Input 22-td_move_ions_periodic.02-td.inp
Commits >
Commit b1773e3237a9e3fe1d68ecd7146c17ebbd95a961 >
Run GCI_foss_mpi_omp_autotools: [foss2023a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 10] | -2.470492354800255e+01 | -2.470492354800266e+01 | 2.470000000000000e-13 | 1.065814103640150e-13 | PASS |
| Energy [step 20] | -2.470793229360025e+01 | -2.470793229360036e+01 | 2.470000000000000e-13 | 1.065814103640150e-13 | 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] | -5.427031944168514e+00 | -5.427031944168531e+00 | 5.430000000000000e-14 | 1.776356839400250e-14 | PASS |
| X Force Atom 1 [step 20] | -4.668028015450068e+00 | -4.668028015450075e+00 | 4.670000000000000e-14 | 6.217248937900877e-15 | PASS |