source: tests/Fragmentations/Analyzing/heptan/post/plots/energy-forces.all@ 88bb6b

Last change on this file since 88bb6b was 878044, checked in by Frederik Heber <heber@…>, 15 years ago

Added (simple) regression tests for joiner and analyzer for heptan.
  • Property mode set to 100644
File size: 3.6 KB
Line 
1
2Total Energy
3==============
4Time Total
50.000000e+00 -2.712015e+02
6
7
8Total Forces
9===============
10Type No Pos0 Pos1 Pos2 Total0 Total1 Total2
110.000000e+00 0.000000e+00 -7.270000e-07 -1.220059e+00 9.304545e-01 1.300000e-09 1.561156e-03 4.496847e-03
120.000000e+00 1.000000e+00 -7.270000e-07 -1.220059e+00 -8.495455e-01 1.300000e-09 1.561156e-03 -4.496847e-03
130.000000e+00 2.000000e+00 -1.249201e+00 9.219409e-01 9.304545e-01 6.780270e-05 -1.596800e-03 4.463730e-03
140.000000e+00 3.000000e+00 -1.249201e+00 9.219409e-01 -8.495455e-01 6.780270e-05 -1.596800e-03 -4.463730e-03
150.000000e+00 4.000000e+00 1.249199e+00 9.219409e-01 -8.495455e-01 -6.778920e-05 -1.596813e-03 -4.463725e-03
160.000000e+00 5.000000e+00 1.249199e+00 9.219409e-01 9.304545e-01 -6.778920e-05 -1.596813e-03 4.463725e-03
170.000000e+00 6.000000e+00 -2.498501e+00 -1.220059e+00 -8.495455e-01 -2.768667e-04 1.931697e-03 -4.338847e-03
180.000000e+00 7.000000e+00 -2.498501e+00 -1.220059e+00 9.304545e-01 -2.768667e-04 1.931697e-03 4.338847e-03
190.000000e+00 8.000000e+00 2.498499e+00 -1.220059e+00 9.304545e-01 2.768536e-04 1.931698e-03 4.338824e-03
200.000000e+00 9.000000e+00 2.498499e+00 -1.220059e+00 -8.495455e-01 2.768536e-04 1.931698e-03 -4.338824e-03
210.000000e+00 1.000000e+01 -4.637701e+00 -3.367591e-01 4.045455e-02 4.608382e-04 -6.908445e-03 0.000000e+00
220.000000e+00 1.100000e+01 -3.747701e+00 9.219409e-01 9.304545e-01 3.809011e-03 6.760498e-04 4.764044e-03
230.000000e+00 1.200000e+01 -3.747701e+00 9.219409e-01 -8.495455e-01 3.809011e-03 6.760498e-04 -4.764044e-03
240.000000e+00 1.300000e+01 4.637703e+00 -3.367591e-01 4.045455e-02 -4.606365e-04 -6.908212e-03 0.000000e+00
250.000000e+00 1.400000e+01 3.747703e+00 9.219409e-01 -8.495455e-01 -3.808998e-03 6.760474e-04 -4.764022e-03
260.000000e+00 1.500000e+01 3.747703e+00 9.219409e-01 9.304545e-01 -3.808998e-03 6.760474e-04 4.764022e-03
271.000000e+00 0.000000e+00 -7.270000e-07 -5.907591e-01 4.045455e-02 -3.640000e-08 -1.031192e-02 0.000000e+00
281.000000e+00 1.000000e+00 -1.249201e+00 2.926409e-01 4.045455e-02 7.378399e-04 1.014099e-02 -0.000000e+00
291.000000e+00 2.000000e+00 1.249199e+00 2.926409e-01 4.045455e-02 -7.381565e-04 1.014078e-02 0.000000e+00
301.000000e+00 3.000000e+00 -2.498501e+00 -5.907591e-01 4.045455e-02 6.907600e-03 -5.962070e-03 -0.000000e+00
311.000000e+00 4.000000e+00 2.498499e+00 -5.907591e-01 4.045455e-02 -6.909734e-03 -5.963019e-03 -0.000000e+00
321.000000e+00 5.000000e+00 -3.747701e+00 2.926409e-01 4.045455e-02 8.283294e-03 4.302446e-03 0.000000e+00
331.000000e+00 6.000000e+00 3.747703e+00 2.926409e-01 4.045455e-02 -8.281037e-03 4.303371e-03 -0.000000e+00
34
35
36Total Times
37===============
38Types mpqc calc compute gradient nuc rep one electron gradient overlap gradient two electron gradient contribution start thread stop thread setup vector density evals extrap fock accum aogmat start thread stop thread init pmax local data setup sum
391.237000e+01 1.234000e+01 5.800000e+00 0.000000e+00 2.500000e-01 2.000000e-02 5.520000e+00 5.420000e+00 5.420000e+00 0.000000e+00 1.000000e-01 6.550000e+00 0.000000e+00 2.000000e-02 1.000000e-02 6.420000e+00 0.000000e+00 6.420000e+00 6.420000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
401.257000e+01 1.255000e+01 5.830000e+00 0.000000e+00 2.500000e-01 2.000000e-02 5.560000e+00 5.440000e+00 5.440000e+00 0.000000e+00 1.200000e-01 6.710000e+00 0.000000e+00 2.000000e-02 1.000000e-02 6.570000e+00 0.000000e+00 6.560000e+00 6.560000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
41
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