Input 10-bomd.02-td.inp
Commits >
Commit 3d047708c1ab8d71894fb240c9b3cff2ecebd198 >
Run foss-cmake-zen4: [foss2023a-mpi, foss-min-mpi]
Matches
Name | Value | Reference | Precision | Difference | Status |
Energy [step 1] | -1.058173966626709e+01 | -1.058173966727794e+01 | 1.110000000000000e-09 | 1.010848293958588e-09 | PASS |
Energy [step 2] | -1.058158908201927e+01 | -1.058158908323670e+01 | 1.340000000000000e-09 | 1.217435041667159e-09 | PASS |
Energy [step 3] | -1.058145773725882e+01 | -1.058145773976836e+01 | 2.760000000000000e-09 | 2.509537466721667e-09 | PASS |
Energy [step 4] | -1.058134609279435e+01 | -1.058134609837600e+01 | 6.140000000000000e-09 | 5.581650697195073e-09 | PASS |
Forces [step 1] | -1.538476408166604e-01 | -1.538477490161310e-01 | 1.190000000000000e-07 | 1.081994706053635e-07 | PASS |
Forces [step 2] | -1.732218447021765e-01 | -1.732217491278353e-01 | 1.050000000000000e-07 | -9.557434121898467e-08 | PASS |
Forces [step 3] | -1.918261821855742e-01 | -1.918264519676630e-01 | 2.970000000000000e-07 | 2.697820888353242e-07 | PASS |
Forces [step 4] | -2.092289485851076e-01 | -2.092290828484236e-01 | 1.480000000000000e-07 | 1.342633159928663e-07 | PASS |