> I added the -crayxt5 to do that early on in the build process -- this makes
> sure that NetCDF and pnetcdf (and every other package for whom Amber's
> configure calls *their* configure) are built with the appropriate compiler
> wrappers. Changing those wrappers after-the-fact causes those packages to
> get installed with the raw compilers.
Yes, that works, but the config* still have pgif90, pgicc...
> Hmm... I don't see this behavior. Can you edit
> $AMBERHOME/AmberTools/src/mmpbsa_py/setup.sh line 102 ($pythonexe -c "from
> MMPBSA_mods import *" > /dev/null 2>&1) and take out the stdout/stderr
> redirection and tell me what you get when you just run that script?
% ./setup.sh
Using system python
Traceback (most recent call last):
File "<string>", line 1, in ?
File "MMPBSA_mods/alamdcrd.py", line 31, in ?
from chemistry.amber.readparm import amberParm
ImportError: No module named chemistry.amber.readparm
Error importing MMPBSA python modules! MMPBSA.py will not work.
Which is odd since before it didn't find this. Ah, it is the redirection
itself probably mixed with tcsh. If you leave this redirection out, it
works...
i.e. maybe permanently change:
$pythonexe -c "from MMPBSA_mods import *" > /dev/null 2>&1
to
$pythonexe -c "from MMPBSA_mods import *"
--tom
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Received on Thu Apr 07 2011 - 15:30:02 PDT
