On Mon, Jun 04, 2012, Jonathan Gough wrote:
>
> I compiled mpich2 in the Ambertools directory with no errors (as far as I
> could tell)
Did you use the configure_mpich2 script? What arguments did you give it?
>
> placed the following in .bashrc
>
> source /opt/intel/bin/compilervars.sh intel64
> # User specific aliases and functions
> export AMBERHOME=/share/apps/amber12
> export MKL_HOME=/opt/intel/mkl
> export PATH=$PATH:/opt/intel/bin
> export MPI_HOME=/share/apps/amber12/AmberTools/src
> export PATH=$PATH:/$MPI_HOME/mpich2-1.4.1p1/bin
Your PATH variable should include $AMBERHOME/bin near the beginning. Typing
"which mpicc" should return $AMBERHOME/bin/mpicc.
> the issue is it is using gcc and gfortran (which are installed)
What is "it" that is using gcc?
>
> any insights on how to properly call the proper mpicc and mpif90 in
> AmberTools?
See instructions about the $PATH, above. Also, $MPI_HOME should point to the
same place as $AMBERHOME, not to the subdirectory you have above. (Not sure
that this makes any real difference.)
....dac
>
> p.s. - i tried placing the full path (to mpicc and mpif90) in the config.h,
> which allowed it to compile, but then all the tests failed.
Tests assume that the mpirun that you want is the first one in your $PATH.
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Received on Mon Jun 04 2012 - 12:00:03 PDT
