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 - 05:30:04 PDT
