Input 15-crank_nicolson.04-freeze_states.inp
Commits >
Commit 38482cef62d365e560a63bc8ea1cbd919ea4f861 >
Run foss_cuda_autotools: [foss2022a-cuda-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 1] | -1.022657179873566e+01 | -1.022657179873567e+01 | 1.020000000000000e-13 | 1.065814103640150e-14 | PASS |
| Energy [step 5] | -1.014067705119931e+01 | -1.014067705119932e+01 | 1.010000000000000e-13 | 7.105427357601002e-15 | PASS |
| Energy [step 10] | -1.013381790798762e+01 | -1.013381790798763e+01 | 1.010000000000000e-13 | 1.243449787580175e-14 | PASS |
| Energy [step 15] | -1.012563491015763e+01 | -1.012563491015765e+01 | 1.010000000000000e-13 | 1.776356839400250e-14 | PASS |
| Energy [step 20] | -1.011739812323844e+01 | -1.011739812323845e+01 | 1.010000000000000e-13 | 1.243449787580175e-14 | PASS |
| Dipole [step 1] | -2.030589685655428e-15 | -1.039108394869460e-15 | 5.830000000000000e-15 | -9.914812907859676e-16 | PASS |
| Dipole [step 5] | -3.955586853259924e-01 | -3.955586853259905e-01 | 6.110000000000000e-15 | -1.887379141862766e-15 | PASS |
| Dipole [step 10] | -7.406750729061546e-01 | -7.406750729061549e-01 | 7.410000000000000e-15 | 2.220446049250313e-16 | PASS |
| Dipole [step 15] | -1.039084057464596e+00 | -1.039084057464601e+00 | 1.140000000000000e-14 | 5.107025913275720e-15 | PASS |
| Dipole [step 20] | -1.295829936532785e+00 | -1.295829936532780e+00 | 1.300000000000000e-14 | -4.884981308350689e-15 | PASS |