[modeller_usage] Parallel task using sge_pe_job()

[Charles Xue <>]

Hello,

       I am attempting to run MODELLER in parallel on a cluster with multiple nodes. The script I used is below:

from modeller import *

from modeller.parallel import *

from modeller.automodel import *

log.verbose()

j = sge_pe_job()

env = environ()

a = automodel(env, alnfile='2NT2-mult.ali',

              knowns=('1m3gA','2wgpA','2hxpA'), sequence='2NT2',

              assess_methods=(assess.DOPE, assess.GA341))

a.starting_model = 1

a.ending_model = 25

a.use_parallel_job(j)

a.make()

However, once I submit the job (using the parallel environment mpich), the job runs on the master node fine but fails on all the slave nodes. The error is also ambiguous:

within the slave1 output file (identical for all other output files except the slave0 one which runs fine):

error: executing task of job 76003 failed:

Thanks in advance for the help!

-Charles Xue