Input 16-sparskit.02-kick.inp
Commits >
Commit 6dda27ed08cd9fd2b2f861e6109ead2bd6d3cd56 >
Run foss_cuda_mpi_omp_autotools: [foss2022a-cuda-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 1] | -1.058497392618079e+01 | -1.058497392618078e+01 | 1.060000000000000e-13 | -5.329070518200751e-15 | PASS |
| Energy [step 5] | -1.042952412811269e+01 | -1.042952412811269e+01 | 1.040000000000000e-13 | -1.776356839400250e-15 | PASS |
| Energy [step 10] | -1.042951822881427e+01 | -1.042951822881430e+01 | 1.040000000000000e-13 | 3.019806626980426e-14 | PASS |
| Energy [step 15] | -1.042951650355473e+01 | -1.042951650355473e+01 | 1.040000000000000e-13 | 3.552713678800501e-15 | PASS |
| Energy [step 20] | -1.042951654541480e+01 | -1.042951654541481e+01 | 1.040000000000000e-13 | 5.329070518200751e-15 | PASS |
| Dipole [step 1] | -2.622901895676932e-15 | -4.333620525691201e-16 | 7.190000000000000e-15 | -2.189539843107812e-15 | PASS |
| Dipole [step 5] | -7.295369601119561e-01 | -7.295369601119552e-01 | 7.300000000000000e-15 | -8.881784197001252e-16 | PASS |
| Dipole [step 10] | -1.339262937921845e+00 | -1.339262937921843e+00 | 1.340000000000000e-14 | -2.220446049250313e-15 | PASS |
| Dipole [step 15] | -1.833828192687673e+00 | -1.833828192687674e+00 | 1.830000000000000e-14 | 8.881784197001252e-16 | PASS |
| Dipole [step 20] | -2.215299399796876e+00 | -2.215299399796875e+00 | 2.220000000000000e-14 | -4.440892098500626e-16 | PASS |