Input 16-bomd.02-td.inp
Commits >
Commit ab5faecb27d88076e64ba8608dc3fc5641398a04 >
Run foss_cuda_autotools: [foss2022a-cuda-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 1] | -1.058173966828875e+01 | -1.058173966727793e+01 | 1.110000000000000e-09 | -1.010819872249158e-09 | PASS |
| Energy [step 2] | -1.058158908445418e+01 | -1.058158908323673e+01 | 1.340000000000000e-09 | -1.217454581592392e-09 | PASS |
| Energy [step 3] | -1.058145774227784e+01 | -1.058145773976834e+01 | 2.760000000000000e-09 | -2.509498386871201e-09 | PASS |
| Energy [step 4] | -1.058134610376150e+01 | -1.058134609837270e+01 | 6.140000000000000e-09 | -5.388796964211906e-09 | PASS |
| Forces [step 1] | -1.538478572155687e-01 | -1.538477490161332e-01 | 1.190000000000000e-07 | -1.081994354390492e-07 | PASS |
| Forces [step 2] | -1.732216535537502e-01 | -1.732217491278016e-01 | 1.050000000000000e-07 | 9.557405145077524e-08 | PASS |
| Forces [step 3] | -1.918267217052553e-01 | -1.918264519326440e-01 | 2.970000000000000e-07 | -2.697726113054522e-07 | PASS |
| Forces [step 4] | -2.092291885480760e-01 | -2.092290824096458e-01 | 1.470000000000000e-07 | -1.061384302392110e-07 | PASS |