Input 16-bomd.02-td.inp
Commits >
Commit 3c86545dbb6a164adc7b03c9886fea0d0acfc59e >
Run GCI_foss_mpi_min_autotools: [foss2022a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 1] | -1.058173966626711e+01 | -1.058173966727793e+01 | 1.110000000000000e-09 | 1.010823424962837e-09 | PASS |
| Energy [step 2] | -1.058158908201926e+01 | -1.058158908323673e+01 | 1.340000000000000e-09 | 1.217465239733428e-09 | PASS |
| Energy [step 3] | -1.058145773725911e+01 | -1.058145773976834e+01 | 2.760000000000000e-09 | 2.509233709702130e-09 | PASS |
| Energy [step 4] | -1.058134609279495e+01 | -1.058134609837270e+01 | 6.140000000000000e-09 | 5.577753370289429e-09 | PASS |
| Forces [step 1] | -1.538476408166971e-01 | -1.538477490161332e-01 | 1.190000000000000e-07 | 1.081994361606942e-07 | PASS |
| Forces [step 2] | -1.732218447021557e-01 | -1.732217491278016e-01 | 1.050000000000000e-07 | -9.557435404206061e-08 | PASS |
| Forces [step 3] | -1.918261822711724e-01 | -1.918264519326440e-01 | 2.970000000000000e-07 | 2.696614716246604e-07 | PASS |
| Forces [step 4] | -2.092289487040476e-01 | -2.092290824096458e-01 | 1.470000000000000e-07 | 1.337055982320035e-07 | PASS |