Hello Santhosh--
> I have written a script for ensemble refinement based on dna_ensembe/ > ensemble.py and gb1_rdc/refine.py. The script is along with the mail below. > > numberOfStructures=1 > ensembleSize=2 # number of ensemble members > When running the simulation, one of the child process stops working and in > the log files I found this line : > barrier: error reading from process 1 > The simulation proceeds with computing only one structure. You specified that only one structure be calculated. The message menas that there wasn't enough work for a second structure (ensemble). You can parallelize over ensemble member by specifying -num_threads 2. Anyway, there should be a pdb written for each ensemble member. best regards-- Charles
-- Charles Schwieters email: [email protected] www: http://schwieters.org/cds phone: (301) 402-4914 PGP key: http://schwieters.org/cds/pgp.txt
pgpLha2WPsQN9.pgp
Description: PGP signature
_______________________________________________ Xplor-nih mailing list [email protected] http://dcb.cit.nih.gov/mailman/listinfo/xplor-nih
