[gmx-users] XT3 porting

[Shawn T. Brown]

Hello, I am trying to port GROMACS 3.3.1 to the CRAY XT3, which is
essentially an Opteron machine with the PGI compilers.  I can get everything
to compile, but when I run mdrun, I am "randomly" getting segmentation
faults.  This seems to happen no matter what input file I use.  It happens
in init_forcerec (line 1001), in add_gbond, and in solvent_check.  Some
times it runs fine.  I am configuring with the following command:

 

./configure --with-fft=fftw3 --disable-nice --enable-mpi
--program-suffix="_xt3" --enable-float --with-external-blas
--with-external-lapack --disable-threads
--prefix=/usr/local/packages/gromacs-3.3.1

 

I am wondering if anyone else has seen these types of problems and knows how
to fix them.  I have tried compiling the code without optimization, to no
avail.

 

Thanks in advance,

Shawn

 

 





Shawn T. Brown



 



Senior Scientific Support Specialist 

Pittsburgh Supercomputing Center
 
<http://maps.yahoo.com/py/maps.py?Pyt=Tmap&addr=Rm+%23369&csz=Pittsburgh%2C+
PA+15213&country=us> Carnegie Mellon University
Pittsburgh Supercomputing Center
Rm #369
Pittsburgh, PA 15213 


 <mailto:stbrown at psc.edu> stbrown at psc.edu 


tel: 

412-268-4635 

 



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