Match comparison for Hartree energy (match type 12854)

Commits > Commit c7ac96946c926bee5c46ca4221093c1f60753f5a > Input 31-acetylene_b3lyp.01-gs.inp

General information

Reference Precision Mean Standard deviation Midpoint Half width Status
2.266251516000000e+01 1.930000000000000e-07 2.266251513807693e+01 1.729165926706188e-07 2.266251516500000e+01 1.750000002687102e-07 PASS

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  • MPI builders have different values.
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Detailed information

Reference: 22.662515159999998, precision: 0.000000193
Run Value Difference Relative difference Status
spack_foss-2022a_ppc 2.266251499000000e+01 -1.699999998550084e-07 -8.808290147927894e-01 PASS
spack_foss-2023a_mpi 2.266251534000000e+01 1.800000006824121e-07 9.326424905824460e-01 PASS
cmake_foss_2022a_full_mpi 2.266251534000000e+01 1.800000006824121e-07 9.326424905824460e-01 PASS
cmake_foss_2022a_min_serial 2.266251499000000e+01 -1.699999998550084e-07 -8.808290147927894e-01 PASS
cmake_foss_2022a_full_serial 2.266251499000000e+01 -1.699999998550084e-07 -8.808290147927894e-01 PASS
spack_foss-2023a_mpi_debug 2.266251534000000e+01 1.800000006824121e-07 9.326424905824460e-01 PASS
cmake_foss_2022a_min_mpi 2.266251534000000e+01 1.800000006824121e-07 9.326424905824460e-01 PASS
spack_foss-2022a_serial 2.266251499000000e+01 -1.699999998550084e-07 -8.808290147927894e-01 PASS
spack_foss-2022a_serial_min 2.266251499000000e+01 -1.699999998550084e-07 -8.808290147927894e-01 PASS
spack_foss-2022a_mpi 2.266251534000000e+01 1.800000006824121e-07 9.326424905824460e-01 PASS
spack_foss-2022a_mpi_min 2.266251534000000e+01 1.800000006824121e-07 9.326424905824460e-01 PASS
spack_foss-2023a_mpi_min 2.266251534000000e+01 1.800000006824121e-07 9.326424905824460e-01 PASS
spack_foss-2023a_mpi_opt 2.266251534000000e+01 1.800000006824121e-07 9.326424905824460e-01 PASS
spack_foss-2023a_serial 2.266251499000000e+01 -1.699999998550084e-07 -8.808290147927894e-01 PASS
spack_foss-2023a_serial_min 2.266251499000000e+01 -1.699999998550084e-07 -8.808290147927894e-01 PASS
spack_foss-2023a_serial_debug 2.266251499000000e+01 -1.699999998550084e-07 -8.808290147927894e-01 PASS
spack_foss-2023a_serial_opt 2.266251499000000e+01 -1.699999998550084e-07 -8.808290147927894e-01 PASS
spack_foss-2023a_serial_omp 2.266251499000000e+01 -1.699999998550084e-07 -8.808290147927894e-01 PASS
spack_foss-2022a_cuda_serial 2.266251499000000e+01 -1.699999998550084e-07 -8.808290147927894e-01 PASS
spack_foss-2023a_mpi_omp 2.266251534000000e+01 1.800000006824121e-07 9.326424905824460e-01 PASS
spack_foss-2023b_serial 2.266251499000000e+01 -1.699999998550084e-07 -8.808290147927894e-01 PASS
spack_intel-2023a_serial 2.266251499000000e+01 -1.699999998550084e-07 -8.808290147927894e-01 PASS
spack_intel-2022a_serial_omp 2.266251499000000e+01 -1.699999998550084e-07 -8.808290147927894e-01 PASS
spack_intel-2023a_serial_omp 2.266251499000000e+01 -1.699999998550084e-07 -8.808290147927894e-01 PASS
spack_intel-2023a_impi 2.266251534000000e+01 1.800000006824121e-07 9.326424905824460e-01 PASS
spack_intel-2022a_impi_omp 2.266251534000000e+01 1.800000006824121e-07 9.326424905824460e-01 PASS