Input 19-td_move_ions.03-td_restart.inp
Commits >
Commit 94d58911903c32860449c62a795f2d74d19217f9 >
Run foss_cuda_mpi_omp_autotools: [foss2022a-cuda-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 15] | -2.964474538961842e+01 | -2.964474538961837e+01 | 2.960000000000000e-13 | -4.618527782440651e-14 | PASS |
| Energy [step 20] | -2.964503220053324e+01 | -2.964503220053346e+01 | 4.010000000000000e-13 | 2.167155344068306e-13 | PASS |
| X Coordinate Atom 1 [step 30] | -2.649896980829333e-01 | -2.649896980829332e-01 | 2.650000000000000e-15 | -5.551115123125783e-17 | PASS |
| X Coordinate Atom 1 [step 40] | -2.653008989864650e-01 | -2.653008989864650e-01 | 2.650000000000000e-15 | 0.000000000000000e+00 | PASS |
| X Velocity Atom 1 [step 30] | -7.266026196629940e-03 | -7.266026196629959e-03 | 7.270000000000000e-17 | 1.908195823574488e-17 | PASS |
| X Velocity Atom 1 [step 40] | -9.667898945156404e-03 | -9.667898945156423e-03 | 9.670000000000000e-17 | 1.908195823574488e-17 | PASS |
| X Force Atom 1 [step 30] | -1.580386417602337e+01 | -1.580386417602335e+01 | 1.580000000000000e-13 | -1.776356839400250e-14 | PASS |
| X Force Atom 1 [step 40] | -1.570779273623160e+01 | -1.570779273623162e+01 | 1.570000000000000e-13 | 1.953992523340276e-14 | PASS |