print("EpsValue_polymer_graft: ", epsarr_pg[eps]) if ana_flag == 'smd': print("Generating SMD initial conditions ..") #------Create SMD work directory----------------------- traj_workdir = workdir3 smd_workdir = traj_workdir + '/smd_main' if not os.path.isdir(smd_workdir): os.mkdir(smd_workdir) #------All copying/manipulations----------------------- print("Finding latest archived restart file..") refyle = find_recent_file(traj_workdir, res_prefix) if refyle == "nil": print("no restart file found in ", traj_workdir) continue else: os.chdir(smd_workdir) print("Creating datafile..") cpy_main_files(traj_workdir, smd_workdir, refyle) lmp_execfile = lmp_execdir + '/' + lmp_fylename create_datafyle(lmp_execfile, refyle, smd_fylename) for fylcnt in range(len(fyls_main)): cpy_main_files(srclmpdir, smd_workdir, fyls_main[fylcnt]) cpy_main_files(lmp_execdir, smd_workdir, lmp_fylename)
else: print("%s\t %g\t %d\t %s\t %d\t" % ("Restarting simulation for pdi/nfree/arch/casenum", pdi_free, free_chains[ifree], fylstr, ncases_pdi[caselen])) if not os.path.isdir(workdir_subpdi): print(workdir_subpdi, "not found") continue os.chdir(workdir_subpdi) destdir = os.getcwd() os.chdir(workdir_subpdi) print("Current path: ", workdir_subpdi) latest_restfyl = find_recent_file(destdir, archive_file_style) delimited_vals = re.split("\W+|_", latest_restfyl) timeval = delimited_vals[len(delimited_vals) - 2] print("timeval", timeval) if int(timeval) > maxtime: print('Max time reached: ', timeval, maxtime) continue elif int(timeval) > equiltime: print('Running production cycle..') for fyllist in range(len(lmp_long)): cpy_main_files(lmpdir, destdir, lmp_long[fyllist]) fylename = destdir + '/lmp_mesabi'
if list_of_files == []: begin_fresh = 1 #No files here to start with print("No files found in: ", destdir) print("Beginning new simulation") start_from_beginning(maindir,srclmp,lmp_execdir,destdir,\ data_fname,temp,polywtperc,rcut,blist,\ alist,k_phi,wlccheck,anglstyl,nchains,\ polydens,graftMW,initcom,nmons[bblen],\ graftarr[glen],epsarr_gg[eps],graftopt,\ geninp_list,begin_fresh,key_eps_pg,\ epsval_pg) else: latest_restfyl = find_recent_file(destdir,restname) #restart file should be of type archive_* # check whether archive files are present if latest_restfyl == "nil": restflag = -1 print("ERROR: Could not find restart files") continue else: delimited_vals = re.split("\W+|_",latest_restfyl) timeval = delimited_vals[len(delimited_vals)-1] if int(timeval) < min_equilsteps: print("ERROR: Timestep<",min_equilsteps) continue else:
os.chdir(workdir3) destdir = os.getcwd() print("Currently in: ", destdir) list_of_files = glob.glob('*') if list_of_files == []: print("No files here: Check path") continue else: trajflag = 1 #trajectory found=1 flagstr = -1 #is a string = 1 latest_trajfyl = find_recent_file(destdir, dumpname) #dumpfile should be of type dump_stage_* if latest_trajfyl == "nil": trajflag = -1 else: delimited_vals = re.split("\W+|_", latest_trajfyl) timeval = delimited_vals[len(delimited_vals) - 2] #check whether the dumpfile is dump_stage1.* flagstr = check_integer(timeval) if flagstr == 1: print("Did not find matching dumpfile, restarting") trajflag = -1 elif int(timeval) < 1000000: print("Timestep less than 1000000, restarting") trajflag = -1 else: