system becomes very large when set LangevinPiston on

From: Xiaoqing Wang (namdwxq_at_126.com)
Date: Sun Jul 24 2005 - 22:06:43 CDT

Dear all,

I downloaded "fftw-linux-amd64.tar.gz" and "tcl-linux-amd64.tar.gz" from
http://www.ks.uiuc.edu/Research/namd/libraries/ and plugins for
LINUXAMD64 and "charm-net-linux-amd64.tar.gz" from
http://charm.cs.uiuc.edu/autobuild/bin/ and NAMD_2.5_Source.tar.gz.

I compiled NAMD with
./config tcl fftw plugins Linux-amd64-g++
./make

I download input files from web site :
http://www.ks.uiuc.edu/Research/namd/tutorial/NCSA2002/hands-on/sample/
and run "namd2 equil.namd>equil.log" on AMD64 opteron.

When run equilibrate with langevinPiston on
---------------------------------------------
# equilibrate volume with CAs restrained
langevinPiston on
run 5000
output equil_ca
---------------------------------------------
the systerm becomes very large and disperse.

I compiled many times and run many other examples and found that all of
the systerms become disperse when set "langevinpiston on". I don't know
why the pressure value is incorrect and the pressure control can't work.

Any tips would be greatly appreciated!

Sincerely,
Xiaoqing

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