2020-07-28 05:48:38 +08:00
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from __future__ import print_function
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2018-03-14 01:19:29 +08:00
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import re, sys
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info = """
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This script collects the relevant simulation parameters and generates a
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set of input options for `fft_test.x` that replicate the execution of
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vloc_psi done in the production run.
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This simplifies the identification of the optimal fft tasking paramete.
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Usage: python run_test.py pw_out_file
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"""
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match_alat = re.compile(r'lattice parameter \(alat\)\s+=\s+([+-]?([0-9]*[.])?[0-9]+)')
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match_nbnd = re.compile(r'number of Kohn-Sham states=\s+([+-]?([0-9]*[.])?[0-9]+)')
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match_ecutwfc = re.compile(r'kinetic-energy cutoff\s+=\s+([+-]?([0-9]*[.])?[0-9]+)')
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match_ecutrho = re.compile(r'charge density cutoff\s+=\s+([+-]?([0-9]*[.])?[0-9]+)')
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match_k = re.compile(r'number of k points=\s+(\d+)')
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if __name__ == "__main__":
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if len(sys.argv) <= 1:
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print(info)
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else:
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with open(sys.argv[1],'r') as f:
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data = f.read(30000)
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gamma = False
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maxk = ''
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alat = match_alat.findall(data)
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nbnd = match_nbnd.findall(data)
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ewfc = match_ecutwfc.findall(data)
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erho = match_ecutrho.findall(data)
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if len(alat[0]) == 0 or len(nbnd[0]) == 0 or len(ewfc[0]) == 0 or len(erho[0]) == 0:
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print("Could not parse file. Sorry.")
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alat = alat[0][0]; nbnd=nbnd[0][0]; ewfc=ewfc[0][0];erho=erho[0][0]
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a1 = []
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a2 = []
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a3 = []
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lines = data.splitlines()
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for i, line in enumerate(lines):
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if 'gamma-point specific algorithms are used' in line:
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gamma = True
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if 'crystal axes' in line:
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a1 = [float(x)*float(alat) for x in lines[i+1].split()[3:6]]
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a2 = [float(x)*float(alat) for x in lines[i+2].split()[3:6]]
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a3 = [float(x)*float(alat) for x in lines[i+3].split()[3:6]]
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if 'number of k points' in line:
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nk = int(match_k.findall(line)[0])
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if '2pi/alat' in lines[i+1]:
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nrm2 = 0
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for k in range(nk):
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kn, v = re.findall(r"\(([-\d\s\.]*)\)", lines[i+k+2])
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v2 = [float(x)**2 for x in v.split()]
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if sum(v2) > nrm2:
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maxk=v
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print ("To analize performances run with:")
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buf = ("mpirun -np X ./fft_test.x -ntg Y -ecutwfc {ewfc} -ecutrho {erho} " + \
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"-av1 {av1} -av2 {av2} -av3 {av3} -nbnd {nbnd} -gamma {gamma}").format(\
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ewfc=ewfc, erho=erho, \
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av1=' '.join([str(x) for x in a1]), \
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av2=' '.join([str(x) for x in a2]), \
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av3=' '.join([str(x) for x in a3]), \
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nbnd=nbnd, gamma=('.true.' if gamma else '.false.'))
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if maxk:
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buf += " -kmax "+maxk
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print(buf)
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