Input 06-caetrs.02-kick.inp
Commits >
Commit 968a3ff7080ffa1f89f08d37efc7416527769dec >
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 | -1.421085471520200e-14 | PASS |
| Energy [step 5] | -1.040745483159455e+01 | -1.040745483159455e+01 | 1.040000000000000e-13 | 1.776356839400250e-15 | PASS |
| Energy [step 10] | -1.040743417507014e+01 | -1.040743417507012e+01 | 1.040000000000000e-13 | -1.598721155460225e-14 | PASS |
| Energy [step 15] | -1.040742113639586e+01 | -1.040742113639586e+01 | 1.040000000000000e-13 | -1.776356839400250e-15 | PASS |
| Energy [step 20] | -1.040741451973633e+01 | -1.040741451973633e+01 | 1.040000000000000e-13 | -3.552713678800501e-15 | PASS |
| Dipole [step 1] | -8.212153830219893e-17 | 1.780638116610150e-16 | 6.600000000000000e-15 | -2.601853499632139e-16 | PASS |
| Dipole [step 5] | -7.295426719525304e-01 | -7.295426719525250e-01 | 3.650000000000000e-14 | -5.440092820663267e-15 | PASS |
| Dipole [step 10] | -1.337803863058589e+00 | -1.337803863058600e+00 | 1.970000000000000e-14 | 1.110223024625157e-14 | PASS |
| Dipole [step 15] | -1.828601499014708e+00 | -1.828601499014715e+00 | 1.830000000000000e-14 | 6.883382752675971e-15 | PASS |
| Dipole [step 20] | -2.205209055720838e+00 | -2.205209055720854e+00 | 2.210000000000000e-14 | 1.598721155460225e-14 | PASS |