Input 19-td_move_ions.02-td.inp
Commits >
Commit 16a288d93f4684890591c6dab8ffeadb82c84e9a >
Run foss_cuda_mpi_omp_autotools: [foss2022a-cuda-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 10] | -2.964441850177116e+01 | -2.964441850177116e+01 | 2.960000000000000e-13 | -3.552713678800501e-15 | PASS |
| Energy [step 20] | -2.964454097232380e+01 | -2.964454097232387e+01 | 2.960000000000000e-13 | 7.105427357601002e-14 | PASS |
| X Coordinate Atom 1 [step 10] | -2.646332286077992e-01 | -2.646332286077992e-01 | 2.650000000000000e-15 | 0.000000000000000e+00 | PASS |
| X Coordinate Atom 1 [step 20] | -2.647670097862593e-01 | -2.647670097862594e-01 | 2.650000000000000e-15 | 5.551115123125783e-17 | PASS |
| X Velocity Atom 1 [step 10] | -2.428122809577846e-03 | -2.428122809577860e-03 | 2.430000000000000e-17 | 1.387778780781446e-17 | PASS |
| X Velocity Atom 1 [step 20] | -4.851461896627718e-03 | -4.851461896627736e-03 | 4.850000000000000e-17 | 1.821459649775647e-17 | PASS |
| X Force Atom 1 [step 10] | -1.591896337508851e+01 | -1.591896337508855e+01 | 1.590000000000000e-13 | 4.263256414560601e-14 | PASS |
| X Force Atom 1 [step 20] | -1.587430653996585e+01 | -1.587430653996585e+01 | 1.590000000000000e-13 | 3.552713678800501e-15 | PASS |