I'm trying to compile rosetta3.1 from source with options:
[...]#python scons.py bin mode=release extras=mpi
My task is to use RosettaDock3.1 to generate 4000 decoys of each one case in docking benchmark 2.0 and the number of the processors in amd cluster is more than 64. The scheme is that each time when I qsub a job, it can be partitioned into ten parts with each part returned with 400 decoys. The option -out::prefix is added in each part to distinguish the decoy for the reason which processor produces.
Before implemention, I manually create ten folders as the working directory with each counterpart with one of the ten parts. How can I code the script in PBS? Can I have a copy of the script via mail at firstname.lastname@example.org or email@example.com.
Thanks & Regards, xhluo