Input 22-td_move_ions_periodic.02-td.inp
Commits >
Commit 45adf9b0e5ec0c590d65885bc40efffc0d377767 >
Run foss_cuda_mpi_omp_autotools: [foss2022a-cuda-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 10] | -2.470492354800259e+01 | -2.470492354799226e+01 | 1.930000000000000e-11 | -1.033129137795186e-11 | PASS |
| Energy [step 20] | -2.470793229360028e+01 | -2.470793229358995e+01 | 1.920000000000000e-11 | -1.033484409163066e-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 | -9.992007221626409e-16 | PASS |
| X Force Atom 1 [step 10] | -5.427031944168530e+00 | -5.427031944168380e+00 | 8.179999999999999e-12 | -1.501021529293212e-13 | PASS |
| X Force Atom 1 [step 20] | -4.668028015450103e+00 | -4.668028015450004e+00 | 8.120000000000000e-12 | -9.947598300641403e-14 | PASS |