Input 06-caetrs.02-kick.inp

Commits > Commit ea6affb390844fd1d159151b43e705a091215c1a > Run spack_foss-2023a_mpi_opt

Matches

Name Value Reference Precision Difference Status
Energy [step 1] -1.058497392618078e+01 -1.058497392618078e+01 1.060000000000000e-13 -3.552713678800501e-15 PASS
Energy [step 5] -1.042957396714843e+01 -1.042957396714843e+01 1.040000000000000e-13 3.552713678800501e-15 PASS
Energy [step 10] -1.042955407412301e+01 -1.042955407412301e+01 1.040000000000000e-13 -3.552713678800501e-15 PASS
Energy [step 15] -1.042954068676079e+01 -1.042954068676079e+01 1.040000000000000e-13 -1.776356839400250e-15 PASS
Energy [step 20] -1.042953357117196e+01 -1.042953357117197e+01 1.040000000000000e-13 8.881784197001252e-15 PASS
Dipole [step 1] -1.845745778439323e-15 1.780638116610150e-16 6.600000000000000e-15 -2.023809590100338e-15 PASS
Dipole [step 5] -7.296259873396693e-01 -7.296259873396698e-01 7.300000000000000e-15 4.440892098500626e-16 PASS
Dipole [step 10] -1.339612194748664e+00 -1.339612194748670e+00 1.340000000000000e-14 5.995204332975845e-15 PASS
Dipole [step 15] -1.834332930312637e+00 -1.834332930312640e+00 9.170000000000000e-14 2.886579864025407e-15 PASS
Dipole [step 20] -2.215781015847300e+00 -2.215781015847290e+00 2.220000000000000e-14 -1.021405182655144e-14 PASS
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