Input 06-caetrs.02-kick.inp
Commits >
Commit eff5280d65f29f89ecacf7a6e9c2d06020a47460 >
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 | -8.881784197001252e-15 | PASS |
| Energy [step 5] | -1.040745483159455e+01 | -1.040745483159455e+01 | 1.040000000000000e-13 | 0.000000000000000e+00 | 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 | -5.329070518200751e-15 | PASS |
| Energy [step 20] | -1.040741451973634e+01 | -1.040741451973633e+01 | 1.040000000000000e-13 | -8.881784197001252e-15 | PASS |
| Dipole [step 1] | 1.966146429693838e-15 | 1.780638116610150e-16 | 6.600000000000000e-15 | 1.788082618032823e-15 | PASS |
| Dipole [step 5] | -7.295426719525274e-01 | -7.295426719525250e-01 | 3.650000000000000e-14 | -2.442490654175344e-15 | PASS |
| Dipole [step 10] | -1.337803863058589e+00 | -1.337803863058600e+00 | 1.970000000000000e-14 | 1.132427485117660e-14 | PASS |
| Dipole [step 15] | -1.828601499014709e+00 | -1.828601499014715e+00 | 1.830000000000000e-14 | 6.217248937900877e-15 | PASS |
| Dipole [step 20] | -2.205209055720847e+00 | -2.205209055720854e+00 | 2.210000000000000e-14 | 7.549516567451064e-15 | PASS |