[Dock-fans] Errors in running DOCK6 MPI

Thanh Le thanh.q.le at sjsu.edu
Tue Jun 14 13:53:06 PDT 2016


Hi,
The result I received after running dock6 MPI flx.in seems really off:
########## HA_RMSDs:		-1000.0000
########## HA_RMSDh:		-1000.0000
########## HA_RMSDm:		0.0000
########## Cluster Size:	1
##########    Grid Score:         -246.470337
##########      Grid_vdw:         -111.281166
##########       Grid_es:         -135.189178
##########    Int_energy:           52.528397
I would like to know why I got -1000.0000 for both HA_RMSDs and HA_RMSDm and 0 for HA_RMSDm.
Also, when using dock6 mpi on a cluster (64 cores), the program runs slower than a single core-must be more than 10 times slower.
Please help,
Thanh Le


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