Input 16-bomd.02-td.inp
Commits >
Commit 693a0d35b3d26ba3cd9b2465c2841d04084addbc >
Run cuda: [foss2022a-cuda-mpi, ci-foss-full-mpi-omp-cuda]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 1] | -1.058173966626709e+01 | -1.058173966727793e+01 | 1.110000000000000e-09 | 1.010841188531231e-09 | PASS |
| Energy [step 2] | -1.058158908201926e+01 | -1.058158908323673e+01 | 1.340000000000000e-09 | 1.217468792447107e-09 | PASS |
| Energy [step 3] | -1.058145773725911e+01 | -1.058145773976834e+01 | 2.760000000000000e-09 | 2.509233709702130e-09 | PASS |
| Energy [step 4] | -1.058134609279494e+01 | -1.058134609837270e+01 | 6.140000000000000e-09 | 5.577764028430465e-09 | PASS |
| Forces [step 1] | -1.538476408166926e-01 | -1.538477490161332e-01 | 1.190000000000000e-07 | 1.081994406570974e-07 | PASS |
| Forces [step 2] | -1.732218447021505e-01 | -1.732217491278016e-01 | 1.050000000000000e-07 | -9.557434890727912e-08 | PASS |
| Forces [step 3] | -1.918261822815676e-01 | -1.918264519326440e-01 | 2.970000000000000e-07 | 2.696510763566806e-07 | PASS |
| Forces [step 4] | -2.092289487312056e-01 | -2.092290824096458e-01 | 1.470000000000000e-07 | 1.336784402061753e-07 | PASS |