별도의 Python 파일에 있는 함수를 이용하여 LAMMPS의 변수를 읽어 들이기

제곧내

 

LAMMPS Script

# 1. Setup simulation environments
units            si
dimension        3
atom_style       hybrid sphere molecular

boundary         f f f
newton           off
processors       * * * # grid numa

variable         dimB equal 0.01                                  # input value #
variable         dimL equal 0.01                                  # input value #
variable         dimH equal 0.01                                  # input value #

variable         boxScale equal v_dimB/0.05

# 5. Setup Domain
variable         domainXlo equal -0.033*(v_boxScale)
variable         domainXhi equal  0.033*(v_boxScale)
variable         domainYlo equal -0.033*(v_boxScale)
variable         domainYhi equal  0.033*(v_boxScale)
variable         domainZlo equal -0.033*(v_boxScale)
variable         domainZhi equal  0.20 *(v_boxScale)

variable xmin equal -(v_dimB/2)
variable xMax equal (v_dimB/2)
variable ymin equal -(v_dimL/2)
variable yMax equal (v_dimL/2)
variable zmin equal -(v_dimH/2)
variable zMax equal (v_dimH/2)

##

python a_test input 1 SELF format p file PT_SUB.py

python a_test invoke

run 0

 

주의~! : run 0를 반드시 실행하자

 

PT_SUB.py

def a_test(lmpptr):
    print ("ak")
    from lammps import lammps
    lmp = lammps(ptr=lmpptr)
    xmin = lmp.extract_variable("xmin", None, 0)
    print(xmin)