Input 16-sparskit.02-kick.inp
Commits >
Commit eddb1a976bbe1f1b2f6bb64793dd776e6572a2b5 >
Run intel_mpi_omp_autotools: [intel2022a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 1] | -1.058497392618079e+01 | -1.058497392618078e+01 | 1.060000000000000e-13 | -1.421085471520200e-14 | PASS |
| Energy [step 5] | -1.042952412811271e+01 | -1.042952412811269e+01 | 1.040000000000000e-13 | -1.953992523340276e-14 | PASS |
| Energy [step 10] | -1.042951822881429e+01 | -1.042951822881430e+01 | 1.040000000000000e-13 | 1.243449787580175e-14 | PASS |
| Energy [step 15] | -1.042951650355474e+01 | -1.042951650355473e+01 | 1.040000000000000e-13 | -8.881784197001252e-15 | PASS |
| Energy [step 20] | -1.042951654541481e+01 | -1.042951654541481e+01 | 1.040000000000000e-13 | 0.000000000000000e+00 | PASS |
| Dipole [step 1] | 5.575401251789458e-15 | -4.333620525691201e-16 | 7.190000000000000e-15 | 6.008763304358578e-15 | PASS |
| Dipole [step 5] | -7.295369601119477e-01 | -7.295369601119552e-01 | 7.300000000000000e-15 | 7.549516567451064e-15 | FAIL |
| Dipole [step 10] | -1.339262937921838e+00 | -1.339262937921843e+00 | 1.340000000000000e-14 | 4.884981308350689e-15 | PASS |
| Dipole [step 15] | -1.833828192687665e+00 | -1.833828192687674e+00 | 1.830000000000000e-14 | 8.659739592076221e-15 | PASS |
| Dipole [step 20] | -2.215299399796869e+00 | -2.215299399796875e+00 | 2.220000000000000e-14 | 6.217248937900877e-15 | PASS |