Input 19-td_move_ions.02-td.inp
Commits >
Commit 9a893b9dbe73f1d3f49cd24e2707361da541a5ca >
Run cuda: [foss2022a-cuda-mpi, ci-foss-full-cuda]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 10] | -2.964441850177131e+01 | -2.964441850177116e+01 | 2.960000000000000e-13 | -1.492139745096210e-13 | PASS |
| Energy [step 20] | -2.964454097232411e+01 | -2.964454097232387e+01 | 2.960000000000000e-13 | -2.451372438372346e-13 | 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] | -2.428122809577845e-03 | -2.428122809577864e-03 | 2.550000000000000e-17 | 1.908195823574488e-17 | PASS |
| X Velocity Atom 1 [step 20] | -4.851461896627719e-03 | -4.851461896627736e-03 | 4.850000000000000e-17 | 1.734723475976807e-17 | PASS |
| X Force Atom 1 [step 10] | -1.591896337508852e+01 | -1.591896337508855e+01 | 1.590000000000000e-13 | 3.019806626980426e-14 | PASS |
| X Force Atom 1 [step 20] | -1.587430653996584e+01 | -1.587430653996585e+01 | 1.590000000000000e-13 | 8.881784197001252e-15 | PASS |