AMBER Archive (2006)

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

From: Chengwen Chen (chenchengwen_at_gmail.com)
Date: Thu Jun 22 2006 - 02:25:11 CDT

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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