Input 19-td_move_ions.02-td.inp
Commits >
Commit 008ad309696fa333cadd72656d8ad6622d802226 >
Run foss_cuda_mpi_omp_autotools: [foss2022a-cuda-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 10] | -2.964441850177116e+01 | -2.964441850177116e+01 | 2.960000000000000e-13 | -3.552713678800501e-15 | PASS |
| Energy [step 20] | -2.964454097232381e+01 | -2.964454097232387e+01 | 2.960000000000000e-13 | 5.684341886080801e-14 | PASS |
| X Coordinate Atom 1 [step 10] | -2.646332286077992e-01 | -2.646332286077992e-01 | 2.650000000000000e-15 | 0.000000000000000e+00 | PASS |
| X Coordinate Atom 1 [step 20] | -2.647670097862593e-01 | -2.647670097862594e-01 | 2.650000000000000e-15 | 5.551115123125783e-17 | PASS |
| X Velocity Atom 1 [step 10] | -2.428122809577857e-03 | -2.428122809577865e-03 | 3.550000000000000e-17 | 8.673617379884035e-18 | PASS |
| X Velocity Atom 1 [step 20] | -4.851461896627744e-03 | -4.851461896627746e-03 | 5.390000000000000e-17 | 2.602085213965211e-18 | PASS |
| X Force Atom 1 [step 10] | -1.591896337508861e+01 | -1.591896337508860e+01 | 1.660000000000000e-13 | -1.065814103640150e-14 | PASS |
| X Force Atom 1 [step 20] | -1.587430653996594e+01 | -1.587430653996585e+01 | 1.590000000000000e-13 | -8.881784197001252e-14 | PASS |