Fwd: vmd-l: Re: wrapping option in namd

From: Christian Jorgensen (chrisjorg_at_gmail.com)
Date: Mon Jun 23 2014 - 04:59:50 CDT

Dear NAMD users,

I'm trying to call Tclforces using NAMD 2.9 Linux-x86_64-MPI

Charm++> Running on MPI version: 2.2
Charm++> level of thread support used: MPI_THREAD_SINGLE (desired:
Charm++> Running on non-SMP mode
Converse/Charm++ Commit ID: v6.4.0-beta1-0-g5776d21
Charm++> MPI timer is synchronized
CharmLB> Load balancer assumes all CPUs are same.
Charm++> Running on 1 unique compute nodes (512-way SMP).
Charm++> cpu topology info is gathered in 0.384 seconds.

However when I do, I get the error:

TCL: Starting Tcl forces
MPT ERROR: STDOUT or STDERR buffer exhausted.
MPI: Set MPI_UNBUFFERED_STDIO or output no more than about 8192 characters
MPI: between newlines.

/usr/local/bin/logusage: Abnormal termination of process 173056
/usr/local/bin/logusage: Failing command: /opt/sgi/mpt/mpt-2.09/bin/mpirun
-np 64
/usr/local/bin/logusage: Killed
NAMD version 2.9 - All files generated by NAMD are in
/home/columbus/cj10/Equilibration directory
"mineq-02.log" 874L, 37205C

I have run the same calculation successfully with NAMD 2.9
Does anyone know what the problem is with the MPI architecture? I've looked
around on the
list there have been some reports of issues calling the Tcl library, or a
possible MPI library disconnect
with the Tcl library?



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