Match comparison for External energy (match type 12859)

Commits > Commit 7a2cd2a0801cf0c9aaf759ff5aac90b0fe91b5f6 > Input 31-acetylene_b3lyp.01-gs.inp

General information

Reference Precision Mean Standard deviation Midpoint Half width Status
-5.378242078000000e+01 3.030000000000000e-07 -5.378242096999999e+01 2.235095935791578e-06 -5.378242129500000e+01 2.285000000767923e-06 FAIL

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.
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Detailed information

Reference: -53.782420779999995, precision: 0.000000303
Run Value Difference Relative difference Status
spack_foss-2022a_serial_min -5.378241906000000e+01 1.719999993099464e-06 5.676567633991629e+00 FAIL
cmake_foss_2022a_full_serial -5.378241906000000e+01 1.719999993099464e-06 5.676567633991629e+00 FAIL
spack_foss-2022a_serial -5.378241906000000e+01 1.719999993099464e-06 5.676567633991629e+00 FAIL
spack_foss-2022a_ppc -5.378241905000000e+01 1.729999993926867e-06 5.709570937052368e+00 FAIL
spack_foss-2023a_mpi_min -5.378242358000000e+01 -2.800000004299363e-06 -9.240924106598559e+00 FAIL
cmake_foss_2022a_min_serial -5.378241906000000e+01 1.719999993099464e-06 5.676567633991629e+00 FAIL
spack_foss-2022a_mpi_min -5.378242358000000e+01 -2.800000004299363e-06 -9.240924106598559e+00 FAIL
spack_foss-2023a_mpi -5.378242358000000e+01 -2.800000004299363e-06 -9.240924106598559e+00 FAIL
cmake_foss_2022a_full_mpi -5.378242358000000e+01 -2.800000004299363e-06 -9.240924106598559e+00 FAIL
spack_foss-2022a_mpi -5.378242358000000e+01 -2.800000004299363e-06 -9.240924106598559e+00 FAIL
cmake_foss_2022a_min_mpi -5.378242358000000e+01 -2.800000004299363e-06 -9.240924106598559e+00 FAIL
spack_foss-2023a_mpi_debug -5.378242358000000e+01 -2.800000004299363e-06 -9.240924106598559e+00 FAIL
spack_foss-2023a_serial -5.378241906000000e+01 1.719999993099464e-06 5.676567633991629e+00 FAIL
spack_foss-2023a_mpi_opt -5.378242358000000e+01 -2.800000004299363e-06 -9.240924106598559e+00 FAIL
spack_foss-2022a_cuda_serial -5.378241901000000e+01 1.769999997236482e-06 5.841584149295320e+00 FAIL
spack_foss-2023a_serial_debug -5.378241906000000e+01 1.719999993099464e-06 5.676567633991629e+00 FAIL
spack_foss-2023a_serial_min -5.378241906000000e+01 1.719999993099464e-06 5.676567633991629e+00 FAIL
spack_foss-2023a_serial_opt -5.378241906000000e+01 1.719999993099464e-06 5.676567633991629e+00 FAIL
spack_foss-2023a_mpi_omp -5.378242358000000e+01 -2.800000004299363e-06 -9.240924106598559e+00 FAIL
spack_foss-2023b_serial -5.378241906000000e+01 1.719999993099464e-06 5.676567633991629e+00 FAIL
spack_foss-2023a_serial_omp -5.378241905000000e+01 1.729999993926867e-06 5.709570937052368e+00 FAIL
spack_intel-2023a_serial -5.378241908000000e+01 1.699999998550084e-06 5.610561051320408e+00 FAIL
spack_intel-2022a_serial_omp -5.378241906000000e+01 1.719999993099464e-06 5.676567633991629e+00 FAIL
spack_intel-2023a_serial_omp -5.378241905000000e+01 1.729999993926867e-06 5.709570937052368e+00 FAIL
spack_intel-2023a_impi -5.378242358000000e+01 -2.800000004299363e-06 -9.240924106598559e+00 FAIL
spack_intel-2022a_impi_omp -5.378242358000000e+01 -2.800000004299363e-06 -9.240924106598559e+00 FAIL