AW: NAMD/VMD installation on Linux Clusters with InfiniBand

From: Norman Geist (
Date: Thu May 23 2013 - 01:24:51 CDT

Hello Anilkumar,


Iím afraid you will have to build namd for this special architecture on your
own, thereís no precompiled build. The available builds are incompatible as
they canít use bigendian binary numbers like the IBM uses. But fortunately,
building namd is not that difficult.

You will find the required information on how to do it, at least in some
README files shipped with the namd source. You will not need any special
compilers else than the usual GNU ones. If you are lucky, the IT service,
managing the cluster, will help you. Inform yourself about the infiniband
installation, if not the OFED driver is used or IPoIB is not installed, you
will have to build namd against a separate MPI instead of simply using

Feel free to ask if you get stucked somewhere.


Mit freundlichen GrŁŖen


Norman Geist.


Von: [] Im Auftrag
von Anilkumar Naik
Gesendet: Mittwoch, 22. Mai 2013 18:18
Betreff: namd-l: NAMD/VMD installation on Linux Clusters with InfiniBand


Dear All,


Any binary or RPM for installing NAMD/VMD on below machine? how to check
system configuration for compatible for NAMD/VMD?


Pl help to get installed NAMD. Thanks for help.




LSB Version:

Distributor ID: RedHatEnterpriseServer

Description: Red Hat Enterprise Linux Server release 6.0 (Santiago)

Release: 6.0

Codename: Santiago



Architecture: IBM Power 7

File system: General Parallel File System (GPFS)

Network: Infiniband and Host Bus Adaptor interfaces


Software installed


Operating System - RHEL 6.0 with 2.6.32-220.el6.ppc64 kernel

Job scheduler LoadLeveler 4.1.1

Parallel Operating Environment

IBM compiler suite for ANSI C89, ISO C99 and Fortran 77, 90, 95 and 2003

GCC Compiler

Gaussian 09c.01

TCP Linda







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