diff --git a/mrdna/model/arbdmodel.py b/mrdna/model/arbdmodel.py index cb85a16dabbdf20a054dc38e55a4788fdbdace88..f10babeb5b2fa71a37ed1145dd67d5858b718ff5 100644 --- a/mrdna/model/arbdmodel.py +++ b/mrdna/model/arbdmodel.py @@ -684,7 +684,7 @@ class ArbdModel(PdbModel): if typeA != typeB: self.nbSchemes.append( (nbScheme, typeB, typeA) ) - def simulate(self, output_name, output_directory='output', num_steps=100000000, timestep=None, gpu=0, output_period=1e4, arbd=None, directory='.'): + def simulate(self, output_name, output_directory='output', num_steps=100000000, timestep=None, gpu=0, output_period=1e4, arbd=None, directory='.', replicas=1): assert(type(gpu) is int) num_steps = int(num_steps) @@ -732,7 +732,11 @@ class ArbdModel(PdbModel): os.sync() ## http://stackoverflow.com/questions/18421757/live-output-from-subprocess-command - cmd = (arbd, '-g', "%d" % gpu, "%s.bd" % output_name, "%s/%s" % (output_directory, output_name)) + + cmd = [arbd, '-g', "%d" % gpu] + if replicas > 1: + cmd = cmd + ['-r',replicas] + cmd = cmd + ["%s.bd" % output_name, "%s/%s" % (output_directory, output_name)] cmd = tuple(str(x) for x in cmd) print("Running ARBD with: %s" % " ".join(cmd))