AMBER Archive (2005)

Subject: AMBER: Solution for those who have mpich problem while building the parallel version of AMBER 8

From: Ilyas Yildirim (yildirim_at_pas.rochester.edu)
Date: Tue Aug 16 2005 - 20:40:11 CDT


Dear All,

I was using AMBER in serial version. While I was trying to install the
parallel version I had a lot of problem. My comp. is a linux box (SUSE
9.1) with a p4 CPU. I followed almost the same procedure described in

   http://amber.scripps.edu/cluster_info/#compile_a8

Basically, I uninstalled the MPICH libraries using YAST. Then, I
downloaded the new mpich libraries from MPICH Official webpage at

   http://www-unix.mcs.anl.gov/mpi/mpich/

I installed mpich libraries following the procedure described in the first
link. But it misses one simple thing.

export CC=gcc
export FC=ifort
./configure --prefix=/usr/local/mpich-1.2.5.2_gcc -cc=$CC -fc=$FC
make
make install

(I had the gcc and ifort compilers. So, change them to the compilers u are
using) Then compile the serial version first. And then compile the
parallel version. I finally compiled the parallel version, namely. Just
for those who have/will have similar problems I had while installing the
parallel version of AMBER.

Best,

-- 
  Ilyas Yildirim
  ---------------------------------------------------------------
  - Department of Chemisty       -				-
  - University of Rochester      -				-
  - Hutchison Hall, # B10        -				-
  - Rochester, NY 14627-0216     - Ph.:(585) 275 67 66 (Office)	-
  - http://www.pas.rochester.edu/~yildirim/			-
  ---------------------------------------------------------------

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