From: Axel Kohlmeyer (akohlmey_at_cmm.chem.upenn.edu)
Date: Thu Jun 04 2009 - 09:03:24 CDT
On Thu, 2009-06-04 at 10:40 +0200, Benjamin Bouvier wrote:
> Hi all,
> I've just compiled 2.7beta1 with CUDA support, tried to run a test
> simulation, got 'found xx exclusions but expected yy' errors, and found
> out that 2.7beta1 does not fully support exclusions.
> Has that changed in CVS? If not, any ETA?
yes. it is not perfect, though. from the cvs log:
2009-05-22 04:45 jim
* src/: ComputeNonbondedBase.h, ComputeNonbondedBase2.h,
CUDA-enabled NAMD now works with PME, but not multiple
2009-05-19 01:10 jim
* src/: ComputeMap.h, ComputeMgr.C, ComputeNonbondedBase.h,
LdbCoordinator.C, Molecule.h, WorkDistrib.C, WorkDistrib.ci,
Implement modified 1-4 exclusions for CUDA. Only works for
and pressure is still not reported correctly for CUDA
-- ======================================================================= Axel Kohlmeyer akohlmey_at_cmm.chem.upenn.edu http://www.cmm.upenn.edu Center for Molecular Modeling -- University of Pennsylvania Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323 tel: 1-215-898-1582, fax: 1-215-573-6233, office-tel: 1-215-898-5425 ======================================================================= If you make something idiot-proof, the universe creates a better idiot.
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