thank you all for the suggestions.
Indeed I used the wrong mpif90
and my sequence of commands was wrong.
The following finally worked to get the parallel amber
# to get the right mpif90
set path = ( /usr/local/chem/amber/amber11/AmberTools/bin/ $path )
rehash
which mpif90
pwd
cd ../../src
make clean
cd ../AmberTools/src/
make clean
./configure -mpi intel
cd ../..
./AT15_Amber11.py
cd src
make parallel
best regards
mathy
On Thu, Sep 22, 2011 at 8:05 PM, Ross Walker <ross.rosswalker.co.uk> wrote:
> Hi Matheus
>
> > mpif90 is taken from /usr/local/bin which i compiled first using the
> > intel
> > compilers.
>
> You should use the mpif90 that the OpenMPI installation you ran as part of
> the install below created.
>
> > cd $AMBERHOME/ambertools/src
> > ./configure -nopython -mpi intel
> >
> > cd $AMBERHOME/src
> > make parallel
>
> You need to do a couple of things here before building parallel. Firstly I
> would always do a 'make clean' in $AMBERHOME/src and
> $AMBERHOME/AmberTools/src
>
> You also need to run the $AMBERHOME/AT15_Amber.py script after EVERY run of
> configure. So you process should be:
>
> cd $AMBERHOME/src
> make clean
> cd ../AmberTools/src
> make clean
> ./configure -mpi intel (- no python if you want)
> cd ../../
> ./AT15_Amber.py
> cd src
> make parallel
>
> All the best
> Ross
>
>
> /\
> \/
> |\oss Walker
>
> ---------------------------------------------------------
> | Assistant Research Professor |
> | San Diego Supercomputer Center |
> | Adjunct Assistant Professor |
> | Dept. of Chemistry and Biochemistry |
> | University of California San Diego |
> | NVIDIA Fellow |
> | http://www.rosswalker.co.uk | http://www.wmd-lab.org/ |
> | Tel: +1 858 822 0854 | EMail:- ross.rosswalker.co.uk |
> ---------------------------------------------------------
>
> Note: Electronic Mail is not secure, has no guarantee of delivery, may not
> be read every day, and should not be used for urgent or sensitive issues.
>
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>
>
>
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Received on Fri Sep 23 2011 - 02:00:02 PDT
