def server_activate(self):
SocketServer.TCPServer.server_activate(self)
self.ip, self.port = self.server_address
if self.bgq:
# If we're on a Blue Gene, note that IP address returned
# by server.server_address is not the correct one for CNs
# to talk to FEN, so we discard it, and use the InfiniBand
# address returned by get_hostname_ip()
import bgqtools
hostname, self.ip = bgqtools.get_hostname_ip()
else:
hostname = socket.gethostname()
self.logger.pr('AtomsServer running on %s %s:%d with njobs=%d' %
(hostname, self.ip, self.port, self.njobs))
mpirun ='/usr/bin/cobalt-mpirun'
vasp = '/projects/SiO2_Fracture/iron/vasp.bgq'
npj = 512 # nodes per job
ppn = 4
njobs = 1
nodes = npj*njobs
job_xyz = glob.glob('feb*.xyz')[0]
bulk = Atoms(job_xyz)
line=[]
for at in bulk:
line.append( FixedLine(at.index, (0,0,1)) )
bulk.set_constraint(line)
hostname, ip = get_hostname_ip()
partsize, partition, job_name = get_cobalt_info()
blocks = get_bootable_blocks(partition, nodes)
print('Available blocks: %s' % blocks)
boot_blocks(blocks)
block, corner, shape = list(block_corner_iter(blocks, npj))[0]
print block, corner, shape
vasp_client = VaspClient(client_id=0,
kpts =[16,16,1],
amix = 0.01,
amin = 0.001,
bmix = 0.001,
amix_mag = 0.01,
bmix_mag = 0.001,
mpirun = '/usr/bin/cobalt-mpirun'
vasp = '/projects/SiO2_Fracture/iron/vasp.bgq'
npj = 512 # nodes per job
ppn = 4
njobs = 1
nodes = npj * njobs
job_xyz = glob.glob('feb*.xyz')[0]
bulk = Atoms(job_xyz)
line = []
for at in bulk:
line.append(FixedLine(at.index, (0, 0, 1)))
bulk.set_constraint(line)
hostname, ip = get_hostname_ip()
partsize, partition, job_name = get_cobalt_info()
blocks = get_bootable_blocks(partition, nodes)
print('Available blocks: %s' % blocks)
boot_blocks(blocks)
block, corner, shape = list(block_corner_iter(blocks, npj))[0]
print block, corner, shape
vasp_client = VaspClient(client_id=0,
kpts=[16, 16, 1],
amix=0.01,
amin=0.001,
bmix=0.001,
amix_mag=0.01,
bmix_mag=0.001,
