Input 06-caetrs.04-kick-tp2.inp
Commits >
Commit eff5280d65f29f89ecacf7a6e9c2d06020a47460 >
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 | 1.776356839400250e-15 | PASS |
| Energy [step 5] | -1.040745483159454e+01 | -1.040745483159455e+01 | 1.040000000000000e-13 | 1.243449787580175e-14 | PASS |
| Energy [step 10] | -1.040743417507011e+01 | -1.040743417507012e+01 | 1.040000000000000e-13 | 7.105427357601002e-15 | PASS |
| Energy [step 15] | -1.040742113639585e+01 | -1.040742113639585e+01 | 1.040000000000000e-13 | 5.329070518200751e-15 | PASS |
| Energy [step 20] | -1.040741451973632e+01 | -1.040741451973633e+01 | 1.040000000000000e-13 | 7.105427357601002e-15 | PASS |
| Dipole [step 1] | -3.986005861315867e-16 | 1.494990959640600e-16 | 6.600000000000000e-15 | -5.480996820956467e-16 | PASS |
| Dipole [step 5] | -7.295426719525296e-01 | -7.295426719525300e-01 | 3.650000000000000e-14 | 3.330669073875470e-16 | PASS |
| Dipole [step 10] | -1.337803863058591e+00 | -1.337803863058586e+00 | 1.340000000000000e-14 | -4.662936703425657e-15 | PASS |
| Dipole [step 15] | -1.828601499014708e+00 | -1.828601499014712e+00 | 1.830000000000000e-14 | 4.440892098500626e-15 | PASS |
| Dipole [step 20] | -2.205209055720842e+00 | -2.205209055720848e+00 | 2.210000000000000e-14 | 6.217248937900877e-15 | PASS |