Input 22-td_move_ions_periodic.02-td.inp
Commits >
Commit 9c5e1a9ae4a97d24a493b8c6c0caa96edfef5d41 >
Run foss_mpi_debug_autotools: [foss2023a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 10] | -2.470492354800250e+01 | -2.470492354799226e+01 | 1.930000000000000e-11 | -1.023536810862424e-11 | PASS |
| Energy [step 20] | -2.470793229360027e+01 | -2.470793229358995e+01 | 1.920000000000000e-11 | -1.031708052323665e-11 | PASS |
| X Coordinate Atom 1 [step 10] | -3.148773280586094e-01 | -3.148773280586094e-01 | 3.150000000000000e-15 | 5.551115123125783e-17 | PASS |
| X Coordinate Atom 1 [step 20] | -3.206882840568162e-01 | -3.206882840568162e-01 | 3.210000000000000e-15 | 0.000000000000000e+00 | PASS |
| X Velocity Atom 1 [step 10] | -1.577300126020942e-01 | -1.577300126020932e-01 | 1.420000000000000e-14 | -1.026956297778270e-15 | PASS |
| X Velocity Atom 1 [step 20] | -1.584986629315917e-01 | -1.584986629315907e-01 | 1.540000000000000e-14 | -9.714451465470120e-16 | PASS |
| X Force Atom 1 [step 10] | -5.427031944168537e+00 | -5.427031944168380e+00 | 8.179999999999999e-12 | -1.563194018672220e-13 | PASS |
| X Force Atom 1 [step 20] | -4.668028015450057e+00 | -4.668028015450004e+00 | 8.120000000000000e-12 | -5.329070518200751e-14 | PASS |