Restart MD

[Sandeep Kumar Reddy]

Dear all,
     I have a problem in restarting an MD run in which a bond is restrained
using an harmonic potential. For convenience, i am using a simple system
which describes the problem that i have.

Please find the enclosed files.  One (run-20steps.tar.gz) is run for 20
steps.  And the other (run-10steps.tar.gz) is run for 10 steps intially,
and later, it is ran for 10 steps by making restart option active.

Comparing COLVAR files in both of them (run-20steps & run-10steps/restart)
,  these two are not same.

They show differences from 11th step onwards.  Following is the differences
between two files.

*run-20steps *

         0.0      5.66918      0.00000      0.00000      0.00000
0.00000
         0.5      5.66873      0.00000      0.00000      0.00000
0.00000
         1.0      5.67069      0.00000      0.00000      0.00000
0.00000
         1.5      5.67606      0.00000      0.00000      0.00000
0.00000
         2.0      5.68504      0.00000      0.00000      0.00000
0.00000
         2.5      5.69723      0.00000      0.00000      0.00000
0.00000
         3.0      5.71350      0.00000      0.00000      0.00000
0.00000
         3.5      5.73302      0.00000      0.00000      0.00000
0.00000
         4.0      5.75500      0.00000      0.00000      0.00000
0.00000
         4.5      5.78081      0.00000      0.00000      0.00000
0.00000
         5.0      5.80860      0.00000      0.00000      0.00000
0.00000
         5.5      5.83979      0.00000      0.00000      0.00000
0.00000
         6.0      5.87412      0.00000      0.00000      0.00000
0.00000
         6.5      5.91052      0.00000      0.00000      0.00000
0.00000
         7.0      5.95146      0.00000      0.00000      0.00000
0.00000
         7.5      5.99398      0.00000      0.00000      0.00000
0.00000
         8.0      6.03912      0.00000      0.00000      0.00000
0.00000
         8.5      6.08574      0.00000      0.00000      0.00000
0.00000
         9.0      6.13265      0.00000      0.00000      0.00000
0.00000
         9.5      6.18166      0.00000      0.00000      0.00000
0.00000
        10.0      6.23256      0.00000      0.00000      0.00000
0.00000

*run-10steps/restart :*


         0.0      5.66918      0.00000      0.00000      0.00000
0.00000
         0.5      5.66873      0.00000      0.00000      0.00000
0.00000
         1.0      5.67069      0.00000      0.00000      0.00000
0.00000
         1.5      5.67606      0.00000      0.00000      0.00000
0.00000
         2.0      5.68504      0.00000      0.00000      0.00000
0.00000
         2.5      5.69723      0.00000      0.00000      0.00000
0.00000
         3.0      5.71350      0.00000      0.00000      0.00000
0.00000
         3.5      5.73302      0.00000      0.00000      0.00000
0.00000
         4.0      5.75500      0.00000      0.00000      0.00000
0.00000
         4.5      5.78081      0.00000      0.00000      0.00000
0.00000
         5.0      5.80860      0.00000      0.00000      0.00000
0.00000
         5.0      5.80860      0.00000      0.00000      0.00000
0.00000
         5.5      5.83553      0.00000      0.00000      0.00000
0.00000
         6.0      5.86568      0.00000      0.00000      0.00000
0.00000
         6.5      5.89804      0.00000      0.00000      0.00000
0.00000
         7.0      5.93505      0.00000      0.00000      0.00000
0.00000
         7.5      5.97381      0.00000      0.00000      0.00000
0.00000
         8.0      6.01535      0.00000      0.00000      0.00000
0.00000
         8.5      6.05853      0.00000      0.00000      0.00000
0.00000
         9.0      6.10216      0.00000      0.00000      0.00000
0.00000
         9.5      6.14804      0.00000      0.00000      0.00000
0.00000
        10.0      6.19596      0.00000      0.00000      0.00000
0.00000


After restart, both files do not reproduce the same numbers. I expect both
runs should produce similar output. I tried many options, but nothing
helped me.  Please help me in this regard.

Thanks.


Regards,
Sandeep
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