Input 23-go-na2.01-steep.inp
Commits >
Commit eff5280d65f29f89ecacf7a6e9c2d06020a47460 >
Run foss_cmake: [foss2023a-mpi, foss-full-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Total energy | -4.177305900000000e-01 | -4.177305500000000e-01 | 2.090000000000000e-07 | -4.000000003445692e-08 | PASS |
| Force [1] | -7.420513910000000e-04 | -7.420727740000000e-04 | 2.350000000000000e-08 | 2.138299999999288e-08 | PASS |
| Force [2] | 7.420513910000000e-04 | 7.420727740000000e-04 | 2.350000000000000e-08 | -2.138299999999288e-08 | PASS |
| Geometry [1] | -1.449083000000000e+00 | -1.449083000000000e+00 | 7.249999999999999e-08 | 0.000000000000000e+00 | PASS |
| Geometry [2] | 1.449083000000000e+00 | 1.449083000000000e+00 | 7.249999999999999e-08 | 0.000000000000000e+00 | PASS |