Input 22-td_move_ions_periodic.02-td.inp
Commits >
Commit 3186a8a51be7ad5a27ccff6e8e2901df0a16a559 >
Run GCI_foss_mpi_min_autotools: [foss2023a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 10] | -2.470492354800248e+01 | -2.470492354800266e+01 | 2.470000000000000e-13 | 1.811883976188255e-13 | PASS |
| Energy [step 20] | -2.470793229360026e+01 | -2.470793229360036e+01 | 2.470000000000000e-13 | 9.947598300641403e-14 | 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 | -1.577300126020942e-01 | 1.580000000000000e-15 | 0.000000000000000e+00 | PASS |
| X Velocity Atom 1 [step 20] | -1.584986629315917e-01 | -1.584986629315917e-01 | 1.580000000000000e-15 | 2.775557561562891e-17 | PASS |
| X Force Atom 1 [step 10] | -5.427031944168559e+00 | -5.427031944168531e+00 | 5.430000000000000e-14 | -2.753353101070388e-14 | PASS |
| X Force Atom 1 [step 20] | -4.668028015450074e+00 | -4.668028015450075e+00 | 4.670000000000000e-14 | 8.881784197001252e-16 | PASS |