On Apr 7, 2011, at 5:48 PM, Thomas Cheatham III <tec3.utah.edu> wrote:
>
> Ah, the problem is likely that the *tar.bz has the memory of previous
> Intel compiles in there; prior to tar'ing it up for release perhaps "make
> uninstall" should likely be run? What I did was simply extract and do
> ./configure followed by make install...
Not true: I always make the tarball from a pristine tree, and,anyway, the "lib" directories are never present in the distribution anyway. in your earlier post, you indicated that you did
more than "simply extract and ./configure ...."
(Do a "tar tfj" on the tarball to double check that libfftw3.a, etc is not present.)
If you are really seeing a reproducible error, we need exact details.
> The at15-05apr11 tarball still has that python issue, as does an
> updated compile out of my at15-with-patches git tree... I did
> make uninstall; make clean; configure intel; make parallel
>
> make[1]: Entering directory `/uufs/chpc.utah.edu/common/home/u0181375/AMBER/git/amber/AmberTools/src/mmpbsa_py'
> /bin/bash setup.sh
> Using system python
> Error importing MMPBSA python modules! MMPBSA.py will not work.
Can you give more details? Did you first configure and compile a serial version? What options did you give at that time? It's not clear why it says "using system python".
...dac
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Received on Thu Apr 07 2011 - 19:30:03 PDT
