non-parallel NAMD compilation

From: Xiuping Tao (
Date: Tue Mar 13 2007 - 15:07:47 CDT

Hello Dr. Zheng,

I have a question to consult with you:

While NAMD is good as a parallel code, I need non-parallel NAMD. I
want to wrap
NAMD's main( ) function (renamed as NAMD_main( ) ) and call it from
my main( )
which uses MPI_Init( ) and does the call from its slave processors.
Therefore I want
MPI_Init( ) not used inside NAMD again.

Another reason for doing this is I need to call NAMD_main( ) many
times from any
slave processor. Between the calls I need to do data analysis. If
MPI_Init( ) is used
inside NAMD, I can only call NAMD_main( ) once.

My question is: how to bypass MPI_Init( ) NAMD and compile it on a
Linux amd64

Thank you in advance for your assistance,

Xiuping Tao

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