Input 15-crank_nicolson.04-freeze_states.inp
Commits >
Commit 23cadfdc08b3b148a9c434cb52e4be78ff32991e >
Run foss_cuda_autotools: [foss2022a-cuda-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 1] | -1.022657179873565e+01 | -1.022657179873567e+01 | 1.020000000000000e-13 | 1.598721155460225e-14 | PASS |
| Energy [step 5] | -1.014067705119931e+01 | -1.014067705119932e+01 | 1.010000000000000e-13 | 1.065814103640150e-14 | PASS |
| Energy [step 10] | -1.013381790798762e+01 | -1.013381790798763e+01 | 1.010000000000000e-13 | 1.421085471520200e-14 | PASS |
| Energy [step 15] | -1.012563491015763e+01 | -1.012563491015765e+01 | 1.010000000000000e-13 | 1.598721155460225e-14 | PASS |
| Energy [step 20] | -1.011739812323843e+01 | -1.011739812323845e+01 | 1.010000000000000e-13 | 1.598721155460225e-14 | PASS |
| Dipole [step 1] | 2.079475446817216e-15 | -1.039108394869460e-15 | 5.830000000000000e-15 | 3.118583841686676e-15 | PASS |
| Dipole [step 5] | -3.955586853259876e-01 | -3.955586853259905e-01 | 6.110000000000000e-15 | 2.831068712794149e-15 | PASS |
| Dipole [step 10] | -7.406750729061503e-01 | -7.406750729061549e-01 | 7.410000000000000e-15 | 4.551914400963142e-15 | PASS |
| Dipole [step 15] | -1.039084057464593e+00 | -1.039084057464601e+00 | 1.140000000000000e-14 | 7.993605777301127e-15 | PASS |
| Dipole [step 20] | -1.295829936532781e+00 | -1.295829936532786e+00 | 1.300000000000000e-14 | 5.107025913275720e-15 | PASS |