[Dock-fans] Errors in running DOCK6 MPI

Thanh Le thanh.q.le at sjsu.edu
Tue Jun 14 14:00:47 PDT 2016


I forgot to mention one thing, this error can only be seen while using DOCK6 MPI fix.in; regular dock6 flx.in does give the desired numbers.
Thanh Le
> On Jun 14, 2016, at 1:53 PM, Thanh Le <thanh.q.le at sjsu.edu> wrote:
> 
> 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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