Input 10-bomd.03-td_restart.inp
Commits >
Commit 32c00845502bbc3ac64555e3c727792a7ab72a6a >
Run GCI_foss_cuda_mpi_omp_autotools: [foss2022a-cuda-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 1] | -1.058125197138880e+01 | -1.058125197929708e+01 | 8.700000000000000e-09 | 7.908280252877375e-09 | PASS |
| Energy [step 2] | -1.058226789869063e+01 | -1.058226790610678e+01 | 8.160000000000000e-09 | 7.416147695948894e-09 | PASS |
| Energy [step 3] | -1.058222762733601e+01 | -1.058222763507127e+01 | 9.060000000000000e-09 | 7.735263096719791e-09 | PASS |
| Energy [step 4] | -1.058219874560893e+01 | -1.058219875382902e+01 | 9.840000000000001e-09 | 8.220091274324659e-09 | PASS |
| Forces [step 1] | -2.249842232079500e-01 | -2.249842127905284e-01 | 1.150000000000000e-08 | -1.041742159202386e-08 | PASS |
| Forces [step 2] | -2.378813083174192e-01 | -2.378811867300932e-01 | 1.360000000000000e-07 | -1.215873259852174e-07 | PASS |
| Forces [step 3] | -2.490673581255424e-01 | -2.490668206371630e-01 | 1.070000000000000e-06 | -5.374883794151408e-07 | PASS |
| Forces [step 4] | -2.574380867396409e-01 | -2.574373063428386e-01 | 1.840000000000000e-06 | -7.803968022357388e-07 | PASS |