Vitor Hideyoshi
2a4e9eff0c
This commit adds the methods that were present in the Gaussian.py file into the SetGlobals.py file and packages the program into a diceplayer module so it can be ran using 'python3 -m diceplayer' Signed-off-by: Vitor Hideyoshi <vitor.h.n.batista@gmail.com>
528 lines
14 KiB
Python
528 lines
14 KiB
Python
import sys, os, time
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import subprocess
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from copy import deepcopy
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from numpy import random
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from DPpack.PTable import *
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from DPpack.SetGlobals import *
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from DPpack.Misc import *
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####################################### functions ######################################
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def make_inputs(cycle, proc):
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step_dir = "step{:02d}".format(cycle)
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proc_dir = "p{:02d}".format(proc)
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path = step_dir + os.sep + proc_dir
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num = time.time() ## Take the decimal places 7 to 12 of the
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num = (num - int(num)) * 1e6 ## time in seconds as a floating point
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num = int((num - int(num)) * 1e6) ## to make an integer in the range 1-1e6
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random.seed( (os.getpid() * num) % (max_seed + 1) )
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if not dice['randominit']:
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xyzfile = dice['outname'] + ".xyz.last-" + "p{:02d}".format(proc)
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make_init_file(path, xyzfile)
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if len(dice['nstep']) == 2: ## Means NVT simulation
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make_nvt_ter(path)
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make_nvt_eq(path)
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elif len(dice['nstep']) == 3: ## Means NPT simulation
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if dice['randominit']:
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make_nvt_ter(path)
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else:
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dice['dens'] = new_density(proc)
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make_npt_ter(path)
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make_npt_eq(path)
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else:
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sys.exit("Error: bad number of entries for 'nstep'")
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make_potential(path)
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return
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def make_nvt_ter(path):
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file = path + os.sep + "NVT.ter"
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try:
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fh = open(file, "w")
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except:
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sys.exit("Error: cannot open file {}".format(file))
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fh.write("title = {} - NVT Thermalization\n".format(dice['title']))
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fh.write("ncores = {}\n".format(dice['ncores']))
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fh.write("ljname = {}\n".format(dice['ljname']))
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fh.write("outname = {}\n".format(dice['outname']))
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string = " ".join(str(x) for x in dice['nmol'])
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fh.write("nmol = {}\n".format(string))
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fh.write("dens = {}\n".format(dice['dens']))
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fh.write("temp = {}\n".format(dice['temp']))
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if dice['randominit']:
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fh.write("init = yes\n")
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fh.write("nstep = {}\n".format(dice['nstep'][0]))
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else:
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fh.write("init = yesreadxyz\n")
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fh.write("nstep = {}\n".format(player['altsteps']))
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fh.write("vstep = 0\n")
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fh.write("mstop = 1\n")
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fh.write("accum = no\n")
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fh.write("iprint = 1\n")
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fh.write("isave = 0\n")
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fh.write("irdf = 0\n")
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seed = int(1e6 * random.random())
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fh.write("seed = {}\n".format(seed))
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fh.close()
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return
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def make_nvt_eq(path):
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file = path + os.sep + "NVT.eq"
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try:
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fh = open(file, "w")
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except:
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sys.exit("Error: cannot open file {}".format(file))
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fh.write("title = {} - NVT Production\n".format(dice['title']))
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fh.write("ncores = {}\n".format(dice['ncores']))
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fh.write("ljname = {}\n".format(dice['ljname']))
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fh.write("outname = {}\n".format(dice['outname']))
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string = " ".join(str(x) for x in dice['nmol'])
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fh.write("nmol = {}\n".format(string))
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fh.write("dens = {}\n".format(dice['dens']))
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fh.write("temp = {}\n".format(dice['temp']))
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fh.write("init = no\n")
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fh.write("nstep = {}\n".format(dice['nstep'][1]))
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fh.write("vstep = 0\n")
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fh.write("mstop = 1\n")
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fh.write("accum = no\n")
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fh.write("iprint = 1\n")
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fh.write("isave = {}\n".format(dice['isave']))
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fh.write("irdf = {}\n".format(10 * player['nprocs']))
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seed = int(1e6 * random.random())
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fh.write("seed = {}\n".format(seed))
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fh.close()
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return
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def make_npt_ter(path):
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file = path + os.sep + "NPT.ter"
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try:
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fh = open(file, "w")
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except:
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sys.exit("Error: cannot open file {}".format(file))
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fh.write("title = {} - NPT Thermalization\n".format(dice['title']))
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fh.write("ncores = {}\n".format(dice['ncores']))
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fh.write("ljname = {}\n".format(dice['ljname']))
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fh.write("outname = {}\n".format(dice['outname']))
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string = " ".join(str(x) for x in dice['nmol'])
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fh.write("nmol = {}\n".format(string))
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fh.write("press = {}\n".format(dice['press']))
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fh.write("temp = {}\n".format(dice['temp']))
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if dice['randominit']:
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fh.write("init = no\n") ## Because there will be a previous NVT simulation
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fh.write("vstep = {}\n".format(int(dice['nstep'][1] / 5)))
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else:
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fh.write("init = yesreadxyz\n")
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fh.write("dens = {:<8.4f}\n".format(dice['dens']))
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fh.write("vstep = {}\n".format(int(player['altsteps'] / 5)))
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fh.write("nstep = 5\n")
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fh.write("mstop = 1\n")
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fh.write("accum = no\n")
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fh.write("iprint = 1\n")
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fh.write("isave = 0\n")
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fh.write("irdf = 0\n")
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seed = int(1e6 * random.random())
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fh.write("seed = {}\n".format(seed))
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fh.close()
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return
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def make_npt_eq(path):
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file = path + os.sep + "NPT.eq"
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try:
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fh = open(file, "w")
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except:
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sys.exit("Error: cannot open file {}".format(file))
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fh.write("title = {} - NPT Production\n".format(dice['title']))
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fh.write("ncores = {}\n".format(dice['ncores']))
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fh.write("ljname = {}\n".format(dice['ljname']))
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fh.write("outname = {}\n".format(dice['outname']))
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string = " ".join(str(x) for x in dice['nmol'])
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fh.write("nmol = {}\n".format(string))
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fh.write("press = {}\n".format(dice['press']))
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fh.write("temp = {}\n".format(dice['temp']))
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fh.write("nstep = 5\n")
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fh.write("vstep = {}\n".format(int(dice['nstep'][2] / 5)))
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fh.write("init = no\n")
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fh.write("mstop = 1\n")
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fh.write("accum = no\n")
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fh.write("iprint = 1\n")
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fh.write("isave = {}\n".format(dice['isave']))
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fh.write("irdf = {}\n".format(10 * player['nprocs']))
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seed = int(1e6 * random.random())
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fh.write("seed = {}\n".format(seed))
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fh.close()
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return
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def make_init_file(path, file):
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if not os.path.isfile(file):
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sys.exit("Error: cannot find the xyz file {} in main directory".format(file))
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try:
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with open(file) as fh:
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xyzfile = fh.readlines()
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except:
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sys.exit("Error: cannot open file {}".format(file))
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nsites_mm = 0
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for i in range(1, len(dice['nmol'])):
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nsites_mm += dice['nmol'][i] * len(molecules[i])
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nsites_mm *= -1 ## Become an index to count from the end of xyzfile (list)
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xyzfile = xyzfile[nsites_mm :] ## Only the MM atoms of the last configuration remains
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file = path + os.sep + dice['outname'] + ".xy"
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try:
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fh = open(file, "w")
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except:
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sys.exit("Error: cannot open file {}".format(file))
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for atom in molecules[0]:
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fh.write("{:>10.6f} {:>10.6f} {:>10.6f}\n".format(atom['rx'], atom['ry'],
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atom['rz']))
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for ghost in ghost_atoms:
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fh.write("{:>10.6f} {:>10.6f} {:>10.6f}\n".format(ghost['rx'], ghost['ry'],
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ghost['rz']))
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for lps in lp_atoms:
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fh.write("{:>10.6f} {:>10.6f} {:>10.6f}\n".format(lps['rx'], lps['ry'],
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lps['rz']))
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for line in xyzfile:
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atom = line.split()
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rx = float(atom[1])
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ry = float(atom[2])
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rz = float(atom[3])
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fh.write("{:>10.5f} {:>10.5f} {:>10.5f}\n".format(rx, ry, rz))
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fh.write("$end")
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fh.close()
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return
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def make_potential(path):
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fstr = "{:<3d} {:>3d} {:>10.5f} {:>10.5f} {:>10.5f} {:>10.6f} {:>9.5f} {:>7.4f}\n"
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file = path + os.sep + dice['ljname']
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try:
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fh = open(file, "w")
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except:
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sys.exit("Error: cannot open file {}".format(file))
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fh.write("{}\n".format(dice['combrule']))
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fh.write("{}\n".format(len(dice['nmol'])))
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nsites_qm = len(molecules[0]) + len(ghost_atoms) + len(lp_atoms)
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## Print the sites of the QM molecule
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fh.write("{}\n".format(nsites_qm))
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for atom in molecules[0]:
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fh.write(fstr.format(atom['lbl'], atom['na'], atom['rx'], atom['ry'], atom['rz'],
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atom['chg'], atom['eps'], atom['sig']))
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ghost_label = molecules[0][-1]['lbl'] + 1
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for ghost in ghost_atoms:
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fh.write(fstr.format(ghost_label, ghost_number, ghost['rx'], ghost['ry'],
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ghost['rz'], ghost['chg'], 0, 0))
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ghost_label += 1
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for lp in lp_atoms:
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fh.write(fstr.format(ghost_label, ghost_number, lp['rx'], lp['ry'], lp['rz'],
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lp['chg'], 0, 0))
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## Print the sites of the other molecules
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for mol in molecules[1:]:
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fh.write("{}\n".format(len(mol)))
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for atom in mol:
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fh.write(fstr.format(atom['lbl'], atom['na'], atom['rx'], atom['ry'],
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atom['rz'], atom['chg'], atom['eps'], atom['sig']))
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return
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def make_proc_dir(cycle, proc):
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step_dir = "step{:02d}".format(cycle)
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proc_dir = "p{:02d}".format(proc)
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path = step_dir + os.sep + proc_dir
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try:
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os.makedirs(path)
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except:
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sys.exit("Error: cannot make directory {}".format(path))
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return
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def run_dice(cycle, proc, fh):
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step_dir = "step{:02d}".format(cycle)
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proc_dir = "p{:02d}".format(proc)
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path = step_dir + os.sep + proc_dir
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working_dir = os.getcwd()
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os.chdir(path)
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fh.write("Simulation process {} initiated with pid {}\n".format(proc_dir, os.getpid()))
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if len(dice['nstep']) == 2: ## Means NVT simulation
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## NVT thermalization
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string = "(from " + ("random" if dice['randominit'] else "previous") + " configuration)"
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fh.write("p{:02d}> NVT thermalization initiated {} on {}\n".format(proc, string,
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date_time()))
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infh = open("NVT.ter")
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outfh = open("NVT.ter.out", "w")
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exit_status = subprocess.call(dice['progname'], stdin=infh, stdout=outfh)
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infh.close()
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outfh.close()
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if os.getppid() == 1: ## Parent process is dead
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sys.exit()
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if exit_status != 0:
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sys.exit("Dice process p{:02d} did not exit properly".format(proc))
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else:
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outfh = open("NVT.ter.out") ## Open again to seek the normal end flag
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flag = outfh.readlines()[dice_flag_line].strip()
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outfh.close()
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if flag != dice_end_flag:
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sys.exit("Dice process p{:02d} did not exit properly".format(proc))
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## NVT production
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fh.write("p{:02d}> NVT production initiated on {}\n".format(proc, date_time()))
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infh = open("NVT.eq")
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outfh = open("NVT.eq.out", "w")
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exit_status = subprocess.call(dice['progname'], stdin=infh, stdout=outfh)
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infh.close()
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outfh.close()
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if os.getppid() == 1: ## Parent process is dead
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sys.exit()
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if exit_status != 0:
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sys.exit("Dice process p{:02d} did not exit properly".format(proc))
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else:
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outfh = open("NVT.eq.out") ## Open again to seek the normal end flag
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flag = outfh.readlines()[dice_flag_line].strip()
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outfh.close()
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if flag != dice_end_flag:
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sys.exit("Dice process p{:02d} did not exit properly".format(proc))
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fh.write("p{:02d}> ----- NVT production finished on {}\n".format(proc,
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date_time()))
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elif len(dice['nstep']) == 3: ## Means NPT simulation
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## NVT thermalization if randominit
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if dice['randominit']:
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string = "(from random configuration)"
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fh.write("p{:02d}> NVT thermalization initiated {} on {}\n".format(proc,
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string, date_time()))
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infh = open("NVT.ter")
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outfh = open("NVT.ter.out", "w")
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exit_status = subprocess.call(dice['progname'], stdin=infh, stdout=outfh)
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infh.close()
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outfh.close()
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if os.getppid() == 1: ## Parent process is dead
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sys.exit()
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if exit_status != 0:
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sys.exit("Dice process p{:02d} did not exit properly".format(proc))
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else:
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outfh = open("NVT.ter.out") ## Open again to seek the normal end flag
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flag = outfh.readlines()[dice_flag_line].strip()
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outfh.close()
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if flag != dice_end_flag:
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sys.exit("Dice process p{:02d} did not exit properly".format(proc))
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## NPT thermalization
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string = (" (from previous configuration) " if not dice['randominit'] else " ")
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fh.write("p{:02d}> NPT thermalization initiated{}on {}\n".format(proc, string,
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date_time()))
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infh = open("NPT.ter")
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outfh = open("NPT.ter.out", "w")
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exit_status = subprocess.call(dice['progname'], stdin=infh, stdout=outfh)
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infh.close()
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outfh.close()
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if os.getppid() == 1: ## Parent process is dead
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sys.exit()
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if exit_status != 0:
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sys.exit("Dice process p{:02d} did not exit properly".format(proc))
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else:
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outfh = open("NPT.ter.out") ## Open again to seek the normal end flag
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flag = outfh.readlines()[dice_flag_line].strip()
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outfh.close()
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if flag != dice_end_flag:
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sys.exit("Dice process p{:02d} did not exit properly".format(proc))
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## NPT production
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fh.write("p{:02d}> NPT production initiated on {}\n".format(proc, date_time()))
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infh = open("NPT.eq")
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outfh = open("NPT.eq.out", "w")
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exit_status = subprocess.call(dice['progname'], stdin=infh, stdout=outfh)
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infh.close()
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outfh.close()
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if os.getppid() == 1: ## Parent process is dead
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sys.exit()
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if exit_status != 0:
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sys.exit("Dice process p{:02d} did not exit properly".format(proc))
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else:
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outfh = open("NPT.eq.out") ## Open again to seek the normal end flag
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flag = outfh.readlines()[dice_flag_line].strip()
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outfh.close()
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if flag != dice_end_flag:
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sys.exit("Dice process p{:02d} did not exit properly".format(proc))
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fh.write("p{:02d}> ----- NPT production finished on {}\n".format(proc,
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date_time()))
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os.chdir(working_dir)
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return
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def print_last_config(cycle, proc):
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step_dir = "step{:02d}".format(cycle)
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proc_dir = "p{:02d}".format(proc)
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path = step_dir + os.sep + proc_dir
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file = path + os.sep + dice['outname'] + ".xyz"
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if not os.path.isfile(file):
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sys.exit("Error: cannot find the xyz file {}".format(file))
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try:
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with open(file) as fh:
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xyzfile = fh.readlines()
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except:
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sys.exit("Error: cannot open file {}".format(file))
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nsites = ( len(molecules[0]) + len(ghost_atoms) + len(lp_atoms) ) * dice['nmol'][0]
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for i in range(1, len(dice['nmol'])):
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nsites += dice['nmol'][i] * len(molecules[i])
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nsites += 2 ## To include the comment line and the number of atoms (xyz file format)
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nsites *= -1 ## Become an index to count from the end of xyzfile (list)
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xyzfile = xyzfile[nsites :] ## Take the last configuration
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file = dice['outname'] + ".xyz.last-" + proc_dir
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fh = open(file, "w")
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for line in xyzfile:
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fh.write(line)
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fh.close()
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|
|
|
return
|
|
|
|
|
|
|
|
def new_density(proc):
|
|
|
|
file = dice['outname'] + ".xyz.last-" + "p{:02d}".format(proc)
|
|
if not os.path.isfile(file):
|
|
sys.exit("Error: cannot find the xyz file {} in main directory".format(file))
|
|
try:
|
|
with open(file) as fh:
|
|
xyzfile = fh.readlines()
|
|
except:
|
|
sys.exit("Error: cannot open file {}".format(file))
|
|
|
|
box = xyzfile[1].split()
|
|
volume = float(box[-3]) * float(box[-2]) * float(box[-1])
|
|
|
|
total_mass = 0
|
|
for i in range(len(molecules)):
|
|
mol_mass = 0
|
|
for atom in molecules[i]:
|
|
mol_mass += atom['mass']
|
|
total_mass += mol_mass * dice['nmol'][i]
|
|
|
|
density = (total_mass / volume) * umaAng3_to_gcm3
|
|
|
|
return density
|
|
|
|
|
|
|
|
def simulation_process(cycle, proc, logfh):
|
|
|
|
try:
|
|
make_proc_dir(cycle, proc)
|
|
make_inputs(cycle, proc)
|
|
run_dice(cycle, proc, logfh)
|
|
except Exception as err:
|
|
sys.exit(err)
|
|
|
|
return
|
|
|
|
|
|
|