AW: Problem running REMD simulation

From: Norman Geist (
Date: Tue Aug 25 2015 - 03:50:15 CDT



I only have experience with the self-compiled mpi builds which were required in earlier versions of namd to enable replicas. If I understood the current development there are precompiled builds of namd now, that support +replica, too. I guess they have „multicopy“ in its name.



Norman Geist


Von: [] Im Auftrag von Nicholus Bhattacharjee
Gesendet: Dienstag, 25. August 2015 10:02
Betreff: namd-l: Problem running REMD simulation



I am reposting the query as I have not got any reply.


I am trying to run REMD simulation using NAMD. I am following the suggestions given in

I did the following

example$ mkdir output
example$ cd output
output$ mkdir 0 1 2 3 4 5 6 7
output$ cd ..
example$ mpirun /usr/local/NAMD_2.9_Linux-x86_64-multicore/namd2 +replicas 8 job0.conf +stdout output/%d/job0.%d.log

I got the error message
FATAL ERROR: Unknown command-line option +replicas
------------- Processor 0 Exiting: Called CmiAbort ------------
Reason: FATAL ERROR: Unknown command-line option +replicas

Charm++ fatal error:
FATAL ERROR: Unknown command-line option +replicas

The second part of the question is about running REMD using AMBER topology file.

For running normal simulation we change in the configuration file

"structure XXX.psf" by

amber yes


Now in REMD configuration file what we change for the following line

set psf_file "XXX.psf"

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