Input 06-caetrs.02-kick.inp
Commits >
Commit dbbd967b788cdda4a2df74a46ac2e5066a09d99b >
Run intel_mpi_omp_autotools: [intel2022a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 1] | -1.056293727506792e+01 | -1.056293727506791e+01 | 1.060000000000000e-13 | -1.243449787580175e-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 | -1.065814103640150e-14 | PASS |
| Energy [step 15] | -1.040742113639586e+01 | -1.040742113639586e+01 | 1.040000000000000e-13 | -3.552713678800501e-15 | PASS |
| Energy [step 20] | -1.040741451973634e+01 | -1.040741451973633e+01 | 1.040000000000000e-13 | -7.105427357601002e-15 | PASS |
| Dipole [step 1] | 1.045133624826347e-15 | 1.780638116610150e-16 | 6.600000000000000e-15 | 8.670698131653321e-16 | PASS |
| Dipole [step 5] | -7.295426719525291e-01 | -7.295426719525250e-01 | 3.650000000000000e-14 | -4.107825191113079e-15 | PASS |
| Dipole [step 10] | -1.337803863058590e+00 | -1.337803863058600e+00 | 1.970000000000000e-14 | 1.021405182655144e-14 | PASS |
| Dipole [step 15] | -1.828601499014710e+00 | -1.828601499014715e+00 | 1.830000000000000e-14 | 4.662936703425657e-15 | PASS |
| Dipole [step 20] | -2.205209055720847e+00 | -2.205209055720854e+00 | 2.690000000000000e-14 | 7.105427357601002e-15 | PASS |