From: Norman Geist (
Date: Thu Feb 05 2015 - 07:55:53 CST


From: [] On Behalf Of Ma'Mon Hatmal
Sent: Thursday, February 05, 2015 1:32 PM
Subject: namd-l:


Dear All,


Hope this message finds you all well.

I'm trying to set-up namd runs on multi-servers, each server with multi-processors. These servers use MPI system, which can't be used with namd. Any suggestions please?

Why do you think that? You need to understand that MPI is nothing else then a software which transport data across a “standard” network hardware. NAMD which is based on charm++ CAN use its own communication protocol or simply use MPI as well. Therefore you need to compile NAMD yourself, based on an MPI-charm++ build. If you download the source, you will find a notes.txt. You will find that building NAMD in that way is mostly copying commands out of that notes.txt. BUT you can simply use a precompiled “net” binary and use it with a IP based network you have.

Anyway you should give us some more information about the network hardware you are using, so that we can give the best advice.

Norman Geist

Best regards,

Dr. Ma'mon Hatmal

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