Match comparison for Total force (match type 23757)

Commits > Commit bb686499811dbfe67b92ca3aeb5b2659998636fa > Input 10-intersite.01-Na2.inp

General information

Reference Precision Mean Standard deviation Midpoint Half width Status
-1.994932000000000e-17 4.100000000000000e-16 -3.825684815535714e-17 8.150195632131496e-17 7.892991800000000e-17 1.882174970000000e-16 PASS

Checks for this match

  • GPU builders have different values.
  • Precision seems large and value close to zero. Should value be 0?
  • Mid point of values far away from reference. Recentering may be necessary.
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Detailed information

Reference: -0.000000000000000019949320000000002, precision: 0.00000000000000041
Run Value Difference Relative difference Status
cmake_foss_2022a_full_serial -1.092875790000000e-16 -8.933825899999999e-17 -2.178981926829268e-01 PASS
spack_foss-2022a_serial_min -5.551115120000000e-17 -3.556183120000000e-17 -8.673617365853659e-02 PASS
spack_foss-2022a_serial -5.551115120000000e-17 -3.556183120000000e-17 -8.673617365853659e-02 PASS
spack_foss-2022a_ppc 2.775557560000000e-17 4.770489560000000e-17 1.163534039024390e-01 PASS
spack_foss-2022a_mpi_min -1.006139620000000e-16 -8.066464200000001e-17 -1.967430292682927e-01 PASS
GCI_foss_cuda_autotools: [foss2022a-cuda-mpi] 2.671474150000000e-16 2.870967350000000e-16 7.002359390243902e-01 PASS
cmake_foss_2022a_full_mpi -7.632783290000000e-17 -5.637851290000000e-17 -1.375085680487805e-01 PASS
spack_foss-2022a_mpi -1.006139620000000e-16 -8.066464200000001e-17 -1.967430292682927e-01 PASS
cmake_foss_2022a_min_serial -1.092875790000000e-16 -8.933825899999999e-17 -2.178981926829268e-01 PASS
spack_foss-2023a_mpi -1.006139620000000e-16 -8.066464200000001e-17 -1.967430292682927e-01 PASS
cmake_foss_2022a_min_mpi -7.632783290000000e-17 -5.637851290000000e-17 -1.375085680487805e-01 PASS
GCI_foss_mpi_opt_autotools: [foss2023a-mpi] -7.632783290000000e-17 -5.637851290000000e-17 -1.375085680487805e-01 PASS
GCI_foss-cmake: [foss2022a-serial, foss-min] -1.092875790000000e-16 -8.933825899999999e-17 -2.178981926829268e-01 PASS
GCI_foss_opt_autotools: [foss2023a-serial] -1.092875790000000e-16 -8.933825899999999e-17 -2.178981926829268e-01 PASS
GCI_foss-cmake: [foss2022a-serial, foss-full] -1.092875790000000e-16 -8.933825899999999e-17 -2.178981926829268e-01 PASS
GCI_intel_autotools: [intel2023a-serial] -5.030698080000000e-17 -3.035766080000000e-17 -7.404307512195123e-02 PASS
GCI_foss_omp_autotools: [foss2023a-serial] -3.469446950000000e-17 -1.474514950000000e-17 -3.596377926829268e-02 PASS
GCI_intel_omp_autotools: [intel2023a-serial] 6.418476860000000e-17 8.413408860000000e-17 2.052050941463415e-01 PASS
GCI_intel_omp_autotools: [intel2022a-serial] 6.418476860000000e-17 8.413408860000000e-17 2.052050941463415e-01 PASS
GCI_intel_mpi_autotools: [intel2023a-mpi] 3.469446950000000e-18 2.341876695000000e-17 5.711894378048781e-02 PASS
spack_foss-2023a_mpi_debug -1.006139620000000e-16 -8.066464200000001e-17 -1.967430292682927e-01 PASS
GCI_foss_ppc_autotools: [foss2022a-serial] 2.775557560000000e-17 4.770489560000000e-17 1.163534039024390e-01 PASS
GCI_foss_min_autotools: [foss2022a-serial] -5.551115120000000e-17 -3.556183120000000e-17 -8.673617365853659e-02 PASS
GCI_foss_min_autotools: [foss2023a-serial] -5.551115120000000e-17 -3.556183120000000e-17 -8.673617365853659e-02 PASS
spack_foss-2023a_mpi_min -1.006139620000000e-16 -8.066464200000001e-17 -1.967430292682927e-01 PASS
GCI_foss_min_autotools: [foss2023b-serial] -5.551115120000000e-17 -3.556183120000000e-17 -8.673617365853659e-02 PASS
GCI_foss_autotools: [foss2022a-serial] -5.551115120000000e-17 -3.556183120000000e-17 -8.673617365853659e-02 PASS
GCI_foss_autotools: [foss2023a-serial] -5.551115120000000e-17 -3.556183120000000e-17 -8.673617365853659e-02 PASS
GCI_foss_autotools: [foss2023b-serial] -5.551115120000000e-17 -3.556183120000000e-17 -8.673617365853659e-02 PASS
GCI_foss_debug_autotools: [foss2023a-serial] -5.551115120000000e-17 -3.556183120000000e-17 -8.673617365853659e-02 PASS
spack_foss-2023a_serial -5.551115120000000e-17 -3.556183120000000e-17 -8.673617365853659e-02 PASS
GCI_foss_mpi_min_autotools: [foss2022a-mpi] -1.006139620000000e-16 -8.066464200000001e-17 -1.967430292682927e-01 PASS
GCI_foss_mpi_min_autotools: [foss2023a-mpi] -1.006139620000000e-16 -8.066464200000001e-17 -1.967430292682927e-01 PASS
GCI_foss_mpi_autotools: [foss2022a-mpi] -1.006139620000000e-16 -8.066464200000001e-17 -1.967430292682927e-01 PASS
GCI_foss_mpi_autotools: [foss2023a-mpi] -1.006139620000000e-16 -8.066464200000001e-17 -1.967430292682927e-01 PASS
GCI_foss_mpi_omp_autotools: [foss2023a-mpi] -1.561251130000000e-17 4.336808700000000e-18 1.057758219512195e-02 PASS
GCI_foss_mpi_debug_autotools: [foss2023a-mpi] -1.006139620000000e-16 -8.066464200000001e-17 -1.967430292682927e-01 PASS
spack_foss-2023a_mpi_opt -7.632783290000000e-17 -5.637851290000000e-17 -1.375085680487805e-01 PASS
spack_foss-2023a_serial_debug -5.551115120000000e-17 -3.556183120000000e-17 -8.673617365853659e-02 PASS
spack_foss-2023a_serial_min -5.551115120000000e-17 -3.556183120000000e-17 -8.673617365853659e-02 PASS
spack_foss-2023a_serial_opt -1.092875790000000e-16 -8.933825899999999e-17 -2.178981926829268e-01 PASS
spack_foss-2023a_mpi_omp -1.561251130000000e-17 4.336808700000000e-18 1.057758219512195e-02 PASS
GCI_intel_mpi_omp_autotools: [intel2022a-mpi] 1.214306430000000e-17 3.209238430000000e-17 7.827410804878049e-02 PASS
spack_foss-2023b_serial -5.551115120000000e-17 -3.556183120000000e-17 -8.673617365853659e-02 PASS
spack_foss-2023a_serial_omp -3.469446950000000e-17 -1.474514950000000e-17 -3.596377926829268e-02 PASS
spack_intel-2023a_serial -5.030698080000000e-17 -3.035766080000000e-17 -7.404307512195123e-02 PASS
spack_intel-2022a_serial_omp 6.418476860000000e-17 8.413408860000000e-17 2.052050941463415e-01 PASS
spack_intel-2023a_serial_omp 6.418476860000000e-17 8.413408860000000e-17 2.052050941463415e-01 PASS
spack_intel-2023a_impi 3.469446950000000e-18 2.341876695000000e-17 5.711894378048781e-02 PASS
spack_intel-2022a_impi_omp 1.214306430000000e-17 3.209238430000000e-17 7.827410804878049e-02 PASS
spack_foss-2022a_cuda_mpi_omp 1.630640070000000e-16 1.830133270000000e-16 4.463739682926829e-01 PASS
spack_foss-2023a_valgrind -5.377642780000000e-17 -3.382710780000000e-17 -8.250514097560975e-02 PASS
GCI_foss_valgrind_autotools: [foss2023a-serial] -8.673617380000000e-17 -6.678685380000000e-17 -1.628947653658536e-01 PASS
spack_foss-2022a_cuda_serial 2.671474150000000e-16 2.870967350000000e-16 7.002359390243902e-01 PASS
GCI_foss-cmake: [foss2022a-mpi, foss-min-mpi] -7.632783290000000e-17 -5.637851290000000e-17 -1.375085680487805e-01 PASS
GCI_foss-cmake: [foss2022a-mpi, foss-full-mpi] -7.632783290000000e-17 -5.637851290000000e-17 -1.375085680487805e-01 PASS