[MMTK] MMTK on W2k problems

Robin Maytum R.M.Maytum at kent.ac.uk
Mon Jul 7 19:09:20 EDT 2003


I've started trying to get MMTK installed on on of our W2k machines in
the hope of doing some normal mode analysis.

As seems common, installation is not a straight-forward process on
Windows. I've dredged the archives a number of times and have iterated
my way towards something which almost works... 

In the hope of helping out anyone else treading the same path I've been
trying to put together some install notes that will hopefully help guide
others down a successful route - not completed yet as it's yet to work
completely.

So on to my problem - I've got everything installed and it will work as
far as being able to load and display a water molecule (for example).
However as soon as I start trying to load a 'universe' I'm coming up
with a dll error which looks like this :-

>>> from MMTK import *
>>> from MMTK.ForceFields import Amber94ForceField
>>> universe = InfiniteUniverse(Amber94ForceField())

Traceback (most recent call last):
  File "<pyshell#3>", line 1, in ?
    universe = InfiniteUniverse(Amber94ForceField())
  File "c:\python22\Lib\site-packages\MMTK\Universe.py", line 901, in
__init__
    self._createSpec()
  File "c:\python22\Lib\site-packages\MMTK\Universe.py", line 919, in
_createSpec
    from MMTK_universe import InfiniteUniverseSpec
ImportError: DLL load failed: The specified module could not be found.

I'm guessing this has something to do with netcdf.dll ??

On building MMTK using mingw32 there are a very large number of warnings
during the build process, mainly referring to unused variables, things
defined and not used and a set of warnings in lapack like this :-

Src/lapack_subset.c: In function `dlamc2_':
Src/lapack_subset.c:10213: warning: int format, integer arg (arg 2)
Src/lapack_subset.c:10030: warning: unused variable `c__1'
Src/lapack_subset.c: In function `dlascl_':
Src/lapack_subset.c:11834: warning: suggest parentheses around && within
||
Src/lapack_subset.c:11834: warning: suggest parentheses around && within
||
Src/lapack_subset.c:11847: warning: suggest parentheses around && within
||
Src/lapack_subset.c:11850: warning: suggest parentheses around && within
||
Src/lapack_subset.c:11850: warning: suggest parentheses around && within
||

Any help would be greatly appreciated !

Robin

Dr. Robin Maytum, Dept. Bioscienes, University of Kent, Canterbury, UK



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