Input 15-crank_nicolson.04-freeze_states.inp
Commits >
Commit 4b6d45842a438d46c51308ffa6e74b875e60d9e9 >
Run foss_cuda_mpi_omp_autotools: [foss2022a-cuda-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 1] | -1.022657179873566e+01 | -1.022657179873567e+01 | 1.020000000000000e-13 | 8.881784197001252e-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 | 1.065814103640150e-14 | PASS |
| Energy [step 15] | -1.012563491015762e+01 | -1.012563491015765e+01 | 1.010000000000000e-13 | 3.375077994860476e-14 | PASS |
| Energy [step 20] | -1.011739812323843e+01 | -1.011739812323845e+01 | 1.010000000000000e-13 | 2.131628207280301e-14 | PASS |
| Dipole [step 1] | 4.059252933785729e-16 | -1.039108394869460e-15 | 5.830000000000000e-15 | 1.445033688248033e-15 | PASS |
| Dipole [step 5] | -3.955586853259895e-01 | -3.955586853259905e-01 | 6.110000000000000e-15 | 9.992007221626409e-16 | PASS |
| Dipole [step 10] | -7.406750729061525e-01 | -7.406750729061549e-01 | 7.410000000000000e-15 | 2.331468351712829e-15 | PASS |
| Dipole [step 15] | -1.039084057464609e+00 | -1.039084057464601e+00 | 1.140000000000000e-14 | -7.549516567451064e-15 | PASS |
| Dipole [step 20] | -1.295829936532786e+00 | -1.295829936532780e+00 | 1.300000000000000e-14 | -5.995204332975845e-15 | PASS |