[gmx-developers] VsiteN in parallel problem

David van der Spoel spoel at xray.bmc.uu.se
Mon Aug 18 17:23:47 CEST 2014


I'm working on a branch where I have one vsiteN per amino acid in my 
protein, and all vsites interact with each other. When running mdrun 
using OpenMP the vsite positions do not get created on all threads, 
despite listing the interaction type as a bonded type in ifunc.c. Before 
diving into domain decomposition code I wonder whether there may be a 
quick workaround?

David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205.
spoel at xray.bmc.uu.se    http://folding.bmc.uu.se

More information about the gromacs.org_gmx-developers mailing list