Input 15-crank_nicolson.02-kick.inp
Commits >
Commit 23cadfdc08b3b148a9c434cb52e4be78ff32991e >
Run foss_cuda_mpi_omp_autotools: [foss2022a-cuda-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 1] | -1.058497392618078e+01 | -1.058497392618078e+01 | 1.060000000000000e-13 | -1.776356839400250e-15 | PASS |
| Energy [step 5] | -1.042952410766963e+01 | -1.042952410766969e+01 | 1.040000000000000e-13 | 5.684341886080801e-14 | PASS |
| Energy [step 10] | -1.042951819589647e+01 | -1.042951819589651e+01 | 1.040000000000000e-13 | 4.085620730620576e-14 | PASS |
| Energy [step 15] | -1.042951645116268e+01 | -1.042951645116274e+01 | 1.040000000000000e-13 | 5.861977570020827e-14 | PASS |
| Energy [step 20] | -1.042951647298847e+01 | -1.042951647298858e+01 | 1.130000000000000e-13 | 1.065814103640150e-13 | PASS |
| Dipole [step 1] | -2.622901895676932e-15 | 1.780638116610150e-16 | 6.520000000000000e-15 | -2.800965707337947e-15 | PASS |
| Dipole [step 5] | -7.295369687089904e-01 | -7.295369687093400e-01 | 3.930000000000000e-13 | 3.496092304544618e-13 | PASS |
| Dipole [step 10] | -1.339262978999552e+00 | -1.339262979000332e+00 | 8.650000000000001e-13 | 7.800426971016350e-13 | PASS |
| Dipole [step 15] | -1.833828239415432e+00 | -1.833828239416189e+00 | 8.390000000000000e-13 | 7.569500581894317e-13 | PASS |
| Dipole [step 20] | -2.215299445825478e+00 | -2.215299445825728e+00 | 2.800000000000000e-13 | 2.504663143554353e-13 | PASS |