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Update examples to use Python API constants

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This commit is contained in:
Richard Berger
2020-09-16 16:10:43 -04:00
parent c82df186b5
commit e6703019bc
4 changed files with 33 additions and 34 deletions
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20
python/examples/mc.py
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@ -27,7 +27,7 @@ if len(argv) != 2:
infile = sys.argv[1]
from lammps import lammps
from lammps import lammps, LAMMPS_INT, LAMMPS_DOUBLE2D, LMP_STYLE_GLOBAL, LMP_VAR_EQUAL
lmp = lammps()
# run infile one line at a time
@ -42,14 +42,14 @@ lmp.command("variable e equal pe")
lmp.command("run 0")
natoms = lmp.extract_global("natoms",0)
emin = lmp.extract_compute("thermo_pe",0,0) / natoms
natoms = lmp.extract_global("natoms",LAMMPS_INT)
emin = lmp.extract_compute("thermo_pe",LMP_STYLE_GLOBAL,LAMMPS_INT) / natoms
lmp.command("variable emin equal $e")
# disorder the system
# estart = initial energy
x = lmp.extract_atom("x",3)
x = lmp.extract_atom("x", LAMMPS_DOUBLE2D)
for i in range(natoms):
x[i][0] += deltaperturb * (2*random.random()-1)
@ -58,10 +58,10 @@ for i in range(natoms):
lmp.command("variable elast equal $e")
lmp.command("thermo_style custom step v_emin v_elast pe")
lmp.command("run 0")
x = lmp.extract_atom("x",3)
x = lmp.extract_atom("x", LAMMPS_DOUBLE2D)
lmp.command("variable elast equal $e")
estart = lmp.extract_compute("thermo_pe",0,0) / natoms
estart = lmp.extract_compute("thermo_pe", LMP_STYLE_GLOBAL, LAMMPS_INT) / natoms
# loop over Monte Carlo moves
# extract x after every run, in case reneighboring changed ptr in LAMMPS
@ -78,8 +78,8 @@ for i in range(nloop):
x[iatom][1] += deltamove * (2*random.random()-1)
lmp.command("run 1 pre no post no")
x = lmp.extract_atom("x",3)
e = lmp.extract_compute("thermo_pe",0,0) / natoms
x = lmp.extract_atom("x", LAMMPS_DOUBLE2D)
e = lmp.extract_compute("thermo_pe", LMP_STYLE_GLOBAL, LAMMPS_INT) / natoms
if e <= elast:
elast = e
@ -96,10 +96,10 @@ for i in range(nloop):
# final energy and stats
lmp.command("variable nbuild equal nbuild")
nbuild = lmp.extract_variable("nbuild",None,0)
nbuild = lmp.extract_variable("nbuild", None, LMP_VAR_EQUAL)
lmp.command("run 0")
estop = lmp.extract_compute("thermo_pe",0,0) / natoms
estop = lmp.extract_compute("thermo_pe", LMP_STYLE_GLOBAL, LAMMPS_INT) / natoms
print("MC stats:")
print(" starting energy =",estart)