AMBER Archive (2002)

Subject: MPI sander

From: Uwe Richter (uwe_at_fmp-berlin.de)
Date: Thu Feb 21 2002 - 07:13:52 CST

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,

Uwe