Input 16-bomd.02-td.inp
Commits >
Commit 968a3ff7080ffa1f89f08d37efc7416527769dec >
Run foss_mpi_debug_autotools: [foss2023a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 1] | -1.058173966626710e+01 | -1.058173966727793e+01 | 1.110000000000000e-09 | 1.010828754033355e-09 | PASS |
| Energy [step 2] | -1.058158908201927e+01 | -1.058158908323673e+01 | 1.340000000000000e-09 | 1.217458134306071e-09 | PASS |
| Energy [step 3] | -1.058145773725887e+01 | -1.058145773976834e+01 | 2.760000000000000e-09 | 2.509466412448091e-09 | PASS |
| Energy [step 4] | -1.058134609279444e+01 | -1.058134609837270e+01 | 6.140000000000000e-09 | 5.578257855631819e-09 | PASS |
| Forces [step 1] | -1.538476408166981e-01 | -1.538477490161332e-01 | 1.190000000000000e-07 | 1.081994350782267e-07 | PASS |
| Forces [step 2] | -1.732218447022216e-01 | -1.732217491278016e-01 | 1.050000000000000e-07 | -9.557442001706384e-08 | PASS |
| Forces [step 3] | -1.918261821544857e-01 | -1.918264519326440e-01 | 2.970000000000000e-07 | 2.697781582849945e-07 | PASS |
| Forces [step 4] | -2.092289484944499e-01 | -2.092290824096458e-01 | 1.470000000000000e-07 | 1.339151958767992e-07 | PASS |