Input 10-vdw_d3_dna.02-gs_d3.inp
Commits >
Commit e09e54217c6ccfa05cd54e62fc481dbeeea35df8 >
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 | -3.028060264100000e+02 | -3.028060178000000e+02 | 1.150000000000000e-05 | -8.610000008957286e-06 | PASS |
| Ion-ion energy | 9.235785409000000e+01 | 9.235785409000000e+01 | 4.620000000000000e-07 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -8.567960377000000e+01 | -8.567960110499999e+01 | 3.240000000000000e-06 | -2.665000010892982e-06 | PASS |
| Hartree energy | 3.356149998800000e+02 | 3.356149938300000e+02 | 8.410000000000001e-06 | 6.050000024515612e-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 | 1.740758257500000e+02 | 1.740758280600000e+02 | 2.570000000000000e-06 | -2.309999985072864e-06 | PASS |
| External energy | -8.194568847000000e+02 | -8.194568794900000e+02 | 7.830000000000000e-06 | -5.210000040278828e-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) | 3.639100010000000e-01 | 3.639100000000000e-01 | 1.820000000000000e-04 | 9.999999717180685e-10 | PASS |
| Force 10 (y) | 6.779848620000000e-03 | 6.779695800000000e-03 | 1.880000000000000e-07 | 1.528199999999841e-07 | PASS |
| Force 10 (z) | 1.080074110000000e-01 | 1.080080500000000e-01 | 7.550000000000000e-07 | -6.389999999967255e-07 | PASS |
| Force 20 (x) | -7.091203710000000e-03 | -7.091318820000000e-03 | 1.600000000000000e-07 | 1.151100000006122e-07 | PASS |
| Force 20 (y) | -1.064247750000000e-02 | -1.064245620000000e-02 | 2.550000000000000e-08 | -2.129999999989085e-08 | PASS |
| Force 20 (z) | 3.256543870000000e-02 | 3.256537260000000e-02 | 7.249999999999999e-08 | 6.610000000129013e-08 | PASS |
| Force 30 (x) | 2.618820920000000e-02 | 2.618820200000000e-02 | 1.980000000000000e-08 | 7.199999998985795e-09 | PASS |
| Force 30 (y) | -5.632210040000000e-03 | -5.632202260000000e-03 | 8.830000000000000e-09 | -7.780000000137677e-09 | PASS |
| Force 30 (z) | 1.829663590000000e-01 | 1.829664000000000e-01 | 9.150000000000000e-07 | -4.100000000617499e-08 | PASS |
| Force 40 (x) | -9.578083200000000e-02 | -9.578045530000001e-02 | 4.180000000000000e-07 | -3.766999999849086e-07 | PASS |
| Force 40 (y) | -1.315961310000000e-03 | -1.315932070000000e-03 | 3.310000000000000e-08 | -2.924000000025656e-08 | PASS |
| Force 40 (z) | -1.090915390000000e-01 | -1.090916600000000e-01 | 1.400000000000000e-07 | 1.209999999918221e-07 | PASS |
| Force 50 (x) | -3.454539130000000e-03 | -3.454551000000000e-03 | 1.730000000000000e-08 | 1.187000000027472e-08 | PASS |
| Force 50 (y) | -2.522684230000000e-03 | -2.522675920000000e-03 | 9.060000000000000e-09 | -8.309999999754625e-09 | PASS |
| Force 50 (z) | 6.501821689999999e-02 | 6.501817530000001e-02 | 4.770000000000000e-08 | 4.159999998643027e-08 | PASS |
| Force 60 (x) | -1.205639690000000e-01 | -1.205639990000000e-01 | 3.470000000000000e-08 | 2.999999999808711e-08 | PASS |
| Force 60 (y) | -7.290932600000000e-04 | -7.290842500000000e-04 | 1.020000000000000e-08 | -9.009999999993329e-09 | PASS |
| Force 60 (z) | 5.926535860000000e-02 | 5.926532700000001e-02 | 4.020000000000000e-08 | 3.159999999169383e-08 | PASS |