Input 05-time_propagation.06-td_fast_md.inp
Commits >
Commit 693a0d35b3d26ba3cd9b2465c2841d04084addbc >
Run foss-parallel-debug: [foss2023a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 1] | -3.791009280177391e+01 | -3.791009280177380e+01 | 1.900000000000000e-12 | -1.136868377216160e-13 | PASS |
| Energy [step 5] | -3.790974154516933e+01 | -3.790974154516920e+01 | 2.000000000000000e-13 | -1.278976924368180e-13 | PASS |
| Energy [step 10] | -3.790950309455622e+01 | -3.790950309455620e+01 | 1.900000000000000e-12 | -2.131628207280301e-14 | PASS |
| Energy [step 15] | -3.790933797735703e+01 | -3.790933797735690e+01 | 1.900000000000000e-12 | -1.278976924368180e-13 | PASS |
| Energy [step 20] | -3.790917483206943e+01 | -3.790917483206940e+01 | 1.900000000000000e-12 | -2.842170943040401e-14 | PASS |
| Forces [step 1] | -1.422367890291398e-02 | -1.422367890290800e-02 | 2.910000000000000e-14 | -5.983061268644008e-15 | PASS |
| Forces [step 5] | -7.618874990420466e-03 | -7.618874990413800e-03 | 2.500000000000000e-14 | -6.665674956440881e-15 | PASS |
| Forces [step 10] | -9.391687584814568e-03 | -9.391687584811126e-03 | 2.300000000000000e-14 | -3.441691376337985e-15 | PASS |
| Forces [step 15] | -1.049280232292493e-02 | -1.049280232292293e-02 | 2.000000000000000e-14 | -2.001870891277235e-15 | PASS |
| Forces [step 20] | -9.513371027083384e-03 | -9.513371027100001e-03 | 4.760000000000000e-12 | 1.661691617638184e-14 | PASS |