AMBER Archive (2006)

Subject: RE: AMBER: RE: Intel Compiler.

From: Ross Walker (ross_at_rosswalker.co.uk)
Date: Tue May 09 2006 - 12:21:43 CDT

> export TESTsander=/software/amber9/exe/sander.MPI; make
> test.sander.BASIC
> make[1]: Entering directory `/software/amber9/test'
> cd dmp; ./Run.dmp
> mpirun must be used to launch all MPI applications
> ./Run.dmp: Program error
> make[1]: *** [test.sander.BASIC] Error 1
> make[1]: Leaving directory `/software/amber9/test'
> make: *** [test.sander.BASIC.MPI] Error 2

You need to do:

setenv DO_PARALLEL 'mpirun -np 4'

or export if using bash.

Note you may need to subsitute mpirun with whatever your mpi installation
uses to launch mpi progs. You may also need to start up the necessary MPI
daemons e.g. lamboot or mpd.

Check page 9 of the Amber 9 manual.

All the best
Ross

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|\oss Walker

| HPC Consultant and Staff Scientist |
| San Diego Supercomputer Center |
| Tel: +1 858 822 0854 | EMail:- ross_at_rosswalker.co.uk |
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