Input 10-bomd.03-td_restart.inp
Commits >
Commit 45adf9b0e5ec0c590d65885bc40efffc0d377767 >
Run foss_cuda_mpi_omp_autotools: [foss2022a-cuda-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 1] | -1.058125197138848e+01 | -1.058125197929708e+01 | 8.700000000000000e-09 | 7.908598220751628e-09 | PASS |
| Energy [step 2] | -1.058226789868638e+01 | -1.058226790610678e+01 | 8.160000000000000e-09 | 7.420396741508739e-09 | PASS |
| Energy [step 3] | -1.058222762761346e+01 | -1.058222763507127e+01 | 9.060000000000000e-09 | 7.457806816546508e-09 | PASS |
| Energy [step 4] | -1.058219874621600e+01 | -1.058219875382902e+01 | 9.840000000000001e-09 | 7.613015995389105e-09 | PASS |
| Forces [step 1] | -2.249842232046588e-01 | -2.249842127905284e-01 | 1.150000000000000e-08 | -1.041413041913408e-08 | PASS |
| Forces [step 2] | -2.378813088492212e-01 | -2.378811867300932e-01 | 1.360000000000000e-07 | -1.221191279487943e-07 | PASS |
| Forces [step 3] | -2.490674633856725e-01 | -2.490668206371630e-01 | 1.380000000000000e-06 | -6.427485094440133e-07 | PASS |
| Forces [step 4] | -2.574371525798336e-01 | -2.574373063428386e-01 | 2.150000000000000e-06 | 1.537630050507666e-07 | PASS |