StartDate: 2026-02-01 06:06:21+00:00 CpuId: 12x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm GpuId: 1x Tesla V100-SXM2-16GB CommitSHA: a709f7f1fc9a8641c231a60c0eebae1e3d491e83 CommitTime: 2026-01-31 07:25:48 +0100 CommitAuthor: Matthias Krack CommitSubject: Relax test tolerance #################### Building Image cp2k-perf-cuda-volta #################### Dockerfile: /tools/docker/Dockerfile.test_performance_cuda_V100 Build-Path: / Build-Args: GIT_COMMIT_SHA=a709f7f1fc9a8641c231a60c0eebae1e3d491e83 SPACK_CACHE=gs://cp2k-spack-cache Build-Cache: Yes Populating docker build cache... done. DEPRECATED: The legacy builder is deprecated and will be removed in a future release. BuildKit is currently disabled; enable it by removing the DOCKER_BUILDKIT=0 environment-variable. Sending build context to Docker daemon 409MB Step 1/46 : FROM nvidia/cuda:12.9.1-devel-ubuntu24.04 12.9.1-devel-ubuntu24.04: Pulling from nvidia/cuda 32f112e3802c: Pulling fs layer 644e9b203583: Pulling fs layer 02559cd4bc8d: Pulling fs layer 2cd52cbb1ebe: Pulling fs layer 6e8af4fd0a07: Pulling fs layer 15a17189b2df: Pulling fs layer 02cb0e091e33: Pulling fs layer 9c3d619183d2: Pulling fs layer 7f7602a82106: Pulling fs layer 5a2aba542b08: Pulling fs layer 6cb9b761b877: Pulling fs layer 6e8af4fd0a07: Waiting 15a17189b2df: Waiting 02cb0e091e33: Waiting 9c3d619183d2: Waiting 7f7602a82106: Waiting 5a2aba542b08: Waiting 6cb9b761b877: Waiting 2cd52cbb1ebe: Waiting 32f112e3802c: Verifying Checksum 32f112e3802c: Download complete 644e9b203583: Verifying Checksum 644e9b203583: Download complete 02559cd4bc8d: Verifying Checksum 02559cd4bc8d: Download complete 2cd52cbb1ebe: Download complete 6e8af4fd0a07: Download complete 32f112e3802c: Pull complete 644e9b203583: Pull complete 9c3d619183d2: Download complete 02cb0e091e33: Download complete 7f7602a82106: Verifying Checksum 7f7602a82106: Download complete 6cb9b761b877: Verifying Checksum 6cb9b761b877: Download complete 02559cd4bc8d: Pull complete 2cd52cbb1ebe: Pull complete 6e8af4fd0a07: Pull complete 15a17189b2df: Verifying Checksum 15a17189b2df: Download complete 5a2aba542b08: Verifying Checksum 5a2aba542b08: Download complete 15a17189b2df: Pull complete 02cb0e091e33: Pull complete 9c3d619183d2: Pull complete 7f7602a82106: Pull complete 5a2aba542b08: Pull complete 6cb9b761b877: Pull complete Digest: sha256:020bc241a628776338f4d4053fed4c38f6f7f3d7eb5919fecb8de313bb8ba47c Status: Downloaded newer image for nvidia/cuda:12.9.1-devel-ubuntu24.04 ---> eecafe98c3e1 Step 2/46 : ENV CUDA_PATH /usr/local/cuda ---> Using cache ---> 780681fb1fee Step 3/46 : ENV LD_LIBRARY_PATH /usr/local/cuda/lib64 ---> Using cache ---> ba98a15dc225 Step 4/46 : ENV CUDA_CACHE_DISABLE 1 ---> Using cache ---> 3932740340f7 Step 5/46 : RUN apt-get update -qq && apt-get install -qq --no-install-recommends gfortran && rm -rf /var/lib/apt/lists/* ---> Using cache ---> a06eb14abc29 Step 6/46 : WORKDIR /opt/cp2k-toolchain ---> Using cache ---> 082681bac850 Step 7/46 : COPY ./tools/toolchain/install_requirements*.sh ./ ---> Using cache ---> 852ff7058318 Step 8/46 : RUN ./install_requirements.sh ubuntu ---> Using cache ---> 3cc2e0ec6ea3 Step 9/46 : RUN mkdir scripts ---> Using cache ---> 9264fff48632 Step 10/46 : COPY ./tools/toolchain/scripts/VERSION ./tools/toolchain/scripts/parse_if.py ./tools/toolchain/scripts/tool_kit.sh ./tools/toolchain/scripts/common_vars.sh ./tools/toolchain/scripts/signal_trap.sh ./tools/toolchain/scripts/get_openblas_arch.sh ./scripts/ ---> Using cache ---> 94eaf24213f0 Step 11/46 : COPY ./tools/toolchain/install_cp2k_toolchain.sh . ---> Using cache ---> eb4422056c53 Step 12/46 : RUN ./install_cp2k_toolchain.sh --with-mpich=install --mpi-mode=mpich --enable-cuda=yes --gpu-ver=V100 --dry-run ---> Using cache ---> 40a149720489 Step 13/46 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> Using cache ---> 37a290431185 Step 14/46 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Using cache ---> 85d65178f098 Step 15/46 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> Using cache ---> 2f9e6f157635 Step 16/46 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Using cache ---> af6e8f0f7c29 Step 17/46 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> Using cache ---> e0f99cccd2ed Step 18/46 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Using cache ---> 34ae95f6808a Step 19/46 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> Using cache ---> de4605f48db2 Step 20/46 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Using cache ---> 6847d588bffb Step 21/46 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> Using cache ---> 0e9edde8d1a5 Step 22/46 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Using cache ---> f0e9fb66af97 Step 23/46 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> Using cache ---> 293e7fd643f5 Step 24/46 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Using cache ---> 0be625a72b99 Step 25/46 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> Using cache ---> 5f955898d4b0 Step 26/46 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Using cache ---> 434511dc75d0 Step 27/46 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> Using cache ---> 63e1902cad04 Step 28/46 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Using cache ---> 7b1c9ef7f38d Step 29/46 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> Using cache ---> dfe2a58cb98f Step 30/46 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Using cache ---> 27a8de0d9730 Step 31/46 : COPY ./tools/toolchain/scripts/stage9/ ./scripts/stage9/ ---> Using cache ---> cd9142cf470e Step 32/46 : RUN ./scripts/stage9/install_stage9.sh && rm -rf ./build ---> Using cache ---> 09e3a9b4df1d Step 33/46 : WORKDIR /opt/cp2k ---> Using cache ---> 6fccad307468 Step 34/46 : COPY ./src ./src ---> Using cache ---> b0d098a88dd1 Step 35/46 : COPY ./data ./data ---> Using cache ---> 44de29f52708 Step 36/46 : COPY ./tools/build_utils ./tools/build_utils ---> Using cache ---> 3eb4c4ae4a34 Step 37/46 : COPY ./cmake ./cmake ---> Using cache ---> 41965bbc93c2 Step 38/46 : COPY ./CMakeLists.txt . ---> Using cache ---> b505386f0949 Step 39/46 : COPY ./tools/docker/scripts/build_cp2k.sh . ---> Using cache ---> 2b8fd2d2ed6b Step 40/46 : RUN ./build_cp2k.sh toolchain_cuda_V100 psmp ---> Using cache ---> 86419f49032b Step 41/46 : COPY ./benchmarks ./benchmarks ---> Using cache ---> 8c3673ef7f1a Step 42/46 : COPY ./tools/regtesting ./tools/regtesting ---> Using cache ---> add22ea2d885 Step 43/46 : COPY ./tools/docker/scripts/test_performance.sh ./tools/docker/scripts/plot_performance.py ./ ---> Using cache ---> 38b4df4eb109 Step 44/46 : RUN ./test_performance.sh "toolchain_cuda_V100" 2>&1 | tee report.log ---> Using cache ---> 8bb3333577c3 Step 45/46 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Using cache ---> 976f2fca1417 Step 46/46 : ENTRYPOINT [] ---> Using cache ---> 3834d10ed1da [Warning] One or more build-args [GIT_COMMIT_SHA SPACK_CACHE] were not consumed Successfully built 3834d10ed1da Successfully tagged us-central1-docker.pkg.dev/cp2k-org-project/cp2kci/img_cp2k-perf-cuda-volta:master Pushing new image... done. #################### Running Image cp2k-perf-cuda-volta #################### ============== CP2K Binary Flags ============= cp2kflags: omp libint fftw3 libxc elpa parallel scalapack mpi_f08 cosma xsmm dbcsr_acc sirius offload_cuda spla_gemm_offloading libvdwxc hdf5 ========== Checking Benchmark Inputs ========= Found 77 input files and 0 errors. ========== Running Performance Test ========== Plot: name="total_timings_6cpu_1gpu", title="Total Timings with 6 CPU Cores and 1 GPU", ylabel="time [s]" Running H2O-64.inp with 3 threads and 2 ranks... failed. eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.000000 -------------------------------------------------------- No outer SCF MD_PAR| Molecular dynamics protocol (MD input parameters) MD_PAR| Ensemble type NVE MD_PAR| Number of time steps 10 MD_PAR| Time step [fs] 0.500000 MD_PAR| Temperature [K] 300.000000 MD_PAR| Temperature tolerance [K] 0.000000 MD_PAR| Print MD information every 1 step(s) MD_PAR| File type Print frequency [steps] File names MD_PAR| Coordinates 1 H2O-64-pos-1.xyz MD_PAR| Velocities 1 H2O-64-vel-1.xyz MD_PAR| Energies 1 H2O-64-1.ener MD_PAR| Dump 20 H2O-64-1.restart ROT| Rotational analysis information ROT| Principal axes and moments of inertia [a.u.] ROT| 1 2 3 ROT| Eigenvalues 1.74175352612E+08 1.87507692273E+08 1.99545122867E+08 ROT| x 0.734964520432 -0.242599134404 0.633224141748 ROT| y 0.044883649946 -0.914361711697 -0.402402930096 ROT| z 0.676618512660 0.324173287254 -0.661134682313 ROT| Number of rotovibrational vectors 6 DOF| Calculation of degrees of freedom DOF| Number of atoms 192 DOF| Number of intramolecular constraints 0 DOF| Number of intermolecular constraints 0 DOF| Invariants (translations + rotations) 3 DOF| Degrees of freedom 573 DOF| Restraints information DOF| Number of intramolecular restraints 0 DOF| Number of intermolecular restraints 0 MD_VEL| Velocities initialization MD_VEL| Initial temperature [K] 300.000000 MD_VEL| COM velocity -0.0000000000 -0.0000000000 -0.0000000000 Extrapolation method: initial_guess Number of electrons: 512 Number of occupied orbitals: 256 Number of molecular orbitals: 256 Number of orbital functions: 2560 Number of independent orbital functions: 2560 SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : DIIS : direct inversion in the iterative subspace using 7 DIIS vectors safer DIIS on Preconditioner : FULL_KINETIC : inversion of T + eS Precond_solver : DEFAULT stepsize : 0.15000000 energy_gap : 0.20000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ CPASSERT failed * * | * * O/| * * /| | * * / \ fm/cp_fm_elpa.F:507 * ******************************************************************************* ===== Routine Calling Stack ===== 14 cp_fm_diag_elpa_base 13 cp_fm_diag_elpa 12 cp_dbcsr_syevd 11 qs_ot_p2m_diag 10 qs_ot_get_p 9 ot_scf_mini 8 qs_scf_loop_do_ot 7 qs_scf_new_mos 6 scf_env_do_scf_inner_loop 5 scf_env_do_scf 4 qs_energies 3 qs_forces 2 qs_mol_dyn_low 1 CP2K Abort(1) on node 0 (rank 0 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0 Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_UNDERFLOW_FLAG IEEE_DENORMAL STOP 1 Summary: Running H2O-64.inp failed. (cached) Status: FAILED Uploading artifacts... done EndDate: 2026-02-01 06:11:51+00:00