Ross, the instalation of the sander, sander.MPI, pmemd, pmemd.MPI and
pmemd.cuda are all ok.
The output of "which mpif90" is:
/usr/bin/mpif90
The output of "echo $MPI_HOME" is:
/home/aquevedo/Programas/Amber12/amber12/AmberTools/src/mpich2-1.4.1p1/src/env/mpif90
should mpif90 be called from the $MPI_HOME?
thank you very much for the support,
best regards,
Alfredo
Hi Alfredo,
> Good morning. I am trying to compile pmemd.cuda.MPI from Amber12 but I
> am getting the error listed below. I followed a previous thread to
> tackle the problem (http://archive.ambermd.org/201203/0446.html) but I
> was not able to make things work. I understand that the problem lies in
> that the compiler does not knows were to look for mpi.h.
> After typing: find -name mpi.h I get the following output:
>
> ./AmberTools/src/mpich2-1.4.1p1/src/include/mpi.h
> ./AmberTools/src/openmpi-1.5.5/ompi/include/mpi.h
> ./include/mpi.h
I am assuming you have installed the parallel version of the CPU code,
sander.MPI and pmemd.MPI without issue. If not make sure you can compile
these first.
Can you do:
which mpif90
echo $MPI_HOME
I suspect your MPI files (the library and include files) are installed in
non standard places, or alternatively your MPI_HOME is set wrong.
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.
--
************************************************************************
Dr. Mario Alfredo Quevedo.-
Departamento de Farmacia.-
Facultad de Ciencias Químicas.-
Universidad Nacional Córdoba.-
5000 Córdoba, Argentina
TE: 54351 4334163 Ext: 106
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Fri Apr 13 2012 - 12:30:02 PDT
