Subject: A question about CHARMM and T3E!

From: Joe Huang <[email-masked]>
Date: Tue, 12 Dec 2000 11:44:22 -0500

Dear CCLers,
Recently, we got CHARMM(c27b3) from Harvard and tried to compile it in
Cray T3E at NPACI.
I compiled a MPI version successfully with the lib and include files under
the directory /opt/ctl/mpt/mpt in T3E.
But when I tried to run the CHARMM program in parallel, it looked like
it's always running in one CPU mode no matter how many computing nodes I
assign to the program. Can somebody tell me what I should do for this
problem? Thanks!!!

Joe
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 Hung-Chung (Joe) Huang, M.T., M.Sc.
 Department of Biology and Biochemistry
 University of Houston, Houston, TX 77204
 Tel: (713) 743-8389, Fax: (713) 743-8351
 e-mail: [email-masked]
 http://adrik.bchs.uh.edu/~jhuang
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