Input 06-caetrs.02-kick.inp
Commits >
Commit eddb1a976bbe1f1b2f6bb64793dd776e6572a2b5 >
Run intel_mpi_autotools: [intel2023a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 1] | -1.056293727506792e+01 | -1.056293727506791e+01 | 1.060000000000000e-13 | -1.065814103640150e-14 | PASS |
| Energy [step 5] | -1.040745483159455e+01 | -1.040745483159455e+01 | 1.040000000000000e-13 | 1.776356839400250e-15 | PASS |
| Energy [step 10] | -1.040743417507013e+01 | -1.040743417507012e+01 | 1.040000000000000e-13 | -1.421085471520200e-14 | PASS |
| Energy [step 15] | -1.040742113639586e+01 | -1.040742113639586e+01 | 1.040000000000000e-13 | 0.000000000000000e+00 | PASS |
| Energy [step 20] | -1.040741451973633e+01 | -1.040741451973633e+01 | 1.040000000000000e-13 | -1.776356839400250e-15 | PASS |
| Dipole [step 1] | 3.944103886804190e-15 | 1.780638116610150e-16 | 6.600000000000000e-15 | 3.766040075143175e-15 | PASS |
| Dipole [step 5] | -7.295426719525258e-01 | -7.295426719525250e-01 | 3.650000000000000e-14 | -7.771561172376096e-16 | PASS |
| Dipole [step 10] | -1.337803863058584e+00 | -1.337803863058600e+00 | 1.970000000000000e-14 | 1.576516694967722e-14 | PASS |
| Dipole [step 15] | -1.828601499014705e+00 | -1.828601499014715e+00 | 1.830000000000000e-14 | 1.021405182655144e-14 | PASS |
| Dipole [step 20] | -2.205209055720835e+00 | -2.205209055720854e+00 | 2.690000000000000e-14 | 1.909583602355269e-14 | PASS |