Input 06-caetrs.02-kick.inp
Commits >
Commit 968a3ff7080ffa1f89f08d37efc7416527769dec >
Run foss_cuda_mpi_omp_autotools: [foss2022a-cuda-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 1] | -1.056293727506791e+01 | -1.056293727506791e+01 | 1.060000000000000e-13 | 3.552713678800501e-15 | PASS |
| Energy [step 5] | -1.040745483159454e+01 | -1.040745483159455e+01 | 1.040000000000000e-13 | 1.243449787580175e-14 | PASS |
| Energy [step 10] | -1.040743417507012e+01 | -1.040743417507012e+01 | 1.040000000000000e-13 | 5.329070518200751e-15 | PASS |
| Energy [step 15] | -1.040742113639585e+01 | -1.040742113639586e+01 | 1.040000000000000e-13 | 1.243449787580175e-14 | PASS |
| Energy [step 20] | -1.040741451973632e+01 | -1.040741451973633e+01 | 1.040000000000000e-13 | 8.881784197001252e-15 | PASS |
| Dipole [step 1] | -4.411161242052000e-16 | 1.780638116610150e-16 | 6.600000000000000e-15 | -6.191799358662150e-16 | PASS |
| Dipole [step 5] | -7.295426719525295e-01 | -7.295426719525250e-01 | 3.650000000000000e-14 | -4.551914400963142e-15 | PASS |
| Dipole [step 10] | -1.337803863058590e+00 | -1.337803863058600e+00 | 1.970000000000000e-14 | 9.547918011776346e-15 | PASS |
| Dipole [step 15] | -1.828601499014713e+00 | -1.828601499014715e+00 | 1.830000000000000e-14 | 2.442490654175344e-15 | PASS |
| Dipole [step 20] | -2.205209055720850e+00 | -2.205209055720854e+00 | 2.210000000000000e-14 | 3.996802888650564e-15 | PASS |