Dear Prof.Case,
You are right, I installed mpich with Intel compiler 9.0 and I am trying to install Amber11 (parallel) using Intel compiler 10.1.015.
So, I re-compiled mpich with the compiler 10.1.015, then installed Amber11.
Everything was fine. I can install as parallel without removing the flags "-axSTPW" and "-ip" from file "config.h".
Thank you very much for your suggestions.
Best Regards,
-Xioling-
> Date: Thu, 16 Jun 2011 08:03:34 -0400
> From: case.biomaps.rutgers.edu
> To: amber.ambermd.org
> Subject: Re: [AMBER] Parallel compilation of AmberTools1.5 failed (2)
>
> On Thu, Jun 16, 2011, Xioling Chuang wrote:
> >
> > % cd $AMBERHOME/AmberTools/src
> > % make clean
> > % ./configure -mpi intel
> >
> > then remove the flags "-axSTPW" and "-ip" from file "config.h"
>
> This, of course, is a conundrum. It won't hurt to do that, but it's unclear
> why the configure script would be adding these flags if they don't work. But
> the mysteries of the Intel compilers (which are a very strong function of
> version number and the phase of the moon) are mostly beyond my understanding.
>
> >
> > % cd $AMBERHOME
> > % ./AT15_Amber11.py
> > % cd $AMBERHOME/src
>
> You should type "make clean" here, before trying to make the parallel version.
>
> > % make parallel
>
> If that doesn't help, make sure that your mpi installation used the same intel
> compiler as you used for the serial compilation. Please report the results of
> the following commands:
>
> ifort --version
> mpif90 -show
> echo $SSE_TYPES
>
> The configure_openmpi script (in $AMBERHOME/AmberTools/src) can be used to
> configure mpi in a way that should work in a wide variety of circumstances.
> If you are using some other MPI installation, you might consider using that
> one.
>
> ...thx...dac
>
>
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Received on Thu Jun 16 2011 - 08:30:03 PDT
