Input 10-bomd.02-td.inp
Commits >
Commit ab5faecb27d88076e64ba8608dc3fc5641398a04 >
Run foss_cuda_mpi_omp_autotools: [foss2022a-cuda-mpi]
Matches
Name | Value | Reference | Precision | Difference | Status |
Energy [step 1] | -1.058173966626709e+01 | -1.058173966727794e+01 | 1.110000000000000e-09 | 1.010850070315428e-09 | PASS |
Energy [step 2] | -1.058158908201926e+01 | -1.058158908323670e+01 | 1.340000000000000e-09 | 1.217443923451356e-09 | PASS |
Energy [step 3] | -1.058145773725932e+01 | -1.058145773976836e+01 | 2.760000000000000e-09 | 2.509045415877154e-09 | PASS |
Energy [step 4] | -1.058134609279536e+01 | -1.058134609837600e+01 | 6.140000000000000e-09 | 5.580639950153454e-09 | PASS |
Forces [step 1] | -1.538476408166915e-01 | -1.538477490161310e-01 | 1.190000000000000e-07 | 1.081994395191188e-07 | PASS |
Forces [step 2] | -1.732218447021234e-01 | -1.732217491278353e-01 | 1.050000000000000e-07 | -9.557428812256852e-08 | PASS |
Forces [step 3] | -1.918261823348830e-01 | -1.918264519676630e-01 | 2.970000000000000e-07 | 2.696327800200127e-07 | PASS |
Forces [step 4] | -2.092289487977833e-01 | -2.092290828484236e-01 | 1.480000000000000e-07 | 1.340506402547348e-07 | PASS |