Match comparison for PBE0 Fock Int[n*v_xc] (match type 12506)

Commits > Commit 235dfa244e23366de619648bda83df5634b8df23 > Input 03-xc.pbe0_fock.inp

General information

Reference Precision Mean Standard deviation Midpoint Half width Status
-3.236457000000000e-01 3.840000000000000e-06 -3.236491846666665e-01 4.988876513072665e-09 -3.236491850000000e-01 4.999999997368221e-09 PASS

Checks for this match

  • MPI builders have different values.
  • Mid point of values far away from reference. Recentering may be necessary.
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Detailed information

Reference: -0.3236457, precision: 0.00000384
Run Value Difference Relative difference Status
foss-cmake-zen4: [foss2023a-serial, foss-min] -3.236491800000000e-01 -3.480000000000150e-06 -9.062500000000391e-01 PASS
foss-cmake-zen4: [foss2023a-serial, foss-full] -3.236491800000000e-01 -3.480000000000150e-06 -9.062500000000391e-01 PASS
foss-cmake-zen4: [foss2023a-mpi, foss-full-mpi] -3.236491900000000e-01 -3.489999999994886e-06 -9.088541666653350e-01 PASS
foss-cmake-zen4: [foss2023a-mpi, foss-min-mpi] -3.236491900000000e-01 -3.489999999994886e-06 -9.088541666653350e-01 PASS
foss_cmake: [foss2022a-serial, foss-min] -3.236491800000000e-01 -3.480000000000150e-06 -9.062500000000391e-01 PASS
foss-serial-min: [foss2022a-serial] -3.236491800000000e-01 -3.480000000000150e-06 -9.062500000000391e-01 PASS
foss-serial-min: [foss2023b-serial] -3.236491800000000e-01 -3.480000000000150e-06 -9.062500000000391e-01 PASS
intel_autotools: [intel2023a-serial] -3.236491800000000e-01 -3.480000000000150e-06 -9.062500000000391e-01 PASS
foss-serial-min: [foss2023a-serial] -3.236491800000000e-01 -3.480000000000150e-06 -9.062500000000391e-01 PASS
foss_cmake: [foss2022a-serial, foss-full] -3.236491800000000e-01 -3.480000000000150e-06 -9.062500000000391e-01 PASS
foss-opt-full: [foss2023a-serial] -3.236491800000000e-01 -3.480000000000150e-06 -9.062500000000391e-01 PASS
foss-serial-full: [foss2023a-serial] -3.236491800000000e-01 -3.480000000000150e-06 -9.062500000000391e-01 PASS
foss-serial-full: [foss2023b-serial] -3.236491800000000e-01 -3.480000000000150e-06 -9.062500000000391e-01 PASS
foss-serial-debug: [foss2023a-serial] -3.236491800000000e-01 -3.480000000000150e-06 -9.062500000000391e-01 PASS
foss_mpi_opt_autotools: [foss2023a-mpi] -3.236491900000000e-01 -3.489999999994886e-06 -9.088541666653350e-01 PASS
intel_omp_autotools: [intel2023a-serial] -3.236491800000000e-01 -3.480000000000150e-06 -9.062500000000391e-01 PASS
intel_omp_autotools: [intel2022a-serial] -3.236491800000000e-01 -3.480000000000150e-06 -9.062500000000391e-01 PASS
foss_cmake: [foss2022a-mpi, foss-full-mpi] -3.236491900000000e-01 -3.489999999994886e-06 -9.088541666653350e-01 PASS
foss_cmake: [foss2023a-mpi, foss-full-mpi] -3.236491900000000e-01 -3.489999999994886e-06 -9.088541666653350e-01 PASS
foss-omp-full: [foss2023a-serial] -3.236491800000000e-01 -3.480000000000150e-06 -9.062500000000391e-01 PASS
foss-mpi-full: [foss2023a-mpi] -3.236491900000000e-01 -3.489999999994886e-06 -9.088541666653350e-01 PASS
foss_ppc_autotools: [foss2022a-serial] -3.236491800000000e-01 -3.480000000000150e-06 -9.062500000000391e-01 PASS
foss_cmake: [foss2022a-mpi, foss-min-mpi] -3.236491900000000e-01 -3.489999999994886e-06 -9.088541666653350e-01 PASS
foss_cmake: [foss2023a-mpi, foss-min-mpi] -3.236491900000000e-01 -3.489999999994886e-06 -9.088541666653350e-01 PASS
intel_mpi_autotools: [intel2023a-mpi] -3.236491900000000e-01 -3.489999999994886e-06 -9.088541666653350e-01 PASS
foss_mpi_debug_autotools: [foss2023a-mpi] -3.236491900000000e-01 -3.489999999994886e-06 -9.088541666653350e-01 PASS
foss-mpi-min: [foss2023a-mpi] -3.236491900000000e-01 -3.489999999994886e-06 -9.088541666653350e-01 PASS
foss-mpi-min: [foss2022a-mpi] -3.236491900000000e-01 -3.489999999994886e-06 -9.088541666653350e-01 PASS
foss_mpi_omp_autotools: [foss2023a-mpi] -3.236491900000000e-01 -3.489999999994886e-06 -9.088541666653350e-01 PASS
intel_mpi_omp_autotools: [intel2022a-mpi] -3.236491900000000e-01 -3.489999999994886e-06 -9.088541666653350e-01 PASS