#!/usr/bin/env python import sys import os import math if __name__ == '__main__': if (len(sys.argv)<5): print ('\nUsage: %s seed_list_spec seeds_per_node rules_file mdl_file\n' % (sys.argv[0])) print ('\n Example: %s "1:100:2" 8 Scene.mdlr_rules.xml Scene.main.mdl\n' % (sys.argv[0])) print (' This would submit mcell jobs to simulate Scene.main.mdl') print (' using seeds 1 through 100 in steps of 2,') print (' with 8 individual simulations running concurrently in each job \n\n') sys.exit() else: seed_list_spec = sys.argv[1] seeds_per_node = int(sys.argv[2]) rules_file = sys.argv[3] mdl_file = sys.argv[4] seed_list = [] seed_list_toks = seed_list_spec.split(',') for seed_list_tok in seed_list_toks: seed_range_toks = seed_list_tok.split(':') if (len(seed_range_toks) > 1): if (len(seed_range_toks) == 2): seed_list.extend(range(int(seed_range_toks[0]),int(seed_range_toks[1])+1)) else: seed_list.extend(range(int(seed_range_toks[0]),int(seed_range_toks[1])+1,int(seed_range_toks[2]))) else: seed_list.append(int(seed_list_tok)) mcell_exec = '$HOME/bin/mcell3.5/mcell3r.py' mcell_cmd = 'source ~/.bashrc ; %s -s $seed -r %s -m %s' % (mcell_exec,rules_file,mdl_file) job_script_template = '%s; for seed in ${seeds[@]}; do { %s & }; done; wait;' job_name_template = 'mcell_%04d_%04d' qsub_option_template = '-l nodes=1 -l walltime=48:00:00 -m n -A kennedy-lab -d ./ -S /bin/bash -N %s -o qsub_%s.out -e qsub_%s.err' for start_i in range(0,len(seed_list),seeds_per_node): end_i = start_i + seeds_per_node - 1 if end_i > len(seed_list)-1: end_i = len(seed_list)-1 seed_chunk = 'seeds=(' for seed in seed_list[start_i:end_i+1]: seed_chunk = seed_chunk + ' ' + str(seed) seed_chunk = seed_chunk + ' )' job_script = job_script_template % (seed_chunk, mcell_cmd) job_name = job_name_template % (seed_list[start_i], seed_list[end_i]) qsub_options = qsub_option_template % (job_name, job_name, job_name) cmd = "echo '%s' | qsub %s -" % (job_script, qsub_options) print(cmd) os.system(cmd)