import os import errno import signal import sys import time import pytriqs.utility.mpi as mpi import converters.plovasp.main as plovasp from test_ham_hf import dmft_cycle debug = True # # Helper functions # def sigint_handler(signal, frame): raise SystemExit(1) def is_vasp_lock_present(): return os.path.isfile('./vasp.lock') def is_vasp_running(vasp_pid): """ Tests if VASP initial process is still alive. """ pid_exists = False if mpi.is_master_node(): try: os.kill(vasp_pid, 0) except OSError, e: pid_exists = e.errno == errno.EPERM else: pid_exists = True pid_exists = mpi.bcast(pid_exists) return pid_exists def get_dft_energy(): """ Reads energy from the last line of OSZICAR. """ with open('OSZICAR', 'r') as f: nextline = f.readline() while nextline.strip(): line = nextline nextline = f.readline() # print "OSZICAR: ", line[:-1] try: dft_energy = float(line.split()[2]) except ValueError: print "Cannot read energy from OSZICAR, setting it to zero" dft_energy = 0.0 return dft_energy class bcolors: MAGENTA = '\033[95m' BLUE = '\033[94m' GREEN = '\033[92m' YELLOW = '\033[93m' RED = '\033[91m' ENDC = '\033[0m' # # Main self-consistent cycle # def run_all(vasp_pid): """ """ mpi.report(" Waiting for VASP lock to appear...") while not is_vasp_lock_present(): time.sleep(1) vasp_running = True while vasp_running: if debug: print bcolors.RED + "rank %s"%(mpi.rank) + bcolors.ENDC mpi.report(" Waiting for VASP lock to disappear...") mpi.barrier() while is_vasp_lock_present(): time.sleep(1) # if debug: print bcolors.YELLOW + " waiting: rank %s"%(mpi.rank) + bcolors.ENDC if not is_vasp_running(vasp_pid): mpi.report(" VASP stopped") vasp_running = False break if debug: print bcolors.MAGENTA + "rank %s"%(mpi.rank) + bcolors.ENDC err = 0 exc = None try: if debug: print bcolors.BLUE + "plovasp: rank %s"%(mpi.rank) + bcolors.ENDC if mpi.is_master_node(): plovasp.generate_and_output_as_text('plo.cfg', vasp_dir='./') # Read energy from OSZICAR dft_energy = get_dft_energy() except Exception, exc: err = 1 err = mpi.bcast(err) if err: if mpi.is_master_node(): raise exc else: raise SystemExit(1) mpi.barrier() try: if debug: print bcolors.GREEN + "rank %s"%(mpi.rank) + bcolors.ENDC corr_energy, dft_dc = dmft_cycle() except: if mpi.is_master_node(): print " master forwarding the exception..." raise else: print " rank %i exiting..."%(mpi.rank) raise SystemExit(1) mpi.barrier() if mpi.is_master_node(): total_energy = dft_energy + corr_energy - dft_dc print print "="*80 print " Total energy: ", total_energy print " DFT energy: ", dft_energy print " Corr. energy: ", corr_energy print " DFT DC: ", dft_dc print "="*80 print if mpi.is_master_node() and vasp_running: open('./vasp.lock', 'a').close() if mpi.is_master_node(): total_energy = dft_energy + corr_energy - dft_dc with open('TOTENERGY', 'w') as f: f.write(" Total energy: %s\n"%(total_energy)) f.write(" DFT energy: %s\n"%(dft_energy)) f.write(" Corr. energy: %s\n"%(corr_energy)) f.write(" DFT DC: %s\n"%(dft_dc)) f.write(" Energy correction: %s\n"%(corr_energy - dft_dc)) mpi.report("***Done") if __name__ == '__main__': try: vasp_pid = int(sys.argv[1]) except (ValueError, KeyError): if mpi.is_master_node(): print "VASP process pid must be provided as the first argument" raise # if len(sys.argv) > 1: # vasp_path = sys.argv[1] # else: # try: # vasp_path = os.environ['VASP_DIR'] # except KeyError: # if mpi.is_master_node(): # print "Path to VASP must be specified either as an argument of in VASP_DIR" # raise signal.signal(signal.SIGINT, sigint_handler) run_all(vasp_pid)