[Dock-fans] parallel amber problem

Osmany Guirola osmany_guirola at yahoo.com
Thu May 31 12:54:09 PDT 2007


Hi 

I am having problems trying to use amber score in parallel. i am doing a test with a mol2 file with 2 ligands.
i can run the amber score in 1 cpu without problem with the command
#dock6 -i amber.in
then i did this
#mpiexec -n 3 dock6.mpi -i amber.in -o amber.out

and got the folowing error

Initializing MPI Routines...
Initializing MPI Routines...
Initializing MPI Routines...
getpdb: can't open file 0.amber.pdb
getpdb: can't open file 0.amber.pdb
rank 1 in job 13  ibm30138g_46983   caused collective abort of all ranks
  exit status of rank 1: return code 1

where is the problem? 
*i do a parallel test with grid score and works perfectly..the problem is with amber score

Thanks

Osmany






       
____________________________________________________________________________________
Take the Internet to Go: Yahoo!Go puts the Internet in your pocket: mail, news, photos & more. 
http://mobile.yahoo.com/go?refer=1GNXIC
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://blur.compbio.ucsf.edu/pipermail/dock-fans/attachments/20070531/cf6da308/attachment-0001.html


More information about the Dock-fans mailing list