constrained MD -- Energy jumps

Sandeep Kumar Reddy kuma... at gmail.com
Mon Sep 2 11:58:14 CEST 2013


Dear all,
               During the molecular dynamics run, I observed jumps in the
conserved quantity whenever i restart the job.

 18            9.000000         0.003291412       346.448187872
-34.398876828       -34.394891510         3.902900000
        19            9.500000         0.002977828       313.440816462
  -34.398567684       -34.394883067         3.900500000
        20           10.000000         0.002523418       265.610475339
  -34.398112098       -34.394870566         3.893700000

*restarted*:

        21           10.500000         0.002127386       111.962452875
  -34.398151902       -34.395067307         7.674900000
        22           11.000000         0.001942794       102.247529722
  -34.397973939       -34.395065725         3.917000000

I tried switching off/on  restart_constraint, but it didn't help much. I
have enclosed test files for your close inspection.

*Part of the input file:*
*
*

&MOTION
  &MD
    ENSEMBLE NVT
    STEPS 10
    TIMESTEP 0.5

    &THERMOSTAT
      &NOSE
        LENGTH 3
        YOSHIDA 3
        TIMECON 100.0
        MTS 2
      &END NOSE
    &END THERMOSTAT

  TEMPERATURE 300.0


  &END MD

  &CONSTRAINT
    &FIXED_ATOMS
    LIST 1  2
    &END FIXED_ATOMS
  &END CONSTRAINT

&END MOTION

-----

I have tried few things, but none of them helped me. Can you please suggest
me what should i do to solve this problem.


Thanks.

Regards,
Sandeep
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