def __init__(self, adaptor_info, adaptor_options=[]):
self._info = adaptor_info
self._opts = adaptor_options
self._name = adaptor_info['name']
self._lock = ru.RLock(self._name)
self._logger = ru.get_logger('radical.enmd.{0}'.format(self._name))
self._reporter = ru.LogReporter(
name='radical.enmd.{0}'.format(self._name))
import radical.pilot as rp
import radical.utils as ru
# import adaptive components
from adaptivemd import OpenMMEngine, AllegroCluster, Brain, MDCluster, \
LocalResource, File, PyEMMAAnalysis
import adaptivemd.misc as amp
if __name__ == '__main__':
verbose = os.environ.get('RADICAL_PILOT_VERBOSE', 'REPORT')
# we use a reporter class for nicer output
report = ru.LogReporter(name='radical.pilot', level=verbose)
report.title('Getting Started (RP version %s)' % rp.version)
# use the resource specified as argument, fall back to localhost
resource_id = 'local.jhp'
if len(sys.argv) > 2:
report.exit('Usage:\t%s [resource]\n\n' % sys.argv[0])
exit()
elif len(sys.argv) == 2:
resource_id = sys.argv[1]
# --------------------------------------------------------------------------
# CREATE THE RESOURCE
# the instance to know about the place where we run simulations
# --------------------------------------------------------------------------
import radical.pilot as rp
import radical.utils as ru
import CUDef
import json
# ------------------------------------------------------------------------------
#
# READ the RADICAL-Pilot documentation: http://radicalpilot.readthedocs.org/
#
# ------------------------------------------------------------------------------
#------------------------------------------------------------------------------
#
if __name__ == '__main__':
# we use a reporter class for nicer output
report = ru.LogReporter(name='radical.pilot')
report.title('Getting Started (RP version %s)' % rp.version)
# use the resource specified as argument, fall back to localhost
resource = "ornl.titan_ortelib" # Type of resource
numCUs = 128 # Number of CUs
numCores = 128 # Number of cores
if len(sys.argv) == 1:
print("Default paramters: 128 CUs and 128 cores")
elif len(sys.argv) == 3:
numCUs = int(sys.argv[1]) # Number of CUs
numCores = int(sys.argv[2]) # Number of cores
else:
print("Help: python example.py <# CU> <# cores>")
exit()
if numCores > 128:
