Input 10-vdw_d3_dna.02-gs_d3.inp
Commits >
Commit 6e9e1a4536d8fe2a292bd24d601ed608cb4be1e6 >
Run foss_cuda_mpi_omp_autotools: [foss2022a-cuda-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| van der Waals energy | -1.168774800000000e-01 | -1.168774800000000e-01 | 5.840000000000000e-08 | 0.000000000000000e+00 | PASS |
| Total energy | -3.028060259700000e+02 | -3.028060178000000e+02 | 1.150000000000000e-05 | -8.170000000973232e-06 | PASS |
| Ion-ion energy | 9.235785409000000e+01 | 9.235785409000000e+01 | 4.620000000000000e-07 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -8.567960358000001e+01 | -8.567960110499999e+01 | 3.240000000000000e-06 | -2.475000016488593e-06 | PASS |
| Hartree energy | 3.356149996300000e+02 | 3.356149938300000e+02 | 8.410000000000001e-06 | 5.799999996725091e-06 | PASS |
| Int[n*v_xc] | -1.115285506000000e+02 | -1.115285506400000e+02 | 1.430000000000000e-07 | 4.000000330961484e-08 | PASS |
| Exchange energy | -7.459613530000000e+01 | -7.459613532500001e+01 | 1.040000000000000e-07 | 2.500000562122295e-08 | PASS |
| Correlation energy | -1.068481467000000e+01 | -1.068481471000000e+01 | 5.340000000000000e-08 | 3.999999975690116e-08 | PASS |
| Kinetic energy | 1.740758257600000e+02 | 1.740758280600000e+02 | 2.570000000000000e-06 | -2.300000005561742e-06 | PASS |
| External energy | -8.194568844500000e+02 | -8.194568794900000e+02 | 7.830000000000000e-06 | -4.959999955644889e-06 | PASS |
| Eigenvalue 10 | -9.697430000000000e-01 | -9.697380000000000e-01 | 4.850000000000000e-05 | -5.000000000032756e-06 | PASS |
| Eigenvalue 20 | -7.419390000000000e-01 | -7.419380000000000e-01 | 3.710000000000000e-05 | -1.000000000028756e-06 | PASS |
| Eigenvalue 30 | -5.529040000000000e-01 | -5.529050000000000e-01 | 2.760000000000000e-05 | 1.000000000028756e-06 | PASS |
| Eigenvalue 40 | -3.948620000000000e-01 | -3.948640000000000e-01 | 1.970000000000000e-05 | 2.000000000002000e-06 | PASS |
| Eigenvalue 50 | -3.264270000000000e-01 | -3.264290000000000e-01 | 1.630000000000000e-05 | 2.000000000002000e-06 | PASS |
| Eigenvalue 60 | -2.699120000000000e-01 | -2.699120000000000e-01 | 1.350000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 70 | -2.299470000000000e-01 | -2.299490000000000e-01 | 1.150000000000000e-05 | 1.999999999974245e-06 | PASS |
| Eigenvalue 80 | -1.842290000000000e-01 | -1.842300000000000e-01 | 9.210000000000000e-05 | 1.000000000001000e-06 | PASS |
| Eigenvalue 90 | -9.178799999999999e-02 | -9.178800000000001e-02 | 9.179999999999999e-16 | 1.387778780781446e-17 | PASS |
| Eigenvalue 100 | 3.995600000000000e-02 | 3.995400000000000e-02 | 2.000000000000000e-05 | 1.999999999995061e-06 | PASS |
| Eigenvalue 110 | 9.971500000000000e-02 | 9.971500000000000e-02 | 4.990000000000000e-05 | 0.000000000000000e+00 | PASS |
| Force 10 (x) | 3.639100090000000e-01 | 3.639100000000000e-01 | 1.820000000000000e-04 | 8.999999967507222e-09 | PASS |
| Force 10 (y) | 6.779841000000000e-03 | 6.779695800000000e-03 | 1.880000000000000e-07 | 1.452000000000744e-07 | PASS |
| Force 10 (z) | 1.080074210000000e-01 | 1.080080500000000e-01 | 7.550000000000000e-07 | -6.289999999881113e-07 | PASS |
| Force 20 (x) | -7.091203170000000e-03 | -7.091318820000000e-03 | 1.600000000000000e-07 | 1.156500000001892e-07 | PASS |
| Force 20 (y) | -1.064247680000000e-02 | -1.064245620000000e-02 | 2.550000000000000e-08 | -2.059999999921847e-08 | PASS |
| Force 20 (z) | 3.256543870000000e-02 | 3.256537260000000e-02 | 7.249999999999999e-08 | 6.610000000129013e-08 | PASS |
| Force 30 (x) | 2.618820820000000e-02 | 2.618820200000000e-02 | 1.980000000000000e-08 | 6.199999999512151e-09 | PASS |
| Force 30 (y) | -5.632209620000000e-03 | -5.632202260000000e-03 | 8.830000000000000e-09 | -7.360000000081190e-09 | PASS |
| Force 30 (z) | 1.829663580000000e-01 | 1.829664000000000e-01 | 9.150000000000000e-07 | -4.200000000564863e-08 | PASS |
| Force 40 (x) | -9.578082910000001e-02 | -9.578045530000001e-02 | 4.180000000000000e-07 | -3.737999999947617e-07 | PASS |
| Force 40 (y) | -1.315960190000000e-03 | -1.315932070000000e-03 | 3.310000000000000e-08 | -2.812000000017821e-08 | PASS |
| Force 40 (z) | -1.090915380000000e-01 | -1.090916600000000e-01 | 1.400000000000000e-07 | 1.219999999912957e-07 | PASS |
| Force 50 (x) | -3.454539870000000e-03 | -3.454551000000000e-03 | 1.730000000000000e-08 | 1.113000000019584e-08 | PASS |
| Force 50 (y) | -2.522683820000000e-03 | -2.522675920000000e-03 | 9.060000000000000e-09 | -7.900000000091861e-09 | PASS |
| Force 50 (z) | 6.501821630000000e-02 | 6.501817530000001e-02 | 4.770000000000000e-08 | 4.099999999229720e-08 | PASS |
| Force 60 (x) | -1.205639700000000e-01 | -1.205639990000000e-01 | 3.470000000000000e-08 | 2.899999999861347e-08 | PASS |
| Force 60 (y) | -7.290928150000000e-04 | -7.290842500000000e-04 | 1.020000000000000e-08 | -8.564999999928317e-09 | PASS |
| Force 60 (z) | 5.926535800000000e-02 | 5.926532700000001e-02 | 4.020000000000000e-08 | 3.099999999062186e-08 | PASS |