MPI sander

From: Uwe Richter <>
Date: Thu 21 Feb 2002 14:13:52 +0100 (CET)

Dear Amber users,

I'm trying to get a MPI version of sander (Amber6)
running. I've added '-I/usr/include' (this is where
mpif.h is located) to the MACHINEFLAGS in
Machine.sgi_mpi (for a SGI Origin 2100).
The compilation finishes without problems, but I can't
run a job with the resulting sander executable.
The calculation breaks with

MPI: jupiter: 0x3f16ffff00003fe1: system: Undefined variable.

I'm having trouble with MPI for other programs as well,
e.g. GAMESS and DALTON. Any helping remarks are very
much appreciated,

Received on Thu Feb 21 2002 - 05:13:52 PST
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