Input 10-vdw_d3_dna.02-gs_d3.inp
Commits >
Commit 2b78a76b7053787dce5c406550a4bb5b7bd1d2d3 >
Run foss_cuda_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 | -3.028060197400000e+02 | -3.028060178000000e+02 | 1.150000000000000e-05 | -1.940000004196918e-06 | PASS |
| Ion-ion energy | 9.235785409000000e+01 | 9.235785409000000e+01 | 4.620000000000000e-07 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -8.567960134000000e+01 | -8.567960110499999e+01 | 3.240000000000000e-06 | -2.350000158912735e-07 | PASS |
| Hartree energy | 3.356149956000000e+02 | 3.356149938300000e+02 | 8.410000000000001e-06 | 1.769999983025627e-06 | PASS |
| Int[n*v_xc] | -1.115285505000000e+02 | -1.115285506400000e+02 | 1.430000000000000e-07 | 1.400000115836519e-07 | PASS |
| Exchange energy | -7.459613523000000e+01 | -7.459613532500001e+01 | 1.040000000000000e-07 | 9.500000430762157e-08 | PASS |
| Correlation energy | -1.068481467000000e+01 | -1.068481471000000e+01 | 5.340000000000000e-08 | 3.999999975690116e-08 | PASS |
| Kinetic energy | 1.740758254700000e+02 | 1.740758280600000e+02 | 2.570000000000000e-06 | -2.589999979818458e-06 | FAIL |
| External energy | -8.194568802200000e+02 | -8.194568794900000e+02 | 7.830000000000000e-06 | -7.300000106624793e-07 | 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) | 3.639101170000000e-01 | 3.639100000000000e-01 | 1.820000000000000e-04 | 1.169999999661719e-07 | PASS |
| Force 10 (y) | 6.779750010000000e-03 | 6.779695800000000e-03 | 1.880000000000000e-07 | 5.421000000022796e-08 | PASS |
| Force 10 (z) | 1.080075540000000e-01 | 1.080080500000000e-01 | 7.550000000000000e-07 | -4.959999999887277e-07 | PASS |
| Force 20 (x) | -7.091220550000000e-03 | -7.091318820000000e-03 | 1.600000000000000e-07 | 9.827000000024733e-08 | PASS |
| Force 20 (y) | -1.064246680000000e-02 | -1.064245620000000e-02 | 2.550000000000000e-08 | -1.059999999927785e-08 | PASS |
| Force 20 (z) | 3.256543850000000e-02 | 3.256537260000000e-02 | 7.249999999999999e-08 | 6.590000000555873e-08 | PASS |
| Force 30 (x) | 2.618820360000000e-02 | 2.618820200000000e-02 | 1.980000000000000e-08 | 1.600000000545609e-09 | PASS |
| Force 30 (y) | -5.632206750000000e-03 | -5.632202260000000e-03 | 8.830000000000000e-09 | -4.490000000273442e-09 | PASS |
| Force 30 (z) | 1.829663480000000e-01 | 1.829664000000000e-01 | 9.150000000000000e-07 | -5.200000000038507e-08 | PASS |
| Force 40 (x) | -9.578079800000000e-02 | -9.578045530000001e-02 | 4.180000000000000e-07 | -3.426999999889269e-07 | PASS |
| Force 40 (y) | -1.315945760000000e-03 | -1.315932070000000e-03 | 3.310000000000000e-08 | -1.369000000015809e-08 | PASS |
| Force 40 (z) | -1.090915470000000e-01 | -1.090916600000000e-01 | 1.400000000000000e-07 | 1.129999999960329e-07 | PASS |
| Force 50 (x) | -3.454548350000000e-03 | -3.454551000000000e-03 | 1.730000000000000e-08 | 2.650000000253144e-09 | PASS |
| Force 50 (y) | -2.522680300000000e-03 | -2.522675920000000e-03 | 9.060000000000000e-09 | -4.379999999845618e-09 | PASS |
| Force 50 (z) | 6.501820740000000e-02 | 6.501817530000001e-02 | 4.770000000000000e-08 | 3.209999999143065e-08 | PASS |
| Force 60 (x) | -1.205639830000000e-01 | -1.205639990000000e-01 | 3.470000000000000e-08 | 1.600000000545609e-08 | PASS |
| Force 60 (y) | -7.290883110000000e-04 | -7.290842500000000e-04 | 1.020000000000000e-08 | -4.060999999927657e-09 | PASS |
| Force 60 (z) | 5.926534840000000e-02 | 5.926532700000001e-02 | 4.020000000000000e-08 | 2.139999999428710e-08 | PASS |