Input 11-dftbplus_ehrenfest.01-benzene.inp
Commits >
Commit eff5280d65f29f89ecacf7a6e9c2d06020a47460 >
Run foss_cuda_autotools: [foss2022a-cuda-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| y (C1) (t=400 au) | 4.172860461983814e-01 | 4.172809400000000e-01 | 1.000000000000000e-04 | 5.106198381399363e-06 | PASS |
| y (C2) (t=400 au) | 1.362785690643777e+00 | 1.362777810000000e+00 | 1.000000000000000e-04 | 7.880643776658758e-06 | PASS |
| y (C3) (t=400 au) | 9.455131180888207e-01 | 9.455055999999999e-01 | 1.000000000000000e-04 | 7.518088820712698e-06 | PASS |
| y (C4) (t=400 au) | -4.172861028743592e-01 | -4.172809800000000e-01 | 1.000000000000000e-04 | -5.122874359220209e-06 | PASS |
| y (C5) (t=400 au) | -1.362785864004234e+00 | -1.362777940000000e+00 | 1.000000000000000e-04 | -7.924004233883508e-06 | PASS |
| y (C6) (t=400 au) | -9.455131153165472e-01 | -9.455055999999999e-01 | 1.000000000000000e-04 | -7.515316547301865e-06 | PASS |
| z (C1) (t=400 au) | 1.340363625098091e+00 | 1.340356350000000e+00 | 1.000000000000000e-04 | 7.275098090842036e-06 | PASS |
| z (C2) (t=400 au) | 3.126558438240670e-01 | 3.126510300000000e-01 | 1.000000000000000e-04 | 4.813824066973726e-06 | PASS |
| z (C3) (t=400 au) | -1.020052473929666e+00 | -1.020043890000000e+00 | 1.000000000000000e-04 | -8.583929666405865e-06 | PASS |
| z (C4) (t=400 au) | -1.325022533299299e+00 | -1.325015210000000e+00 | 1.000000000000000e-04 | -7.323299298533925e-06 | PASS |
| z (C5) (t=400 au) | -2.973146144558229e-01 | -2.973097900000000e-01 | 1.000000000000000e-04 | -4.824455822893814e-06 | PASS |
| z (C6) (t=400 au) | 1.035393735233148e+00 | 1.035385160000000e+00 | 1.000000000000000e-04 | 8.575233148011563e-06 | PASS |
| y (H1) (t=400 au) | 7.454913619306960e-01 | 7.454878900000000e-01 | 1.000000000000000e-04 | 3.471930695941872e-06 | PASS |
| y (H2) (t=400 au) | 2.434731949455751e+00 | 2.434725530000000e+00 | 1.000000000000000e-04 | 6.419455750972247e-06 | PASS |
| y (H3) (t=400 au) | 1.689234577910702e+00 | 1.689228840000000e+00 | 1.000000000000000e-04 | 5.737910701908433e-06 | PASS |
| y (H4) (t=400 au) | -7.454904847664098e-01 | -7.454872700000000e-01 | 1.000000000000000e-04 | -3.214766409742609e-06 | PASS |
| y (H5) (t=400 au) | -2.434730919980153e+00 | -2.434724800000000e+00 | 1.000000000000000e-04 | -6.119980153318494e-06 | PASS |
| y (H6) (t=400 au) | -1.689233766770214e+00 | -1.689228270000000e+00 | 1.000000000000000e-04 | -5.496770214330482e-06 | PASS |
| z (H1) (t=400 au) | 2.388644100081914e+00 | 2.388638060000000e+00 | 1.000000000000000e-04 | 6.040081914182593e-06 | PASS |
| z (H2) (t=400 au) | 5.525290040786842e-01 | 5.525258600000000e-01 | 1.000000000000000e-04 | 3.144078684180762e-06 | PASS |
| z (H3) (t=400 au) | -1.828441781078744e+00 | -1.828435580000000e+00 | 1.000000000000000e-04 | -6.201078743606203e-06 | PASS |
| z (H4) (t=400 au) | -2.373301794232943e+00 | -2.373296060000000e+00 | 1.000000000000000e-04 | -5.734232942700146e-06 | PASS |
| z (H5) (t=400 au) | -5.371868782916863e-01 | -5.371839899999999e-01 | 1.000000000000000e-04 | -2.888291686375943e-06 | PASS |
| z (H6) (t=400 au) | 1.843783870384335e+00 | 1.843777430000000e+00 | 1.000000000000000e-04 | 6.440384334505111e-06 | PASS |