Input 06-caetrs.03-kick-tp1.inp
Commits >
Commit 6099f031302cffa2938f492784ba2f7b55faffa3 >
Run foss_cuda_mpi_omp_autotools: [foss2022a-cuda-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 1] | -1.058497392618078e+01 | -1.058497392618078e+01 | 1.060000000000000e-13 | -1.776356839400250e-15 | PASS |
| Energy [step 5] | -1.042957396714842e+01 | -1.042957396714843e+01 | 1.040000000000000e-13 | 1.421085471520200e-14 | PASS |
| Energy [step 10] | -1.042955407412301e+01 | -1.042955407412301e+01 | 1.040000000000000e-13 | 3.552713678800501e-15 | PASS |
| Energy [step 15] | -1.042954068676078e+01 | -1.042954068676079e+01 | 1.040000000000000e-13 | 1.421085471520200e-14 | PASS |
| Energy [step 20] | -1.042953357117195e+01 | -1.042953357117197e+01 | 1.040000000000000e-13 | 1.953992523340276e-14 | PASS |
| Dipole [step 1] | -2.622901895676932e-15 | 1.780638116610150e-16 | 6.600000000000000e-15 | -2.800965707337947e-15 | PASS |
| Dipole [step 5] | -7.296259873396711e-01 | -7.296259873396698e-01 | 7.300000000000000e-15 | -1.332267629550188e-15 | PASS |
| Dipole [step 10] | -1.339612194748668e+00 | -1.339612194748670e+00 | 1.340000000000000e-14 | 1.554312234475219e-15 | PASS |
| Dipole [step 15] | -1.834332930312642e+00 | -1.834332930312640e+00 | 9.170000000000000e-14 | -1.998401444325282e-15 | PASS |
| Dipole [step 20] | -2.215781015847301e+00 | -2.215781015847290e+00 | 2.220000000000000e-14 | -1.110223024625157e-14 | PASS |