Input 15-crank_nicolson.02-kick.inp
Commits >
Commit ab5faecb27d88076e64ba8608dc3fc5641398a04 >
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 | 6.039613253960852e-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 | 6.394884621840902e-14 | PASS |
| Energy [step 20] | -1.042951647298847e+01 | -1.042951647298858e+01 | 1.130000000000000e-13 | 1.048050535246148e-13 | PASS |
| Dipole [step 1] | 4.059252933785729e-16 | 1.780638116610150e-16 | 6.520000000000000e-15 | 2.278614817175579e-16 | PASS |
| Dipole [step 5] | -7.295369687089875e-01 | -7.295369687093400e-01 | 3.930000000000000e-13 | 3.524958103184872e-13 | PASS |
| Dipole [step 10] | -1.339262978999550e+00 | -1.339262979000332e+00 | 8.650000000000001e-13 | 7.820410985459603e-13 | PASS |
| Dipole [step 15] | -1.833828239415429e+00 | -1.833828239416189e+00 | 8.390000000000000e-13 | 7.596145934485321e-13 | PASS |
| Dipole [step 20] | -2.215299445825475e+00 | -2.215299445825728e+00 | 2.800000000000000e-13 | 2.535749388243858e-13 | PASS |