Input 19-td_move_ions.03-td_restart.inp

Commits > Commit d48128afc066bfe2b1bb5979f9ee62249e46c834 > Run spack_foss-2022a_cuda_serial

Matches

Name Value Reference Precision Difference Status
Energy [step 15] -2.964474558355786e+01 -2.964474558355800e+01 1.480000000000000e-12 1.421085471520200e-13 PASS
Energy [step 20] -2.964503239906146e+01 -2.964503239906140e+01 1.480000000000000e-12 -6.039613253960852e-14 PASS
X Coordinate Atom 1 [step 30] -2.649896981154232e-01 -2.649896981154230e-01 1.320000000000000e-14 -1.665334536937735e-16 PASS
X Coordinate Atom 1 [step 40] -2.653008990442349e-01 -2.653008990442350e-01 1.330000000000000e-15 5.551115123125783e-17 PASS
X Velocity Atom 1 [step 30] -7.266026786240487e-03 -7.266026786240481e-03 3.630000000000000e-16 -6.071532165918825e-18 PASS
X Velocity Atom 1 [step 40] -9.667899731334606e-03 -9.667899731334591e-03 4.830000000000000e-17 -1.561251128379126e-17 PASS
X Force Atom 1 [step 30] -1.580386546612302e+01 -1.580386546611800e+01 7.900000000000000e-12 -5.018208071305708e-12 PASS
X Force Atom 1 [step 40] -1.570779402524339e+01 -1.570779402524340e+01 1.600000000000000e-13 3.552713678800501e-15 PASS
Compare to other inputs