AMBER Archive (2008)

Subject: RE: AMBER: AMBER9 installation problen with open mpi

From: Ross Walker (ross_at_rosswalker.co.uk)
Date: Wed Sep 03 2008 - 10:35:43 CDT

Hi Saurabh,

 

This looks to me like you did not build a fortran version of openMPI, just the c and c++ version since the fortran header files are missing. What is the contents of opt/openmpi/1.2.6/intel_10.1/tcp/64/bin/include?

 

Also check that:

 

which mpif90

 

returns the correct mpif90 executable. Then try

 

mpif90 -show

 

to make sure it returns the correct compiler and paths.

 

As a 'hack' you could also try editing your config.h file and changing all occurances of ifort to mpif90 and see if this helps. Please don't confuse the steps above though with this 'hack' so that it is clear in subsequent messages what steps you took.

 

All the best

Ross

 

From: owner-amber_at_scripps.edu [mailto:owner-amber_at_scripps.edu] On Behalf Of saurabh agrawal
Sent: Wednesday, September 03, 2008 7:56 AM
To: amber_at_scripps.edu
Subject: Re: AMBER: AMBER9 installation problen with open mpi

 

Hi,

I have added the path for MPI_HOME and after doing that I got another error as follows:

_________________________________________________________________________
[saurabh_at_mg01 src]$ make parallel
Starting installation of Amber9 (parallel) at Wed Sep 3 15:27:31 IST 2008.
cd sander; make parallel
make[1]: Entering directory `/gpfs/home/saurabh/amber9/src/sander'
./checkparconf
cpp -traditional -I/opt/openmpi/1.2.6/intel_10.1/tcp/64/bin/include -P -DMPI evb_init.f > _evb_init.f
ifort -c -w95 -mp1 -O0 -FR -o evb_init.o _evb_init.f
fortcom: Error: _evb_init.f, line 171: Cannot open include file 'mpif-common.h'
      include 'mpif-common.h'
--------------^
fortcom: Error: _evb_init.f, line 321: This name does not have a type, and must have an explicit type. [MPI_INTEGER]
   call mpi_bcast ( ndim, 1, MPI_INTEGER, 0, commworld, ierr )
-----------------------------^
fortcom: Error: _evb_init.f, line 361: This name does not have a type, and must have an explicit type. [MPI_DOUBLE_PRECISION]
         call mpi_bcast ( xdat_dia(n)% q, ndim, MPI_DOUBLE_PRECISION, 0, commworld, ierr )
------------------------------------------------^
fortcom: Error: _evb_init.f, line 366: This name does not have a type, and must have an explicit type. [MPI_CHARACTER]
         call mpi_bcast ( xdat_dia(n)% filename, 512, MPI_CHARACTER, 0, commworld, ierr )
------------------------------------------------------^
compilation aborted for _evb_init.f (code 1)
make[1]: *** [evb_init.o] Error 1
make[1]: Leaving directory `/gpfs/home/saurabh/amber9/src/sander'
make: *** [parallel] Error 2
________________________________________________________________________

Please help me solving this it. Thanking you in advance.

Regards,

Saurabh

--- On Tue, 2/9/08, Vlad Cojocaru <Vlad.Cojocaru_at_eml-r.villa-bosch.de> wrote:

From: Vlad Cojocaru <Vlad.Cojocaru_at_eml-r.villa-bosch.de>
Subject: Re: AMBER: AMBER9 installation problen with open mpi
To: amber_at_scripps.edu
Date: Tuesday, 2 September, 2008, 5:30 PM

Did you set the MPI_HOME variable to point to your installation of openmpi ?

export MPI_HOME=/[path]/[to]/[mpi] (for bash shell)

Also make sure that your mpif90 compiler is in your path

export PATH=$MPI_HOME/bin:$PATH (for bash shell)

vlad

saurabh agrawal wrote:

Dear Amber Users,

I am trying to install AMBER9 on IBM cluster using openmpi. I am getting the following error during installation:
--------------------------------------------------------------------------------------------------------------------------
Starting installation of Amber9 (parallel) at Tue Sep 2 12:24:05 IST 2008.
cd sander; make parallel
make[1]: Entering directory `/gpfs/home/saurabh/amber9/src/sander'
.../checkparconf
cpp -traditional -I/opt/openmpi//include -P -DMPI evb_init.f > _evb_init.f
evb_init.f:18: error: mpif.h: No such file or directory
make[1]: *** [evb_init.o] Error 1
make[1]: Leaving directory `/gpfs/home/saurabh/amber9/src/sander'
make: *** [parallel] Error 2

----------------------------------------------------------------------------------------------------------------------
I appreciate if some one help me in this regard.

Saurabh

 

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EML Research gGmbH

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Fax: ++49-6221-533298

  

e-mail:Vlad.Cojocaru[at]eml-r..villa-bosch.de

  

  http://projects.villa-bosch.de/mcm/people/cojocaru/
 
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