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,