MD after running about 2000 steps, electronic steps cost more time,even longer than 1000s
jumin... at gmail.com
jumin... at gmail.com
Thu Apr 30 04:32:45 UTC 2015
Dear cp2k users and developers,
I run MD at NVT, however, after run about 2000 steps, the job run
slowly and slowly. if I restart the job from the slow step point, the job
can run fast like at start time. anyone have the similar problem?
I attach my input.
mixed_precision : F
----------------------------------- OT
---------------------------------------
Step Update method Time Convergence Total energy
Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 94.8 0.00003762 -1903.1123236014
-1.90E+03
2 OT DIIS 0.15E+00 1387.5 0.00002286 -1903.1127142782
-3.91E-04
3 OT DIIS 0.15E+00 143.4 0.00001048 -1903.1129615906
-2.47E-04
4 OT DIIS 0.15E+00 264.3 0.00000683 -1903.1130262224
-6.46E-05
*** SCF run converged in 4 steps ***
Electronic density on regular grids: -1312.0000002470
-0.0000002470
Core density on regular grids: 1311.9999997705
-0.0000002295
Total charge density on r-space grids: -0.0000004765
Total charge density g-space grids: -0.0000004765
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