Input 15-crank_nicolson.04-freeze_states.inp
Commits >
Commit 23cadfdc08b3b148a9c434cb52e4be78ff32991e >
Run foss_cuda_mpi_omp_autotools: [foss2022a-cuda-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 1] | -1.022657179873567e+01 | -1.022657179873567e+01 | 1.020000000000000e-13 | 3.552713678800501e-15 | PASS |
| Energy [step 5] | -1.014067705119930e+01 | -1.014067705119932e+01 | 1.010000000000000e-13 | 2.131628207280301e-14 | PASS |
| Energy [step 10] | -1.013381790798762e+01 | -1.013381790798763e+01 | 1.010000000000000e-13 | 1.243449787580175e-14 | PASS |
| Energy [step 15] | -1.012563491015762e+01 | -1.012563491015765e+01 | 1.010000000000000e-13 | 3.197442310920451e-14 | PASS |
| Energy [step 20] | -1.011739812323843e+01 | -1.011739812323845e+01 | 1.010000000000000e-13 | 2.131628207280301e-14 | PASS |
| Dipole [step 1] | -2.622901895676932e-15 | -1.039108394869460e-15 | 5.830000000000000e-15 | -1.583793500807472e-15 | PASS |
| Dipole [step 5] | -3.955586853259920e-01 | -3.955586853259905e-01 | 6.110000000000000e-15 | -1.554312234475219e-15 | PASS |
| Dipole [step 10] | -7.406750729061551e-01 | -7.406750729061549e-01 | 7.410000000000000e-15 | -2.220446049250313e-16 | PASS |
| Dipole [step 15] | -1.039084057464611e+00 | -1.039084057464601e+00 | 1.140000000000000e-14 | -1.021405182655144e-14 | PASS |
| Dipole [step 20] | -1.295829936532788e+00 | -1.295829936532786e+00 | 1.300000000000000e-14 | -1.998401444325282e-15 | PASS |