Hello All

The script below exceeds molpdf limits immediately when run this automodel job on parallel, but run starts with a low molpdf and ends well when commenting the line "a.use_parallel_job(j)" Any hint of how to solve will be appreciate? Mario

from modelito import MyModel from modeller.parallel import * icycle=50 log.minimal() # request minimal output env = Environ() # create a new MODELLER environment to build this model in icycle=str(int(icycle)+1) # directories for input atom files env.io.atom_files_directory = ['.', 'trajs/'] # Give less weight to all soft-sphere restraints: env.schedule_scale = physical.values(default=1.0, soft_sphere=0.7) # Very thorough VTFM optimization:

j = Job() for i in range(1): j.append(local_slave())

# Comparative modeling by the AutoModel class env.io.hetatm=True a = MyModel(env, alnfile = 'test.ali', # alignment filename knowns = ('ro','odo'), # codes of the templates sequence = 'TEST') # code of the target a.starting_model= int(icycle) # index of the first model a.ending_model = int(icycle)+ 0 # index of the last model # (determines how many models to calculate) a.library_schedule = autosched.slow #a.restraints.write(file='restraints.rsr') # Thorough MD optimization: a.md_level = refine.slow # Repeat the whole cycle 2 times and do not stop unless obj.func. > 1E6 a.use_parallel_job(j) a.repeat_optimization = 3 a.max_molpdf = 1e6 a.make() # do the actual comparative modeling