Input 10-bomd.03-td_restart.inp
Commits >
Commit 4b6d45842a438d46c51308ffa6e74b875e60d9e9 >
Run foss_mpi_debug_autotools: [foss2023a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 1] | -1.058125197138826e+01 | -1.058125197929708e+01 | 8.700000000000000e-09 | 7.908814936286035e-09 | PASS |
| Energy [step 2] | -1.058226789868561e+01 | -1.058226790610678e+01 | 8.160000000000000e-09 | 7.421173009447557e-09 | PASS |
| Energy [step 3] | -1.058222762694828e+01 | -1.058222763507127e+01 | 9.060000000000000e-09 | 8.122990280412523e-09 | PASS |
| Energy [step 4] | -1.058219874509448e+01 | -1.058219875382902e+01 | 9.840000000000001e-09 | 8.734540202226526e-09 | PASS |
| Forces [step 1] | -2.249842232055611e-01 | -2.249842127905284e-01 | 1.150000000000000e-08 | -1.041503269738620e-08 | PASS |
| Forces [step 2] | -2.378813085242105e-01 | -2.378811867300932e-01 | 1.360000000000000e-07 | -1.217941172915182e-07 | PASS |
| Forces [step 3] | -2.490666181868488e-01 | -2.490668206371630e-01 | 1.380000000000000e-06 | 2.024503142350476e-07 | PASS |
| Forces [step 4] | -2.574361926618446e-01 | -2.574373063428386e-01 | 2.150000000000000e-06 | 1.113680993980459e-06 | PASS |