AMBER Archive (2006)

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

From: michael crowley (crowley_at_scripps.edu)
Date: Wed Jul 26 2006 - 09:42:19 CDT

Dear Manish,
Try

configure -mpich ifort

making sure your MPICH_HOME is set before running the configure.

Mike

Manish Datt wrote:
> hello everybody
>
> 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. now on doing
> make parallel i`m getting following error
>
> #######################################
> [mdatt_at_n288 src]$ make parallel
> Starting installation of Amber8 (parallel) at Wed Jul 26 15:12:51 IST
> 2006.
> mkdir ../exe
> mkdir: cannot create directory `../exe': File exists
> make: [parallel] Error 1 (ignored)
> cd sander; make parallel
> make[1]: Entering directory `/nfsexportn277/mdatt/amber8/src/sander'
> cpp -traditional -P -I/nfsexportn277/mdatt/amber8//src/include -DMPI
> trace.f > _trace.f
> ifort -c -w95 -mp1 -ip -O3 -FR -o trace.o _trace.f
> cpp -traditional -P -I/nfsexportn277/mdatt/amber8//src/include -DMPI
> lmod.f > _lmod.f
> ifort -c -w95 -mp1 -ip -O3 -FR -o lmod.o _lmod.f
> cpp -traditional -P -I/nfsexportn277/mdatt/amber8//src/include -DMPI
> decomp.f > _decomp.f
> ifort -c -w95 -mp1 -O0 -FR -o decomp.o _decomp.f
> cpp -traditional -P -I/nfsexportn277/mdatt/amber8//src/include -DMPI
> icosasurf.f > _icosasurf.f
> 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
> make[1]: *** [egb.o] Error 1
> make[1]: Leaving directory `/nfsexportn277/mdatt/amber8/src/sander'
> make: *** [parallel] Error 2
> ###################################
>
> 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/.
>
> i`m totally clueless on how to make it run.
> any help would be greatly appreciated.
>
> regards,
>
> Manish Datt
> Research Scholar
> Bioinformatics Centre
> Institute of Microbial Technology
> Sector 39A, Chandigarh-160036
> India.
>
>
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