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Update examples

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This commit is contained in:
Richard Berger
2020-09-17 17:08:13 -04:00
parent cf1ae7afa6
commit b4a1c9c24c
5 changed files with 11 additions and 11 deletions
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8
python/examples/mc.py
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@ -42,14 +42,14 @@ lmp.command("variable e equal pe")
lmp.command("run 0")
natoms = lmp.extract_global("natoms",LAMMPS_INT)
natoms = lmp.extract_global("natoms")
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", LAMMPS_DOUBLE2D)
x = lmp.extract_atom("x")
for i in range(natoms):
x[i][0] += deltaperturb * (2*random.random()-1)
@ -58,7 +58,7 @@ 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", LAMMPS_DOUBLE2D)
x = lmp.extract_atom("x")
lmp.command("variable elast equal $e")
estart = lmp.extract_compute("thermo_pe", LMP_STYLE_GLOBAL, LAMMPS_INT) / natoms
@ -78,7 +78,7 @@ 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", LAMMPS_DOUBLE2D)
x = lmp.extract_atom("x")
e = lmp.extract_compute("thermo_pe", LMP_STYLE_GLOBAL, LAMMPS_INT) / natoms
if e <= elast: