> Can you check the date of amber11/lib/libfftw3.a? It must be left over from
> the intel compile. When you change compilers, you currently have to do a
> "make uninstall" (not just a "make clean").
>
> 1. Can you see if "make uninstall" solves the problem?
> 2. We should either document this, or change the "make clean" target.
> I rather favor the former: asking people to do a "make uninstall" before
> changing compilers makes sense. Note that most people will actually go
> to a different tree to test different compilers.
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...
I agree with Jason that make clean should be sufficient to fully clean; I
never would have thought to look for a make uninstall feature (especially
when installing for the first time from a release tarball). Or perhaps
make veryclean could be put in to match make uninstall.
OK, on to results: make uninstall, configure pgi, make install works on
kraken. For sander/pmemd compile the mpif90, mpicc need to be replaced
with ftn, cc. Perhaps this -crayxt5 option to configure can do this to
the config.h* files? I did it by hand.
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.
make[1]: *** [install] Error 1
make[1]: Leaving directory `/uufs/chpc.utah.edu/common/home/u0181375/AMBER/git/amber/AmberTools/src/mmpbsa_py'
make: *** [serial] Error 2
Thanks!!!
--tom
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Received on Thu Apr 07 2011 - 15:00:03 PDT
