Input 06-caetrs.02-kick.inp
Commits >
Commit 6099f031302cffa2938f492784ba2f7b55faffa3 >
Run intel_mpi_omp_autotools: [intel2022a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 1] | -1.058497392618080e+01 | -1.058497392618078e+01 | 1.060000000000000e-13 | -1.598721155460225e-14 | PASS |
| Energy [step 5] | -1.042957396714844e+01 | -1.042957396714843e+01 | 1.040000000000000e-13 | -7.105427357601002e-15 | PASS |
| Energy [step 10] | -1.042955407412302e+01 | -1.042955407412301e+01 | 1.040000000000000e-13 | -1.065814103640150e-14 | PASS |
| Energy [step 15] | -1.042954068676079e+01 | -1.042954068676079e+01 | 1.040000000000000e-13 | -3.552713678800501e-15 | PASS |
| Energy [step 20] | -1.042953357117197e+01 | -1.042953357117197e+01 | 1.040000000000000e-13 | 1.776356839400250e-15 | PASS |
| Dipole [step 1] | 4.492933802779930e-15 | 1.780638116610150e-16 | 6.600000000000000e-15 | 4.314869991118915e-15 | PASS |
| Dipole [step 5] | -7.296259873396638e-01 | -7.296259873396698e-01 | 7.300000000000000e-15 | 5.995204332975845e-15 | PASS |
| Dipole [step 10] | -1.339612194748660e+00 | -1.339612194748670e+00 | 1.340000000000000e-14 | 9.769962616701378e-15 | PASS |
| Dipole [step 15] | -1.834332930312634e+00 | -1.834332930312640e+00 | 9.170000000000000e-14 | 5.995204332975845e-15 | PASS |
| Dipole [step 20] | -2.215781015847293e+00 | -2.215781015847290e+00 | 2.220000000000000e-14 | -2.664535259100376e-15 | PASS |