Input 10-bomd.03-td_restart.inp

Commits > Commit dbbd967b788cdda4a2df74a46ac2e5066a09d99b > Run cuda-mpi-omp: [foss2022a-cuda-mpi]

Matches

Name Value Reference Precision Difference Status
Energy [step 1] -1.058125197138811e+01 -1.058125197929708e+01 8.700000000000000e-09 7.908964150260545e-09 PASS
Energy [step 2] -1.058226789868537e+01 -1.058226790610678e+01 8.160000000000000e-09 7.421409264907197e-09 PASS
Energy [step 3] -1.058222762686461e+01 -1.058222763507127e+01 9.060000000000000e-09 8.206660240261954e-09 PASS
Energy [step 4] -1.058219874432429e+01 -1.058219875382902e+01 9.840000000000001e-09 9.504731224296847e-09 PASS
Forces [step 1] -2.249842232064582e-01 -2.249842127905284e-01 1.150000000000000e-08 -1.041592975759009e-08 PASS
Forces [step 2] -2.378813082473447e-01 -2.378811867300932e-01 1.360000000000000e-07 -1.215172515112162e-07 PASS
Forces [step 3] -2.490665885457937e-01 -2.490668206371630e-01 1.380000000000000e-06 2.320913693176774e-07 PASS
Forces [step 4] -2.574376917448166e-01 -2.574373063428386e-01 2.150000000000000e-06 -3.854019779425677e-07 PASS
Compare to other inputs