AMBER Archive (2006)

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

From: Manish Datt (mdatt_at_imtech.res.in)
Date: Wed Jul 26 2006 - 12:54:51 CDT

hi

thanks david and mike for your respective responses.

i tried configuring with ./configure -mpich ifort.
on doing make parallel i am getting following error

######################################
[mdatt_at_n288 src]$ make parallel
Starting installation of Amber8 (parallel) at Wed Jul 26 22:20:23 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 -I/opt/hpmpi//include -P
-I/nfsexportn277/mdatt/amber8//src/inc
lude -DMPI trace.f > _trace.f
ifort -c -w95 -mp1 -ip -O3 -FR -o trace.o _trace.f
cpp -traditional -I/opt/hpmpi//include -P
-I/nfsexportn277/mdatt/amber8//src/inc
lude -DMPI lmod.f > _lmod.f
ifort -c -w95 -mp1 -ip -O3 -FR -o lmod.o _lmod.f
cpp -traditional -I/opt/hpmpi//include -P
-I/nfsexportn277/mdatt/amber8//src/inc
lude -DMPI decomp.f > _decomp.f
ifort -c -w95 -mp1 -O0 -FR -o decomp.o _decomp.f
cpp -traditional -I/opt/hpmpi//include -P
-I/nfsexportn277/mdatt/amber8//src/inc
lude -DMPI icosasurf.f > _icosasurf.f
ifort -c -w95 -mp1 -ip -O3 -FR -o icosasurf.o _icosasurf.f
cpp -traditional -I/opt/hpmpi//include -P
-I/nfsexportn277/mdatt/amber8//src/inc
lude -DMPI egb.f > _egb.f
ifort -c -w95 -mp1 -ip -O3 -FR -o egb.o _egb.f
fortcom: Error: _egb.f, line 645: Cannot open include file 'mpiof.h'
       include 'mpiof.h'
---------------^
compilation aborted for _egb.f (code 1)
make[1]: *** [egb.o] Error 1
make[1]: Leaving directory `/nfsexportn277/mdatt/amber8/src/sander'
make: *** [parallel] Error 2
########################################

again the nature of problem has not changed since the file mpiof.h is
there in the folder /opt/hpmpi/include/ which is there in the path. also
the variable $MPICH_HOME was set to /opt/hpmpi/ before making
configuration file.

kindly help me to get out of this.

regards,

Manish Datt
Research Scholar
Bioinformatics Centre
Institute of Microbial Technology
Sector 39A, Chandigarh-160036
India.

On Wed, 26 Jul 2006, David A. Case wrote:

> 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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