Input 22-td_move_ions_periodic.02-td.inp
Commits >
Commit 693a0d35b3d26ba3cd9b2465c2841d04084addbc >
Run cuda: [foss2022a-cuda-mpi, ci-foss-full-cuda]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 10] | -2.470492354800981e+01 | -2.470492354799226e+01 | 1.930000000000000e-11 | -1.754685285959567e-11 | PASS |
| Energy [step 20] | -2.470793229360741e+01 | -2.470793229358995e+01 | 1.920000000000000e-11 | -1.746514044498326e-11 | PASS |
| X Coordinate Atom 1 [step 10] | -3.148773280586102e-01 | -3.148773280586094e-01 | 3.150000000000000e-15 | -8.326672684688674e-16 | PASS |
| X Coordinate Atom 1 [step 20] | -3.206882840568171e-01 | -3.206882840568162e-01 | 3.210000000000000e-15 | -8.881784197001252e-16 | PASS |
| X Velocity Atom 1 [step 10] | -1.577300126020990e-01 | -1.577300126020932e-01 | 1.420000000000000e-14 | -5.800915303666443e-15 | PASS |
| X Velocity Atom 1 [step 20] | -1.584986629315969e-01 | -1.584986629315907e-01 | 1.540000000000000e-14 | -6.217248937900877e-15 | PASS |
| X Force Atom 1 [step 10] | -5.427031944171662e+00 | -5.427031944168380e+00 | 8.179999999999999e-12 | -3.281819260791963e-12 | PASS |
| X Force Atom 1 [step 20] | -4.668028015453165e+00 | -4.668028015450004e+00 | 8.120000000000000e-12 | -3.161915174132446e-12 | PASS |