From owner-nwchem-users  Wed Sep 10 23:09:25 2003
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Date: Thu, 11 Sep 2003 00:54:15 -0500
From: Ricky Kendall <rickyk@scl.ameslab.gov>
Subject: Re: NWCHEM binaries and MPI
In-reply-to: <E9978DD405A2D611913500047583E37A589889@fle2.fle.fujitsu.com>
To: h.fruchtl@fle.fujitsu.com, nwchem@dresworks.com
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Just using the faster MPI won't help much.  the GA tools need to be
compiled with the faster network as well. 

h.fruchtl@fle.fujitsu.com wrote:

>Yes, you need to compile it differently if you want to use it with MPI. On a
>cluster, there's no real advantage to that (at least in my experience),
>unless you have a fast MPI library that bypasses TCP/IP and/or uses a faster
>network (Myrinet, etc.).
>
>HTH,
>
> Herbert
>-----Original Message-----
>From: nwchem@kressworks.com [mailto:nwchem@kressworks.com] 
>Sent: 10 September 2003 23:22
>To: nwchem-users@emsl.pnl.gov
>Subject: NWCHEM binaries and MPI
>
>I have downloaded and installed the NWCHEM binaries on my 5 node, 10
>processor 
>beowulf cluster running RedHat Linux v 7.3.  I have run the parallel NWCHEM 
>using the associated 'parallel' executable and it works fine over my small 
>cluster.
>
>The documentation indicates that NWCHEM will also run using MPI and the 
>'mpirun' command.  However, when I try
>
>mpirun -np 4 -machinefile machines nwchem test_n2.inp > test.out
>
>I get the following in the output file:
>
>argument  1 = test_n2.inp
> argument  2 = -p4pg
> argument  3 = /s1/PI7818
> argument  4 = -p4wd
> argument  5 = /s1
> 
>...
>
>          Job information
>           ---------------
>
>    hostname      = master.bw01.kressworks.com
>    program       = /s1/nwchem
>    date          = Wed Sep 10 22:11:05 2003
>
>    compiled      = Tue May 20 13:23:02 PDT 2003
>    source        = /home/edo/nwchem-4.5
>    nwchem branch = 4.5
>    input         = water_test.inp
>    prefix        = h2o.
>    data base     = ./h2o.db
>    status        = startup
>    nproc         =    1
>    time left     =     -1s
>
>
>NOTE: the nproc=1, and the -p4pg=/s1/PI7818
>
>So, the PROCGRP is apparently being autogenerated by NWCHEM and is called 
>PI7818.  The -machinefile machines specification (which works just fine with
>
>my other MPI applications) is being ignored.
>
>The contents of PI7818 are:
>
>master.bw01.kressworks.com 0 /s1/nwchem
>n01.bw01.kressworks.com 1 /s1/nwchem
>master.bw01.kressworks.com 1 /s1/nwchem
>n01.bw01.kressworks.com 1 /s1/nwchem
>
>which is consistent with -np 4 but I have NO idea from where NWCHEM is
>getting 
>this info.  nproc should be 4, but it is set to 1.
>
>Do I need to compile NWCHEM on my system to get it to work properly with
>MPI? 
>Where is NWCHEM getting its info for its autogeneration of the PROCGRP file?
>
>How do I get NWCHEM to recognize the -np 4 directive?
>
> The manual is a bit sketchy about the details of running NWCHEM with MPI so
>
>any and all help would be appreciated.
>
>Jim
>  
>
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