Input 10-bomd.03-td_restart.inp
Commits >
Commit 7674d3f014e9528d45a88358f14173f28daae041 >
Run foss_cuda_mpi_omp_autotools: [foss2022a-cuda-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 1] | -1.058125197138852e+01 | -1.058125197929708e+01 | 8.700000000000000e-09 | 7.908555588187482e-09 | PASS |
| Energy [step 2] | -1.058226789868658e+01 | -1.058226790610678e+01 | 8.160000000000000e-09 | 7.420201342256405e-09 | PASS |
| Energy [step 3] | -1.058222762777533e+01 | -1.058222763507127e+01 | 9.060000000000000e-09 | 7.295939852269839e-09 | PASS |
| Energy [step 4] | -1.058219874663025e+01 | -1.058219875382902e+01 | 9.840000000000001e-09 | 7.198773133154646e-09 | PASS |
| Forces [step 1] | -2.249842232044849e-01 | -2.249842127905284e-01 | 1.150000000000000e-08 | -1.041395653045285e-08 | PASS |
| Forces [step 2] | -2.378813089235205e-01 | -2.378811867300932e-01 | 1.360000000000000e-07 | -1.221934272654934e-07 | PASS |
| Forces [step 3] | -2.490677202220880e-01 | -2.490668206371630e-01 | 1.380000000000000e-06 | -8.995849250237331e-07 | PASS |
| Forces [step 4] | -2.574378952799488e-01 | -2.574373063428386e-01 | 2.150000000000000e-06 | -5.889371101908125e-07 | PASS |