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from __future__ import print_function
import re, sys
info = """
This script collects the relevant simulation parameters and generates a
set of input options for `fft_test.x` that replicate the execution of
vloc_psi done in the production run.
This simplifies the identification of the optimal fft tasking paramete.
Usage: python run_test.py pw_out_file
"""
match_alat = re.compile(r'lattice parameter \(alat\)\s+=\s+([+-]?([0-9]*[.])?[0-9]+)')
match_nbnd = re.compile(r'number of Kohn-Sham states=\s+([+-]?([0-9]*[.])?[0-9]+)')
match_ecutwfc = re.compile(r'kinetic-energy cutoff\s+=\s+([+-]?([0-9]*[.])?[0-9]+)')
match_ecutrho = re.compile(r'charge density cutoff\s+=\s+([+-]?([0-9]*[.])?[0-9]+)')
match_k = re.compile(r'number of k points=\s+(\d+)')
if __name__ == "__main__":
if len(sys.argv) <= 1:
print(info)
else:
with open(sys.argv[1],'r') as f:
data = f.read(30000)
gamma = False
maxk = ''
alat = match_alat.findall(data)
nbnd = match_nbnd.findall(data)
ewfc = match_ecutwfc.findall(data)
erho = match_ecutrho.findall(data)
if len(alat[0]) == 0 or len(nbnd[0]) == 0 or len(ewfc[0]) == 0 or len(erho[0]) == 0:
print("Could not parse file. Sorry.")
alat = alat[0][0]; nbnd=nbnd[0][0]; ewfc=ewfc[0][0];erho=erho[0][0]
a1 = []
a2 = []
a3 = []
lines = data.splitlines()
for i, line in enumerate(lines):
if 'gamma-point specific algorithms are used' in line:
gamma = True
if 'crystal axes' in line:
a1 = [float(x)*float(alat) for x in lines[i+1].split()[3:6]]
a2 = [float(x)*float(alat) for x in lines[i+2].split()[3:6]]
a3 = [float(x)*float(alat) for x in lines[i+3].split()[3:6]]
if 'number of k points' in line:
nk = int(match_k.findall(line)[0])
if '2pi/alat' in lines[i+1]:
nrm2 = 0
for k in range(nk):
kn, v = re.findall(r"\(([-\d\s\.]*)\)", lines[i+k+2])
v2 = [float(x)**2 for x in v.split()]
if sum(v2) > nrm2:
maxk=v
print ("To analize performances run with:")
buf = ("mpirun -np X ./fft_test.x -ntg Y -ecutwfc {ewfc} -ecutrho {erho} " + \
"-av1 {av1} -av2 {av2} -av3 {av3} -nbnd {nbnd} -gamma {gamma}").format(\
ewfc=ewfc, erho=erho, \
av1=' '.join([str(x) for x in a1]), \
av2=' '.join([str(x) for x in a2]), \
av3=' '.join([str(x) for x in a3]), \
nbnd=nbnd, gamma=('.true.' if gamma else '.false.'))
if maxk:
buf += " -kmax "+maxk
print(buf)
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