[gmx-users] local pressure v4.5 issues

[Amit Choubey]

Dear all,

I installed the git version of local pressure calculation from

http://repo.or.cz/w/gromacs.git/shortlog/refs/heads/release-4-5-localpressure

The I invoked mdrun

mdrun_lp -v -s rerun.tpr -g rerun_log -olp -rerun traj0.gro -localpgrid 0.1

This created a file named "localpressure.dat0". This is a binary file so I
could not look at it directly. I am not sure if there is a tool in the
gromacs to look at it directly.

To look at the data in "localpressure.dat0" I used the planar_av.c code
available in "pressure-tools" folder at

http://md.chem.rug.nl/cgmartini/index.php/3d

When I look at the Pressure tensor averaged over xy plane, some of the
numbers are reasonable but few of them are ridiculously large numbers which
is not expected.

I checked this on two different simulations and I got the same problems. The
simulations had run OK previously.

Could someone help me in figuring our whats going on ?

Amit Choubey
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