Input 10-vdw_d3_dna.02-gs_d3.inp

Commits > Commit 68887e7ef149674fa38f143e8d88a44249e6d867 > Run cuda-serial: [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 -3.028060261400000e+02 -3.028060178000000e+02 1.150000000000000e-05 -8.339999965301104e-06 PASS
Ion-ion energy 9.235785409000000e+01 9.235785409000000e+01 4.620000000000000e-07 0.000000000000000e+00 PASS
Eigenvalues sum -8.567960361000000e+01 -8.567960110499999e+01 3.240000000000000e-06 -2.505000011865377e-06 PASS
Hartree energy 3.356149997700000e+02 3.356149938300000e+02 8.410000000000001e-06 5.939999994097889e-06 PASS
Int[n*v_xc] -1.115285506200000e+02 -1.115285506400000e+02 1.430000000000000e-07 2.000000165480742e-08 PASS
Exchange energy -7.459613530999999e+01 -7.459613532500001e+01 1.040000000000000e-07 1.500001189924660e-08 PASS
Correlation energy -1.068481468000000e+01 -1.068481471000000e+01 5.340000000000000e-08 2.999999892949745e-08 PASS
Kinetic energy 1.740758258100000e+02 1.740758280600000e+02 2.570000000000000e-06 -2.249999994319296e-06 PASS
External energy -8.194568846300000e+02 -8.194568794900000e+02 7.830000000000000e-06 -5.139999984749011e-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) 3.639100140000000e-01 3.639100000000000e-01 1.820000000000000e-04 1.399999999263102e-08 PASS
Force 10 (y) 6.779835980000000e-03 6.779695800000000e-03 1.880000000000000e-07 1.401800000001840e-07 PASS
Force 10 (z) 1.080074260000000e-01 1.080080500000000e-01 7.550000000000000e-07 -6.239999999907431e-07 PASS
Force 20 (x) -7.091203270000000e-03 -7.091318820000000e-03 1.600000000000000e-07 1.155500000005888e-07 PASS
Force 20 (y) -1.064247680000000e-02 -1.064245620000000e-02 2.550000000000000e-08 -2.059999999921847e-08 PASS
Force 20 (z) 3.256543840000000e-02 3.256537260000000e-02 7.249999999999999e-08 6.580000000422359e-08 PASS
Force 30 (x) 2.618820780000000e-02 2.618820200000000e-02 1.980000000000000e-08 5.799999997641025e-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) -9.578082870000000e-02 -9.578045530000001e-02 4.180000000000000e-07 -3.733999999894211e-07 PASS
Force 40 (y) -1.315958990000000e-03 -1.315932070000000e-03 3.310000000000000e-08 -2.692000000020268e-08 PASS
Force 40 (z) -1.090915390000000e-01 -1.090916600000000e-01 1.400000000000000e-07 1.209999999918221e-07 PASS
Force 50 (x) -3.454540070000000e-03 -3.454551000000000e-03 1.730000000000000e-08 1.093000000012764e-08 PASS
Force 50 (y) -2.522683860000000e-03 -2.522675920000000e-03 9.060000000000000e-09 -7.939999999932029e-09 PASS
Force 50 (z) 6.501821600000000e-02 6.501817530000001e-02 4.770000000000000e-08 4.069999999523066e-08 PASS
Force 60 (x) -1.205639710000000e-01 -1.205639990000000e-01 3.470000000000000e-08 2.799999999913982e-08 PASS
Force 60 (y) -7.290928060000000e-04 -7.290842500000000e-04 1.020000000000000e-08 -8.555999999964280e-09 PASS
Force 60 (z) 5.926535760000000e-02 5.926532700000001e-02 4.020000000000000e-08 3.059999999222018e-08 PASS
Compare to other inputs