gz: OK Checksum of SpLA-1.4.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/SpLA-1.4.0 Step spla took 24.00 seconds. ==================== Installing SIRIUS ==================== SIRIUS-7.2.7.tar.gz: OK Checksum of SIRIUS-7.2.7.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/sirius-7.2.7 Step sirius took 369.00 seconds. Removing intermediate container f5860aa016f3 ---> 90ab78322b59 Step 34/35 : COPY ./scripts/arch_base.tmpl ./scripts/generate_arch_files.sh ./scripts/ ---> 148336674d4e Step 35/35 : RUN ./scripts/generate_arch_files.sh && rm -rf ./build ---> Running in 111a66afe307 ==================== generating arch files ==================== arch files can be found in the /opt/cp2k-toolchain/install/arch subdirectory path to nvcc is /usr/local/cuda/bin/nvcc libcudart is found in ld search path libnvrtc is found in ld search path libcuda is found in ld search path libcufft is found in ld search path libcublas is found in ld search path Found lib directory /usr/local/cuda-11.3/targets/x86_64-linux/lib Found lib directory /usr/local/cuda-11.3/targets/x86_64-linux/lib Found lib directory /usr/local/cuda-11.3/targets/x86_64-linux/lib/stubs Found lib directory /usr/local/cuda-11.3/targets/x86_64-linux/lib Found lib directory /usr/local/cuda-11.3/targets/x86_64-linux/lib Wrote /opt/cp2k-toolchain/install/arch/local.ssmp Wrote /opt/cp2k-toolchain/install/arch/local_static.ssmp Wrote /opt/cp2k-toolchain/install/arch/local.sdbg Wrote /opt/cp2k-toolchain/install/arch/local.psmp Wrote /opt/cp2k-toolchain/install/arch/local.pdbg Wrote /opt/cp2k-toolchain/install/arch/local_static.psmp Wrote /opt/cp2k-toolchain/install/arch/local_warn.psmp Wrote /opt/cp2k-toolchain/install/arch/local_coverage.pdbg Wrote /opt/cp2k-toolchain/install/arch/local_cuda.ssmp Wrote /opt/cp2k-toolchain/install/arch/local_cuda.sdbg Wrote /opt/cp2k-toolchain/install/arch/local_cuda.psmp Wrote /opt/cp2k-toolchain/install/arch/local_cuda.pdbg Wrote /opt/cp2k-toolchain/install/arch/local_cuda_warn.psmp Wrote /opt/cp2k-toolchain/install/arch/local_coverage_cuda.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 12 ARCH=local VERSION="ssmp sdbg psmp pdbg" arch files for GPU enabled CUDA versions are named "local_cuda.*" arch files for GPU enabled HIP versions are named "local_hip.*" arch files for coverage versions are named "local_coverage.*" Note that these pre-built arch files are for the GNU compiler, users have to adapt them for other compilers. It is possible to use the provided CP2K arch files as guidance. Removing intermediate container 111a66afe307 ---> 4962edf9d6d2 Successfully built 4962edf9d6d2 Successfully tagged gcr.io/cp2k-org-project/img_cp2k-toolchain-cuda-volta-arch-b51:gittree-0aac0cd-buildargs-d17107f Pushing image cp2k-toolchain-cuda-volta... done. Trying to pull image cp2k-perf-cuda-volta... image not found. #################### Building Image cp2k-perf-cuda-volta #################### Dockerfile: /tools/docker/Dockerfile.test_performance_cuda Build-Args: TOOLCHAIN=gcr.io/cp2k-org-project/img_cp2k-toolchain-cuda-volta-arch-b51:gittree-0aac0cd-buildargs-d17107f Sending build context to Docker daemon 78.85kB Step 1/9 : ARG TOOLCHAIN=cp2k/toolchain:latest Step 2/9 : FROM ${TOOLCHAIN} ---> 4962edf9d6d2 Step 3/9 : WORKDIR /workspace ---> Running in b50077e180a3 Removing intermediate container b50077e180a3 ---> fea298659c76 Step 4/9 : COPY ./scripts/install_basics.sh . ---> 2a4cd0c13d69 Step 5/9 : RUN ./install_basics.sh ---> Running in fd0d023ccd56 Installing Ubuntu packages... debconf: delaying package configuration, since apt-utils is not installed Selecting previously unselected package libpopt0:amd64. (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 18595 files and directories currently installed.) Preparing to unpack .../libpopt0_1.16-14_amd64.deb ... Unpacking libpopt0:amd64 (1.16-14) ... Selecting previously unselected package rsync. Preparing to unpack .../rsync_3.1.3-8_amd64.deb ... Unpacking rsync (3.1.3-8) ... Setting up libpopt0:amd64 (1.16-14) ... Setting up rsync (3.1.3-8) ... invoke-rc.d: could not determine current runlevel invoke-rc.d: policy-rc.d denied execution of start. Processing triggers for libc-bin (2.31-0ubuntu9.2) ... /sbin/ldconfig.real: File /lib/x86_64-linux-gnu/libnvidia-allocator.so.450.51.06 is empty, not checked. /sbin/ldconfig.real: File /lib/x86_64-linux-gnu/libnvidia-cfg.so.450.51.06 is empty, not checked. /sbin/ldconfig.real: File /lib/x86_64-linux-gnu/libnvidia-opencl.so.450.51.06 is empty, not checked. /sbin/ldconfig.real: File /lib/x86_64-linux-gnu/libnvidia-ptxjitcompiler.so.450.51.06 is empty, not checked. /sbin/ldconfig.real: File /lib/x86_64-linux-gnu/libcuda.so.450.51.06 is empty, not checked. /sbin/ldconfig.real: File /lib/x86_64-linux-gnu/libnvidia-compiler.so.450.51.06 is empty, not checked. /sbin/ldconfig.real: File /lib/x86_64-linux-gnu/libnvidia-ml.so.450.51.06 is empty, not checked. done. Cloning cp2k repository... done. Removing intermediate container fd0d023ccd56 ---> 3cb26d8573c8 Step 6/9 : COPY ./scripts/install_performance.sh . ---> 53e41199ef02 Step 7/9 : RUN ./install_performance.sh "local_cuda" ---> Running in f4d2771ae3b7 './local.pdbg' -> '/opt/cp2k-toolchain/install/arch/local.pdbg' './local.psmp' -> '/opt/cp2k-toolchain/install/arch/local.psmp' './local.sdbg' -> '/opt/cp2k-toolchain/install/arch/local.sdbg' './local.ssmp' -> '/opt/cp2k-toolchain/install/arch/local.ssmp' './local_coverage.pdbg' -> '/opt/cp2k-toolchain/install/arch/local_coverage.pdbg' './local_coverage_cuda.pdbg' -> '/opt/cp2k-toolchain/install/arch/local_coverage_cuda.pdbg' './local_cuda.pdbg' -> '/opt/cp2k-toolchain/install/arch/local_cuda.pdbg' './local_cuda.psmp' -> '/opt/cp2k-toolchain/install/arch/local_cuda.psmp' './local_cuda.sdbg' -> '/opt/cp2k-toolchain/install/arch/local_cuda.sdbg' './local_cuda.ssmp' -> '/opt/cp2k-toolchain/install/arch/local_cuda.ssmp' './local_cuda_warn.psmp' -> '/opt/cp2k-toolchain/install/arch/local_cuda_warn.psmp' './local_static.psmp' -> '/opt/cp2k-toolchain/install/arch/local_static.psmp' './local_static.ssmp' -> '/opt/cp2k-toolchain/install/arch/local_static.ssmp' './local_warn.psmp' -> '/opt/cp2k-toolchain/install/arch/local_warn.psmp' Warming cache by trying to compile cp2k... done. Removing intermediate container f4d2771ae3b7 ---> bc62ea5aabaa Step 8/9 : COPY ./scripts/ci_entrypoint.sh ./scripts/test_performance.sh ./scripts/plot_performance.py ./ ---> 0a82cef03175 Step 9/9 : CMD ["./ci_entrypoint.sh", "./test_performance.sh", "local_cuda"] ---> Running in 3291455a5788 Removing intermediate container 3291455a5788 ---> 7f2416c6d53d Successfully built 7f2416c6d53d Successfully tagged gcr.io/cp2k-org-project/img_cp2k-perf-cuda-volta-arch-b51:gittree-f50f874-buildargs-f6a354f Pushing image cp2k-perf-cuda-volta... done. #################### Running Image cp2k-perf-cuda-volta #################### ========== Fetching Git Commit ========== CommitSHA: 7ba64be02eb0465aaba17e7aad18dd3355052545 CommitTime: 2021-10-16 15:22:33 +0200 CommitAuthor: Ole Schütt CommitSubject: Prettify qmmm_per_elpot.F ========== Running Test ========== ========== Compiling CP2K ========== Compiling cp2k... done. ========== Running Performance Test ========== Running H2O-64.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/H2O-64_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.030 0.030 95.227 95.228 qs_mol_dyn_low 1 2.0 0.004 0.004 94.793 94.796 qs_forces 11 3.9 0.001 0.001 94.743 94.743 qs_energies 11 4.9 0.001 0.001 81.564 81.565 scf_env_do_scf 11 5.9 0.001 0.001 63.251 63.251 velocity_verlet 10 3.0 0.001 0.001 59.467 59.484 scf_env_do_scf_inner_loop 108 6.5 0.005 0.008 52.258 52.258 rebuild_ks_matrix 119 8.3 0.001 0.001 25.898 25.907 qs_ks_build_kohn_sham_matrix 119 9.3 0.016 0.016 25.898 25.907 dbcsr_multiply_generic 2286 12.5 0.128 0.128 23.448 23.491 qs_ks_update_qs_env 119 7.6 0.001 0.001 23.129 23.138 qs_scf_new_mos 108 7.5 0.001 0.001 17.801 17.807 qs_scf_loop_do_ot 108 8.5 0.001 0.001 17.801 17.806 ot_scf_mini 108 9.5 0.003 0.003 16.121 16.131 qs_rho_update_rho 119 7.7 0.001 0.001 15.146 15.165 calculate_rho_elec 119 8.7 0.907 0.911 15.146 15.164 sum_up_and_integrate 119 10.3 0.169 0.169 14.751 14.794 integrate_v_rspace 119 11.3 0.357 0.358 14.582 14.625 multiply_cannon 2286 13.5 0.394 0.397 14.192 14.203 pw_transfer 1439 11.6 0.083 0.083 14.036 14.143 fft_wrap_pw1pw2 1201 12.6 0.010 0.010 13.685 13.793 multiply_cannon_loop 2286 14.5 0.145 0.147 12.890 12.895 fft_wrap_pw1pw2_140 487 13.2 0.002 0.002 11.596 11.694 multiply_cannon_multrec 4572 15.5 1.530 1.533 11.038 11.038 init_scf_loop 11 6.9 0.000 0.000 10.918 10.918 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 10.035 10.035 ot_mini 108 10.5 0.001 0.001 9.750 9.757 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 9.417 9.568 density_rs2pw 119 9.7 0.006 0.006 9.100 9.242 grid_integrate_task_list 119 12.3 8.782 8.824 8.782 8.824 prepare_preconditioner 11 7.9 0.000 0.000 8.059 8.061 make_preconditioner 11 8.9 0.000 0.000 8.059 8.061 init_scf_run 11 5.9 0.001 0.001 7.667 7.667 scf_env_initial_rho_setup 11 6.9 0.000 0.001 7.666 7.667 make_m2s 4572 13.5 0.042 0.042 7.583 7.591 make_images 4572 14.5 1.421 1.426 7.411 7.420 make_full_inverse_cholesky 11 9.9 0.000 0.000 7.153 7.370 pw_cuda_r3dc1d_3d_ps 606 14.1 0.009 0.009 7.144 7.168 pw_cuda_c1dr3d_3d_ps 595 15.2 0.008 0.009 6.527 6.659 qs_ot_get_derivative 108 11.5 0.001 0.001 6.464 6.472 dbcsr_mm_accdrv_process 9594 16.2 1.202 1.755 6.459 6.465 potential_pw2rs 119 12.3 0.036 0.037 5.443 5.443 qs_env_update_s_mstruct 11 6.9 0.000 0.000 5.085 5.166 grid_collocate_task_list 119 9.7 5.069 5.132 5.069 5.132 jit_kernel_multiply 13 15.8 4.513 5.060 4.513 5.060 build_core_ppl_forces 11 5.9 4.730 4.850 4.730 4.850 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 4.512 4.578 qs_create_task_list 11 7.9 0.000 0.000 4.142 4.286 generate_qs_task_list 11 8.9 1.956 1.994 4.142 4.286 rs_pw_transfer 974 11.9 0.012 0.013 4.025 4.179 calculate_first_density_matrix 1 7.0 0.000 0.000 4.126 4.127 calculate_dm_sparse 119 9.5 0.001 0.001 4.015 4.021 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.605 3.606 wfi_extrapolate 11 7.9 0.001 0.001 3.347 3.347 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 3.277 3.278 ot_diis_step 108 11.5 0.005 0.005 3.269 3.269 multiply_cannon_multrec_finali 2286 16.5 0.004 0.004 3.049 3.058 dbcsr_mm_multrec_finalize 2286 17.5 0.022 0.022 3.044 3.053 dbcsr_mm_sched_finalize 2286 18.5 3.019 3.027 3.022 3.031 pw_cuda_fg 606 15.1 3.010 3.027 3.010 3.027 cp_fm_cholesky_invert 11 10.9 2.979 2.980 2.979 2.980 dbcsr_complete_redistribute 329 12.2 1.229 1.269 2.728 2.940 hybrid_alltoall_any 4725 16.4 1.734 1.734 2.842 2.853 mp_alltoall_z22v 1201 16.6 2.830 2.840 2.830 2.840 qs_ot_get_p 119 10.4 0.001 0.001 2.786 2.795 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.793 2.793 make_images_data 4572 15.5 0.048 0.048 2.781 2.791 mp_waitall_1 64982 16.9 2.638 2.766 2.638 2.766 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.729 2.737 apply_single 119 13.6 0.001 0.001 2.729 2.737 pw_cuda_sf 595 16.2 2.679 2.689 2.679 2.689 build_core_ppl 11 7.9 2.598 2.654 2.598 2.654 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.001 2.620 2.621 qs_ot_get_derivative_taylor 59 13.0 0.002 0.002 2.447 2.454 qs_vxc_create 119 10.3 0.002 0.002 2.322 2.377 xc_vxc_pw_create 119 11.3 0.676 0.681 2.321 2.375 build_kinetic_matrix_low 22 6.9 2.243 2.244 2.327 2.328 build_overlap_matrix_low 22 6.9 2.208 2.211 2.292 2.295 pw_poisson_solve 119 10.3 0.784 0.785 2.233 2.233 pw_cuda_cff 606 15.1 2.202 2.213 2.202 2.213 rs_pw_transfer_RS2PW_140 130 11.5 1.498 1.518 2.021 2.188 pw_cuda_ffc 595 16.2 1.976 2.075 1.976 2.075 copy_dbcsr_to_fm 153 11.3 0.003 0.003 2.044 2.058 dbcsr_special_finalize 6858 15.5 0.033 0.033 1.989 1.994 yz_to_x 606 15.1 0.444 0.449 1.895 1.913 ------------------------------------------------------------------------------- Plot: name="H2O-64_timings_6cpu_1gpu", title="Timings of H2O-64 with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="rest", label="rest", y=69.114, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=8.782, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=5.069, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=4.73, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="jit_kernel_multiply", label="jit_kernel_multiply", y=4.513, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="dbcsr_mm_sched_finalize", label="dbcsr_mm_sched_finalize", y=3.019, yerr=0.0 Running H2O-64_nonortho.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/H2O-64_nonortho_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.023 0.024 91.576 91.577 qs_mol_dyn_low 1 2.0 0.004 0.004 91.117 91.120 qs_forces 11 3.9 0.001 0.001 91.067 91.067 qs_energies 11 4.9 0.001 0.001 77.478 77.480 scf_env_do_scf 11 5.9 0.001 0.001 59.782 59.782 velocity_verlet 10 3.0 0.001 0.001 58.940 58.959 scf_env_do_scf_inner_loop 96 6.5 0.005 0.007 48.738 48.738 rebuild_ks_matrix 107 8.3 0.001 0.001 25.299 25.301 qs_ks_build_kohn_sham_matrix 107 9.3 0.014 0.014 25.299 25.300 qs_ks_update_qs_env 107 7.6 0.001 0.001 22.019 22.020 dbcsr_multiply_generic 1966 12.4 0.110 0.111 19.991 20.070 qs_rho_update_rho 107 7.7 0.001 0.001 15.587 15.608 calculate_rho_elec 107 8.7 0.811 0.819 15.587 15.607 sum_up_and_integrate 107 10.3 0.151 0.152 15.324 15.415 qs_scf_new_mos 96 7.5 0.001 0.001 15.329 15.345 qs_scf_loop_do_ot 96 8.5 0.001 0.001 15.328 15.344 integrate_v_rspace 107 11.3 0.322 0.322 15.173 15.265 ot_scf_mini 96 9.5 0.003 0.003 13.834 13.835 pw_transfer 1295 11.6 0.073 0.074 12.591 12.675 fft_wrap_pw1pw2 1081 12.6 0.008 0.008 12.276 12.358 multiply_cannon 1966 13.4 0.341 0.345 11.685 11.693 init_scf_loop 11 6.9 0.000 0.000 10.971 10.971 multiply_cannon_loop 1966 14.4 0.125 0.125 10.572 10.583 fft_wrap_pw1pw2_140 439 13.2 0.002 0.002 10.417 10.499 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 10.285 10.286 grid_integrate_task_list 107 12.3 9.997 10.087 9.997 10.087 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 9.404 9.544 multiply_cannon_multrec 3932 15.4 1.464 1.537 9.149 9.155 density_rs2pw 107 9.7 0.005 0.005 8.151 8.242 ot_mini 96 10.5 0.001 0.001 8.222 8.223 prepare_preconditioner 11 7.9 0.000 0.000 7.981 7.984 make_preconditioner 11 8.9 0.000 0.000 7.981 7.984 make_full_inverse_cholesky 11 9.9 0.000 0.000 7.056 7.278 init_scf_run 11 5.9 0.001 0.001 6.807 6.807 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.806 6.807 make_m2s 3932 13.4 0.036 0.036 6.801 6.806 make_images 3932 14.4 1.271 1.280 6.649 6.654 grid_collocate_task_list 107 9.7 6.566 6.598 6.566 6.598 pw_cuda_r3dc1d_3d_ps 546 14.1 0.009 0.009 6.432 6.440 pw_cuda_c1dr3d_3d_ps 535 15.2 0.008 0.008 5.831 5.922 qs_env_update_s_mstruct 11 6.9 0.000 0.000 5.477 5.519 qs_ot_get_derivative 96 11.5 0.001 0.001 5.359 5.360 dbcsr_mm_accdrv_process 8450 16.1 1.132 1.324 5.045 5.056 potential_pw2rs 107 12.3 0.032 0.033 4.854 4.856 build_core_ppl_forces 11 5.9 4.704 4.815 4.704 4.815 qs_create_task_list 11 7.9 0.000 0.000 4.534 4.563 generate_qs_task_list 11 8.9 2.506 2.524 4.534 4.563 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 4.493 4.559 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 4.038 4.039 rs_pw_transfer 878 11.9 0.011 0.011 3.645 3.766 wfi_extrapolate 11 7.9 0.001 0.001 3.476 3.476 jit_kernel_multiply 12 15.7 3.248 3.432 3.248 3.432 calculate_dm_sparse 107 9.5 0.001 0.001 3.279 3.299 calculate_first_density_matrix 1 7.0 0.000 0.000 3.103 3.103 cp_fm_cholesky_invert 11 10.9 2.971 2.971 2.971 2.971 dbcsr_complete_redistribute 317 12.2 1.227 1.232 2.683 2.903 ot_diis_step 96 11.5 0.004 0.004 2.847 2.848 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.759 2.759 multiply_cannon_multrec_finali 1966 16.4 0.004 0.004 2.640 2.708 dbcsr_mm_multrec_finalize 1966 17.4 0.019 0.020 2.636 2.704 pw_cuda_fg 546 15.1 2.694 2.696 2.694 2.696 dbcsr_mm_sched_finalize 1966 18.4 2.614 2.681 2.617 2.684 build_core_ppl 11 7.9 2.577 2.631 2.577 2.631 hybrid_alltoall_any 4079 16.3 1.559 1.561 2.579 2.590 mp_alltoall_z22v 1081 16.6 2.513 2.524 2.513 2.524 make_images_data 3932 15.4 0.041 0.041 2.506 2.511 apply_preconditioner_dbcsr 107 12.6 0.000 0.000 2.436 2.439 apply_single 107 13.6 0.000 0.000 2.436 2.439 mp_waitall_1 55926 16.8 2.350 2.427 2.350 2.427 qs_ot_get_p 107 10.4 0.001 0.001 2.421 2.422 pw_cuda_sf 535 16.2 2.407 2.413 2.407 2.413 build_kinetic_matrix_low 22 6.9 2.251 2.254 2.335 2.339 build_overlap_matrix_low 22 6.9 2.205 2.207 2.291 2.297 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.287 2.287 qs_vxc_create 107 10.3 0.002 0.002 2.037 2.077 xc_vxc_pw_create 107 11.3 0.605 0.609 2.035 2.075 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 2.070 2.074 pw_cuda_cff 546 15.1 2.008 2.013 2.008 2.013 pw_poisson_solve 107 10.3 0.706 0.707 2.003 2.004 copy_dbcsr_to_fm 147 11.2 0.003 0.003 1.983 1.984 rs_pw_transfer_RS2PW_140 118 11.5 1.363 1.381 1.841 1.970 qs_ot_get_derivative_taylor 53 13.0 0.002 0.002 1.948 1.953 ------------------------------------------------------------------------------- Plot: name="H2O-64_nonortho_timings_6cpu_1gpu", title="Timings of H2O-64_nonortho with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="rest", label="rest", y=64.08999999999999, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=9.997, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=6.566, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=4.704, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="jit_kernel_multiply", label="jit_kernel_multiply", y=3.248, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="cp_fm_cholesky_invert", label="cp_fm_cholesky_invert", y=2.971, yerr=0.0 Running GW_PBE_4benzene.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/GW_PBE_4benzene_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.019 0.021 517.594 517.595 qs_energies 1 2.0 0.000 0.000 517.279 517.282 mp2_main 1 3.0 0.000 0.000 510.092 510.095 mp2_gpw_main 1 4.0 0.000 0.000 506.760 506.763 rpa_ri_compute_en 1 5.0 0.000 0.000 493.887 493.890 rpa_num_int 1 6.0 0.000 0.000 493.878 493.881 dbcsr_t_total 2336 9.6 0.015 0.015 464.491 464.492 dbcsr_t_contract 787 11.0 24.578 24.748 407.012 407.014 dbcsr_tas_total 1149 12.2 0.051 0.052 373.249 373.249 dbcsr_tas_multiply 807 12.1 0.003 0.003 372.186 372.187 compute_mat_P_omega 1 7.0 0.001 0.001 354.374 354.375 compute_mat_P_omega_contract 10 8.0 6.571 6.583 353.915 353.920 dbcsr_multiply_generic 837 15.8 0.099 0.099 351.583 352.502 dbcsr_tas_dbcsr 807 14.1 0.003 0.003 347.360 347.361 multiply_cannon 837 16.8 0.557 0.625 303.024 303.580 multiply_cannon_loop 837 17.8 0.107 0.108 298.124 298.666 multiply_cannon_multrec 871 18.5 105.428 107.970 291.484 292.069 dbcsr_tas_mm_1N 524 15.1 0.003 0.003 257.111 257.845 compute_mat_P_omega_calc_M_occ 250 9.0 6.537 6.550 146.422 146.422 compute_QP_energies 1 7.0 0.000 0.000 131.542 131.542 compute_self_energy_cubic_gw 1 8.0 0.053 0.054 131.541 131.541 contract_cubic_gw 21 9.0 0.000 0.000 123.386 123.386 compute_mat_P_omega_calc_M_vir 250 9.0 0.001 0.001 122.619 122.619 multiply_cannon_multrec_finali 837 19.8 0.004 0.004 99.747 99.827 dbcsr_mm_multrec_finalize 837 20.8 0.309 0.310 99.743 99.824 dbcsr_mm_sched_finalize 837 21.8 99.064 99.144 99.068 99.148 dbcsr_mm_accdrv_process 9532 19.8 67.489 70.150 78.816 82.046 dbcsr_tas_mm_3N 22 15.1 0.000 0.000 54.851 55.238 dbcsr_t_copy 1107 10.7 20.081 20.167 52.994 54.422 compute_mat_P_omega_calc_P_t 250 9.0 0.001 0.001 34.185 34.185 dbcsr_finalize 9966 13.5 2.617 2.617 33.610 33.765 dbcsr_tas_reserve_blocks_index 3266 13.6 3.138 3.145 30.697 33.757 dbcsr_tas_mm_2 251 15.0 0.002 0.002 30.849 30.849 dbcsr_reserve_blocks 3723 14.6 27.286 30.197 27.525 30.439 dbcsr_data_release 63855 17.0 28.421 28.807 28.421 28.807 dbcsr_t_reserve_blocks_index 2347 12.3 0.601 0.602 22.089 23.541 dbcsr_work_destroy_all 3648 17.8 0.021 0.021 23.047 23.067 dbcsr_t_reserve_blocks_index_a 2289 11.4 0.011 0.011 21.412 22.866 make_m2s 1674 16.8 0.066 0.067 22.576 22.759 make_images 1674 17.8 13.127 13.155 22.336 22.519 dbcsr_tas_copy 511 11.5 8.331 8.354 18.243 19.996 compute_mat_P_omega_copy_M_vir 250 9.0 0.002 0.002 14.108 14.129 mp_sync 8678 11.6 9.929 13.155 9.929 13.155 mp2_ri_gpw_compute_in 1 5.0 0.000 0.000 12.869 12.869 compute_mat_P_omega_copy_M_occ 250 9.0 0.001 0.002 12.060 12.076 ------------------------------------------------------------------------------- Plot: name="GW_PBE_4benzene_timings_6cpu_1gpu", title="Timings of GW_PBE_4benzene with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="rest", label="rest", y=189.90600000000006, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=105.428, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbcsr_mm_sched_finalize", label="dbcsr_mm_sched_finalize", y=99.064, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbcsr_mm_accdrv_process", label="dbcsr_mm_accdrv_process", y=67.489, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbcsr_data_release", label="dbcsr_data_release", y=28.421, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbcsr_reserve_blocks", label="dbcsr_reserve_blocks", y=27.286, yerr=0.0 Running diag_cu144_broy.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/diag_cu144_broy_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.076 0.079 197.672 197.672 qs_energies 1 2.0 0.000 0.000 196.541 196.541 scf_env_do_scf 1 3.0 0.000 0.000 182.754 182.754 scf_env_do_scf_inner_loop 15 4.0 0.001 0.002 182.754 182.754 qs_ks_update_qs_env 15 5.0 0.000 0.000 87.345 87.381 rebuild_ks_matrix 15 6.0 0.000 0.000 87.165 87.201 qs_ks_build_kohn_sham_matrix 15 7.0 0.002 0.002 87.165 87.200 qs_scf_new_mos 15 5.0 0.000 0.000 75.251 75.286 eigensolver 15 6.0 0.002 0.002 67.735 67.735 qs_vxc_create 15 8.0 0.000 0.000 50.427 50.428 calculate_dispersion_nonloc 15 9.0 11.447 11.469 43.350 43.356 sum_up_and_integrate 15 8.0 0.041 0.042 35.564 35.606 integrate_v_rspace 15 9.0 0.045 0.046 35.523 35.564 cp_fm_diag_elpa 15 7.0 0.000 0.000 35.015 35.026 cp_fm_diag_elpa_base 15 8.0 32.396 32.889 35.006 35.008 grid_integrate_task_list 15 10.0 34.377 34.413 34.377 34.413 cp_fm_cholesky_restore 45 7.0 30.030 30.612 30.030 30.612 pw_transfer 1191 9.8 0.091 0.094 25.827 25.877 fft_wrap_pw1pw2 1086 10.9 0.012 0.013 25.515 25.563 fft_wrap_pw1pw2_150 765 12.0 0.003 0.004 17.684 17.719 qs_rho_update_rho 16 5.0 0.000 0.000 17.165 17.166 calculate_rho_elec 16 6.0 0.189 0.190 17.165 17.166 grid_collocate_task_list 16 7.0 14.990 14.993 14.990 14.993 pw_cuda_c1dr3d_3d_ps 585 13.0 0.012 0.012 13.707 13.719 pw_cuda_r3dc1d_3d_ps 501 12.7 0.010 0.010 11.791 11.850 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 11.263 11.263 vdW_energy 15 10.0 9.867 9.942 9.867 9.942 build_core_hamiltonian_matrix 1 4.0 0.000 0.000 9.509 9.521 fft_wrap_pw1pw2_200 197 11.5 0.001 0.001 7.366 7.377 xc_vxc_pw_create 15 9.0 0.501 0.502 7.077 7.081 cp_fm_upper_to_full 30 8.0 5.298 6.364 5.298 6.364 mp_alltoall_z22v 1086 14.9 5.810 6.107 5.810 6.107 pw_cuda_fg 501 13.7 5.269 5.341 5.269 5.341 pw_cuda_sf 585 14.0 5.126 5.143 5.126 5.143 copy_dbcsr_to_fm 16 5.9 0.001 0.001 5.053 5.094 build_core_ppnl 1 5.0 4.619 4.625 4.619 4.625 dbcsr_complete_redistribute 46 8.3 1.718 1.721 4.483 4.493 x_to_yz 585 14.0 1.110 1.115 4.272 4.419 pw_cuda_ffc 585 14.0 4.272 4.415 4.272 4.415 xc_rho_set_and_dset_create 15 10.0 0.030 0.030 4.173 4.179 ------------------------------------------------------------------------------- Plot: name="diag_cu144_broy_timings_6cpu_1gpu", title="Timings of diag_cu144_broy with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="rest", label="rest", y=74.432, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=34.377, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=32.396, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_cholesky_restore", label="cp_fm_cholesky_restore", y=30.03, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=14.99, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="calculate_dispersion_nonloc", label="calculate_dispersion_nonloc", y=11.447, yerr=0.0 Running bench_dftb.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/bench_dftb_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.037 0.038 265.919 265.920 qs_energies 1 2.0 0.000 0.000 265.818 265.819 ls_scf 1 3.0 0.000 0.000 264.849 264.851 ls_scf_main 1 4.0 0.001 0.002 254.912 254.912 density_matrix_trs4 11 5.0 0.009 0.011 213.517 213.523 dbcsr_multiply_generic 185 6.1 0.286 0.288 176.073 176.097 multiply_cannon 185 7.1 1.167 1.247 124.679 124.729 multiply_cannon_loop 185 8.1 0.286 0.288 108.659 108.828 multiply_cannon_multrec 370 9.1 92.101 92.280 103.934 104.090 make_m2s 370 7.1 0.027 0.027 40.771 40.804 make_images 370 8.1 13.990 14.330 39.783 39.811 ls_scf_dm_to_ks 11 5.0 0.000 0.000 37.363 37.376 matrix_ls_to_qs 11 6.0 0.000 0.000 35.013 35.119 dbcsr_complete_redistribute 23 7.5 22.236 22.317 30.487 30.588 matrix_decluster 11 7.0 0.000 0.000 28.050 28.145 arnoldi_extremal 12 6.1 0.000 0.000 26.496 26.506 arnoldi_normal_ev 12 7.1 0.014 0.014 26.496 26.506 build_subspace 23 8.1 0.063 0.064 25.930 25.930 dbcsr_matrix_vector_mult 652 9.0 0.130 0.131 24.808 24.812 dbcsr_matrix_vector_mult_local 652 10.0 23.799 23.802 23.804 23.808 dbcsr_finalize 646 7.5 0.207 0.215 15.376 15.515 dbcsr_merge_all 597 8.5 1.880 1.991 12.375 12.532 setup_rec_index_2d 370 8.1 12.312 12.319 12.312 12.319 dbcsr_special_finalize 555 9.1 0.008 0.008 9.253 9.257 make_images_data 370 9.1 0.010 0.011 8.874 9.077 dbcsr_sort_indices 1287 10.0 9.000 9.002 9.000 9.002 hybrid_alltoall_any 393 9.9 4.153 4.167 8.448 8.647 ls_scf_init_scf 1 4.0 0.000 0.000 8.580 8.581 dbcsr_add_d 280 6.0 0.001 0.001 8.125 8.256 dbcsr_add_anytype 280 7.0 4.131 4.135 8.124 8.255 dbcsr_mm_accdrv_process 14501 10.0 0.513 0.520 8.120 8.134 ls_scf_init_matrix_S 1 5.0 0.000 0.000 8.104 8.109 matrix_sqrt_Newton_Schulz 1 6.0 0.001 0.001 7.398 7.399 dbcsr_mm_accdrv_process_sort 14501 11.0 7.350 7.354 7.350 7.354 tree_to_linear_d 110 9.4 6.993 7.004 6.993 7.004 dbcsr_copy_into_existing 11 7.0 6.962 6.974 6.962 6.974 make_images_pack 370 9.1 6.362 6.470 6.376 6.485 dbcsr_merge_single_wm 370 10.1 0.524 0.531 5.883 5.893 ------------------------------------------------------------------------------- Plot: name="bench_dftb_timings_6cpu_1gpu", title="Timings of bench_dftb with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="rest", label="rest", y=101.48099999999997, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=92.101, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_matrix_vector_mult_local", label="dbcsr_matrix_vector_mult_local", y=23.799, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_complete_redistribute", label="dbcsr_complete_redistribute", y=22.236, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="make_images", label="make_images", y=13.99, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="setup_rec_index_2d", label="setup_rec_index_2d", y=12.312, yerr=0.0 Running dbcsr.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/dbcsr_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.003 0.004 51.043 51.043 lib_test 1 2.0 0.000 0.000 51.034 51.038 dbcsr_run_tests 3 3.0 0.001 0.001 51.033 51.037 test_multiplies_multiproc 3 4.0 0.001 0.001 40.302 40.417 dbcsr_multiply_generic 9 5.0 0.001 0.001 28.780 28.797 multiply_cannon 9 6.0 0.276 0.277 20.958 21.354 multiply_cannon_loop 9 7.0 0.003 0.003 19.807 20.160 multiply_cannon_multrec 18 8.0 10.240 10.524 18.959 19.323 dbcsr_make_random_matrix 9 4.0 7.718 7.791 10.644 10.758 dbcsr_redistribute 9 5.0 6.412 6.481 8.294 8.321 dbcsr_mm_accdrv_process 8186 9.0 1.494 1.702 7.941 8.009 dbcsr_finalize 27 5.7 0.001 0.001 6.443 6.616 dbcsr_merge_all 18 6.5 2.799 2.817 6.144 6.315 dbcsr_mm_accdrv_process_sort 8186 10.0 5.084 5.098 5.084 5.098 make_m2s 18 6.0 0.001 0.001 3.572 3.575 make_images 18 7.0 0.529 0.551 3.542 3.544 dbcsr_checksum 6 5.0 1.948 1.948 1.958 1.958 dbcsr_data_copy_aa2 18 7.5 1.563 1.744 1.563 1.744 tree_to_linear_d 9 7.0 1.655 1.665 1.655 1.665 mp_alltoall_d11v 27 6.0 1.643 1.649 1.643 1.649 jit_kernel_multiply 6 10.0 1.362 1.515 1.362 1.515 dbcsr_data_release 507 7.7 1.284 1.295 1.284 1.295 make_images_data 18 8.0 0.000 0.000 1.116 1.134 hybrid_alltoall_any 18 9.0 0.719 0.721 1.086 1.104 make_images_pack 18 8.0 1.093 1.099 1.094 1.100 ------------------------------------------------------------------------------- Plot: name="dbcsr_timings_6cpu_1gpu", title="Timings of dbcsr with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="rest", label="rest", y=18.79, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=10.24, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_make_random_matrix", label="dbcsr_make_random_matrix", y=7.718, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_redistribute", label="dbcsr_redistribute", y=6.412, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_mm_accdrv_process_sort", label="dbcsr_mm_accdrv_process_sort", y=5.084, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_merge_all", label="dbcsr_merge_all", y=2.799, yerr=0.0 Running MQAE_single_node.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/MQAE_single_node_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.036 0.039 195.958 195.958 qs_mol_dyn_low 1 2.0 0.004 0.004 194.275 194.317 qs_forces 6 3.8 0.001 0.001 112.209 112.210 qs_energies 6 4.8 0.000 0.000 105.054 105.054 velocity_verlet 5 3.0 0.003 0.003 97.249 97.312 scf_env_do_scf 6 5.8 0.000 0.000 96.341 96.341 scf_env_do_scf_inner_loop 113 6.2 0.005 0.007 88.773 88.773 rebuild_ks_matrix 119 8.1 0.000 0.000 74.520 74.520 qs_ks_build_kohn_sham_matrix 119 9.1 0.016 0.017 74.520 74.520 qs_ks_update_qs_env 119 7.3 0.001 0.001 70.025 70.026 pw_transfer 2446 11.8 0.158 0.159 50.424 50.569 fft_wrap_pw1pw2 2059 12.8 0.020 0.020 49.530 49.678 fft_wrap_pw1pw2_150 1321 14.0 0.006 0.006 47.189 47.326 qs_vxc_create 119 10.1 0.002 0.002 45.099 45.101 xc_vxc_pw_create 119 11.1 3.845 3.869 45.097 45.099 qmmm_el_coupling 6 3.8 0.000 0.000 42.807 42.814 qmmm_elec_with_gaussian 6 4.8 0.137 0.177 42.802 42.809 qmmm_elec_with_gaussian_low 6 5.8 0.000 0.000 40.332 40.556 qmmm_elec_gaussian_low_G 6 6.8 35.618 35.826 35.618 35.826 qmmm_forces 6 3.8 0.001 0.001 35.793 35.793 qmmm_forces_with_gaussian 6 4.8 0.103 0.111 35.217 35.470 qmmm_force_with_gaussian_low 6 5.8 0.000 0.000 32.621 32.881 qmmm_forces_gaussian_low_G 6 6.8 27.654 27.915 27.654 27.915 pw_cuda_c1dr3d_3d_ps 1095 15.3 0.023 0.023 26.713 26.951 pw_cuda_r3dc1d_3d_ps 964 14.3 0.017 0.018 22.789 22.880 xc_rho_set_and_dset_create 119 12.1 1.992 2.005 22.551 22.639 qs_rho_update_rho 119 7.3 0.001 0.001 17.027 17.266 calculate_rho_elec 119 8.3 1.148 1.149 17.026 17.265 dbcsr_multiply_generic 2588 12.3 0.092 0.093 14.479 14.672 sum_up_and_integrate 119 10.1 0.298 0.298 14.314 14.334 integrate_v_rspace 119 11.1 0.018 0.018 14.016 14.036 density_rs2pw 119 9.3 0.006 0.006 13.137 13.340 multiply_cannon 2588 13.3 0.244 0.245 12.873 13.153 multiply_cannon_loop 2588 14.3 0.135 0.136 12.230 12.508 mp_alltoall_z22v 2059 16.8 10.788 10.883 10.788 10.883 pw_cuda_sf 1095 16.3 10.647 10.680 10.647 10.680 pw_cuda_fg 964 15.3 10.087 10.180 10.087 10.180 multiply_cannon_multrec 5176 15.3 2.633 2.639 9.980 10.134 qs_ks_ddapc 119 10.1 0.002 0.002 8.387 8.447 pw_cuda_ffc 1095 16.3 7.981 8.244 7.981 8.244 x_to_yz 1095 16.3 2.190 2.223 8.047 8.103 potential_pw2rs 119 12.1 0.033 0.034 7.689 7.690 init_scf_loop 6 6.8 0.000 0.000 7.565 7.565 pw_integral_ab 2761 7.7 7.311 7.319 7.444 7.482 dbcsr_mm_accdrv_process 13832 16.0 1.450 1.455 6.774 6.899 qs_scf_new_mos 113 7.2 0.001 0.001 6.703 6.703 qs_scf_loop_do_ot 113 8.2 0.001 0.001 6.702 6.703 yz_to_x 964 15.3 1.703 1.714 6.634 6.639 ot_scf_mini 113 9.2 0.002 0.002 6.430 6.431 grid_integrate_task_list 119 12.1 6.309 6.328 6.309 6.328 init_scf_run 6 5.8 0.000 0.000 6.315 6.315 scf_env_initial_rho_setup 6 6.8 0.000 0.000 6.315 6.315 pw_cuda_cff 964 15.3 5.999 6.000 5.999 6.000 rs_pw_transfer 988 11.5 0.012 0.012 5.591 5.866 xc_functional_eval 238 13.1 0.002 0.002 5.625 5.646 jit_kernel_multiply 24 14.7 5.292 5.413 5.292 5.413 calculate_first_density_matrix 1 7.0 0.000 0.000 5.112 5.350 qmmm_forces_gaussian_low_R 6 6.8 0.000 0.000 4.967 4.969 qmmm_forces_with_gaussian_LG 6 7.8 4.967 4.969 4.967 4.969 qmmm_elec_gaussian_low_R 6 6.8 0.000 0.000 4.714 4.730 qmmm_elec_with_gaussian_LG 6 7.8 4.714 4.730 4.714 4.730 qs_ks_update_qs_env_forces 6 4.8 0.000 0.000 4.513 4.513 ot_mini 113 10.2 0.001 0.001 4.249 4.249 pw_poisson_solve 125 9.9 1.457 1.471 4.039 4.039 cp_ddapc_apply_CD 119 11.1 0.008 0.013 3.969 3.969 ------------------------------------------------------------------------------- Plot: name="MQAE_single_node_timings_6cpu_1gpu", title="Timings of MQAE_single_node with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="rest", label="rest", y=101.16399999999999, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_elec_gaussian_low_G", label="qmmm_elec_gaussian_low_G", y=35.618, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_forces_gaussian_low_G", label="qmmm_forces_gaussian_low_G", y=27.654, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=10.788, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_cuda_sf", label="pw_cuda_sf", y=10.647, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_cuda_fg", label="pw_cuda_fg", y=10.087, yerr=0.0 Summary: Performance test works fine. Status: OK Uploading artifacts... done EndDate: 2021-10-16 20:25:16+00:00