Match comparison for Total energy (match type 30376)

Commits > Commit 1bf2bc61d0085049d6bd7294e2825d85d95584e0 > Input 31-acetylene_b3lyp.01-gs.inp

General information

Reference Precision Mean Standard deviation Midpoint Half width Status
-1.333939704000000e+01 4.070000000000000e-07 -1.333939700548387e+01 1.296605670791890e-07 -1.333939716000000e+01 2.500000002569891e-07 PASS

Checks for this match

  • MPI builders have different values.
  • GPU builders have different values.
  • Mid point of values far away from reference. Recentering may be necessary.
Loading plot...
Get updated match line Get updated match line with fixed reference

Detailed information

Reference: -13.339397040000001, precision: 0.000000407
Run Value Difference Relative difference Status
foss-cmake-zen4: [foss2023a-serial, foss-full] -1.333939691000000e+01 1.300000018744640e-07 3.194103240158822e-01 PASS
foss-cmake-zen4: [foss2023a-serial, foss-min] -1.333939691000000e+01 1.300000018744640e-07 3.194103240158822e-01 PASS
foss-cmake-zen4: [foss2023a-mpi, foss-full-mpi] -1.333939708000000e+01 -3.999999798054432e-08 -9.828009331829073e-02 PASS
foss-cmake-zen4: [foss2023a-mpi, foss-min-mpi] -1.333939707000000e+01 -2.999999892949745e-08 -7.371007107984633e-02 PASS
foss-serial-min: [foss2023a-serial] -1.333939691000000e+01 1.300000018744640e-07 3.194103240158822e-01 PASS
foss-serial-min: [foss2022a-serial] -1.333939691000000e+01 1.300000018744640e-07 3.194103240158822e-01 PASS
foss-serial-min: [foss2023b-serial] -1.333939691000000e+01 1.300000018744640e-07 3.194103240158822e-01 PASS
foss_cmake: [foss2022a-serial, foss-min] -1.333939691000000e+01 1.300000018744640e-07 3.194103240158822e-01 PASS
foss-serial-full: [foss2023a-serial] -1.333939691000000e+01 1.300000018744640e-07 3.194103240158822e-01 PASS
foss_cmake: [foss2022a-serial, foss-full] -1.333939691000000e+01 1.300000018744640e-07 3.194103240158822e-01 PASS
foss-serial-full: [foss2023b-serial] -1.333939691000000e+01 1.300000018744640e-07 3.194103240158822e-01 PASS
foss-opt-full: [foss2023a-serial] -1.333939691000000e+01 1.300000018744640e-07 3.194103240158822e-01 PASS
intel-serial: [intel2023a-serial] -1.333939691000000e+01 1.300000018744640e-07 3.194103240158822e-01 PASS
foss-serial-debug: [foss2023a-serial] -1.333939691000000e+01 1.300000018744640e-07 3.194103240158822e-01 PASS
foss-ppc: [foss2022a-serial] -1.333939691000000e+01 1.300000018744640e-07 3.194103240158822e-01 PASS
intel-omp: [intel2023a-serial] -1.333939691000000e+01 1.300000018744640e-07 3.194103240158822e-01 PASS
foss_cmake: [foss2022a-mpi, foss-full-mpi] -1.333939710000000e+01 -5.999999785899490e-08 -1.474201421596927e-01 PASS
foss-mpi-opt-full: [foss2023a-mpi] -1.333939710000000e+01 -5.999999785899490e-08 -1.474201421596927e-01 PASS
foss-omp-full: [foss2023a-serial] -1.333939691000000e+01 1.300000018744640e-07 3.194103240158822e-01 PASS
intel-omp: [intel2022a-serial] -1.333939691000000e+01 1.300000018744640e-07 3.194103240158822e-01 PASS
foss_cmake: [foss2023a-mpi, foss-full-mpi] -1.333939710000000e+01 -5.999999785899490e-08 -1.474201421596927e-01 PASS
foss-mpi-full: [foss2023a-mpi] -1.333939707000000e+01 -2.999999892949745e-08 -7.371007107984633e-02 PASS
foss_cmake: [foss2022a-mpi, foss-min-mpi] -1.333939706000000e+01 -1.999999810209374e-08 -4.914004447688880e-02 PASS
foss_cmake: [foss2023a-mpi, foss-min-mpi] -1.333939706000000e+01 -1.999999810209374e-08 -4.914004447688880e-02 PASS
intel_mpi_autotools: [intel2023a-mpi] -1.333939708000000e+01 -3.999999798054432e-08 -9.828009331829073e-02 PASS
foss-mpi-min: [foss2022a-mpi] -1.333939706000000e+01 -1.999999810209374e-08 -4.914004447688880e-02 PASS
foss-mpi-min: [foss2023a-mpi] -1.333939706000000e+01 -1.999999810209374e-08 -4.914004447688880e-02 PASS
foss-mpi-omp-full: [foss2023a-mpi] -1.333939738000000e+01 -3.399999979336599e-07 -8.353808303038327e-01 PASS
intel_mpi_omp_autotools: [intel2022a-mpi] -1.333939741000000e+01 -3.699999986395142e-07 -9.090909057481921e-01 PASS
cuda-serial: [foss2022a-cuda-mpi] -1.333939691000000e+01 1.300000018744640e-07 3.194103240158822e-01 PASS
foss-mpi-debug: [foss2023a-mpi] -1.333939707000000e+01 -2.999999892949745e-08 -7.371007107984633e-02 PASS