AMBER Archive (2006)

Subject: Re: AMBER: parallel installation of amber8 on HP cluster

From: David A. Case (case_at_scripps.edu)
Date: Wed Jul 26 2006 - 10:00:53 CDT

On Wed, Jul 26, 2006, Manish Datt wrote:
>
> i`m trying to install parallel version of amber8 on HP 288 node XC
> cluster. after installing the serial version and doing make clean. the
> configuration file was made using ./configure -mpi ifort.

The "-mpi" flag is only for "native" mpi, and assumes that all include
files are in places like /usr/include where they will automatically be found.
Locations under /opt are not automatically searched.

> ifort -c -w95 -mp1 -ip -O3 -FR -o icosasurf.o _icosasurf.f
> cpp -traditional -P -I/nfsexportn277/mdatt/amber8//src/include -DMPI
> egb.f > _egb.f
> egb.f:131: mpif.h: No such file or directory
>
> the file mpif.h is there in the folder /opt/hpmpi/include/ which is
> there in the path. also the variable $MPICH_HOME has been defined to
> /opt/hpmpi/.

It sounds like you are using MPICH (?) since you set $MPICH_HOME. If so,
you need to use "-mpich" (not "-mpi") as the flag to configure.

...good luck..dac

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