Input 14-fullerene_unpacked.02-td-unpacked.inp

Commits > Commit fa579c158b779976d5f0fa5d04f6d011c21f022f > Run spack_foss-2022a_cuda_mpi_omp

Matches

Name Value Reference Precision Difference Status
Energy [step 0] -3.184210032772392e+02 -3.184210032771824e+02 9.690000000000000e-11 -5.672973202308640e-11 PASS
Energy [step 20] -3.184088237669077e+02 -3.184088237668212e+02 1.100000000000000e-10 -8.651568350614980e-11 PASS
Multipoles [step 0] -1.207081527177564e-03 -1.211520628226222e-03 5.140000000000000e-06 4.439101048657685e-06 PASS
Multipoles [step 20] -2.020313274781493e+00 -2.020315146839614e+00 5.140000000000000e-06 1.872058121410447e-06 PASS
Compare to other inputs