AMBER Archive (2006)

Subject: Re: AMBER: problems about compiling a parallel version of AMBER 9

From: Wei Zhang (zweig_at_scripps.edu)
Date: Thu Jun 22 2006 - 11:21:32 CDT

it says "can't find ifort", you may need run some command like "source
/opt/intel_fc_80/bin/ifortvars.csh" first to put ifort in you path.

Chengwen Chen wrote:

> Dear all,
>
> I have succesfully compiled serial version of AMBER 9 on Redhat Linux.
> But when I tried to compile the parallel version, some problems
> aroused, which I think come from Open MPI. Open MPI 1.0.2 was used.
> When I compliled Open MPI, no error message occurred. The messages of
> compiling is attatched below.
> Would you kindly give me some advices? Thank you very much in advance.
>
> Best Wishes,
> Chengwen Chen
>
>
>
>
>
> [root_at_wolf46 tmp]# cd openmpi-1.0.2
> [[root_at_wolf46 openmpi-1.0.2]# mkdir build
> [root_at_wolf46 openmpi-1.0.2]# cd build
> [root_at_wolf46 build]# ../configure --prefix=/usr/local/openmpi
> --enable-mpi-f90
> .............................
> [root_at_wolf46 build]# make all install
> ...............................
>
> [root_at_wolf46 build]# cd /usr/local/amber9/src/
> [root_at_wolf46 src]# export PATH=/opt/intel/fc/9.0/bin:$PATH
> [root_at_wolf46 src]# export MKL_HOME=/opt/intel/mkl721
> [root_at_wolf46 src]# export AMBERHOME=/usr/local/amber9
> [root_at_wolf46 src]# export MPI_HOME=/usr/local/openmpi
> [root_at_wolf46 src]# export PATH=$MPI_HOME/bin:$PATH
> [root_at_wolf46 src]# ./configure -openmpi ifort_ia32
> AMBERHOME is set to /usr/local/amber9
> Setting up Amber configuration file for architecture: ifort_ia32
> Using parallel communications library: openmpi
> MPI_HOME is set to /usr/local/openmpi
> --------------------------------------------------------------------------
> Unfortunately, this installation of Open MPI was not compiled with
> Fortran 90 support. As such, the mpif90 compiler is non-functional.
> --------------------------------------------------------------------------
> MKL_HOME is set to /opt/intel/mkl721/
> Using MKL libraries from /opt/intel/mkl721//lib/32
>
> The configuration file, config.h, was successfully created.
>
> [root_at_wolf46 src]# make parallel
> Starting installation of Amber9 (parallel) at Thu Jun 22 14:56:50 HKT
> 2006.
> cd sander; make parallel
> make[1]: Entering directory `/usr/local/amber9/src/sander'
> ./checkparconf
> cpp -traditional -I/usr/local/openmpi/include -P -DMPI -DMKL
> evb_vars.f > _evb_vars.f
> ifort -c -w95 -mp1 -O0 -FR -o evb_vars.o _evb_vars.f
> make[1]: ifort: Command not found
> make[1]: *** [evb_vars.o] Error 127
> make[1]: Leaving directory `/usr/local/amber9/src/sander'
> make: *** [parallel] Error 2
>
>

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