ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

Update examples

Browse Source
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
Download Patch File Download Diff File Expand all files Collapse all files

4
examples/python/in.fix_python_invoke
View File

@ -23,12 +23,12 @@ from lammps import lammps
def end_of_step_callback(lmp): def end_of_step_callback(lmp):
L = lammps(ptr=lmp) L = lammps(ptr=lmp)
t = L.extract_global("ntimestep", 0) t = L.extract_global("ntimestep")
print("### END OF STEP ###", t) print("### END OF STEP ###", t)
def post_force_callback(lmp, v): def post_force_callback(lmp, v):
L = lammps(ptr=lmp) L = lammps(ptr=lmp)
t = L.extract_global("ntimestep", 0) t = L.extract_global("ntimestep")
print("### POST_FORCE ###", t) print("### POST_FORCE ###", t)
""" """

6
python/examples/demo.py
View File

@ -25,9 +25,9 @@ lmp.file("in.demo")
print("\nPython output:") print("\nPython output:")
natoms = lmp.extract_global("natoms", LAMMPS_INT) natoms = lmp.extract_global("natoms")
mass = lmp.extract_atom("mass", LAMMPS_DOUBLE) mass = lmp.extract_atom("mass")
x = lmp.extract_atom("x", LAMMPS_DOUBLE2D) x = lmp.extract_atom("x")
print("Natoms, mass, x[0][0] coord =",natoms,mass[1],x[0][0]) print("Natoms, mass, x[0][0] coord =",natoms,mass[1],x[0][0])
temp = lmp.extract_compute("thermo_temp", LMP_STYLE_GLOBAL, LAMMPS_INT) temp = lmp.extract_compute("thermo_temp", LMP_STYLE_GLOBAL, LAMMPS_INT)

8
python/examples/mc.py
View File

@ -42,14 +42,14 @@ lmp.command("variable e equal pe")
lmp.command("run 0") 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 emin = lmp.extract_compute("thermo_pe",LMP_STYLE_GLOBAL,LAMMPS_INT) / natoms
lmp.command("variable emin equal $e") lmp.command("variable emin equal $e")
# disorder the system # disorder the system
# estart = initial energy # estart = initial energy
x = lmp.extract_atom("x", LAMMPS_DOUBLE2D) x = lmp.extract_atom("x")
for i in range(natoms): for i in range(natoms):
x[i][0] += deltaperturb * (2*random.random()-1) 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("variable elast equal $e")
lmp.command("thermo_style custom step v_emin v_elast pe") lmp.command("thermo_style custom step v_emin v_elast pe")
lmp.command("run 0") lmp.command("run 0")
x = lmp.extract_atom("x", LAMMPS_DOUBLE2D) x = lmp.extract_atom("x")
lmp.command("variable elast equal $e") lmp.command("variable elast equal $e")
estart = lmp.extract_compute("thermo_pe", LMP_STYLE_GLOBAL, LAMMPS_INT) / natoms 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) x[iatom][1] += deltamove * (2*random.random()-1)
lmp.command("run 1 pre no post no") 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 e = lmp.extract_compute("thermo_pe", LMP_STYLE_GLOBAL, LAMMPS_INT) / natoms
if e <= elast: if e <= elast:

2
python/examples/simple.py
View File

@ -61,7 +61,7 @@ lmp.command("run 1");
# extract force on single atom two different ways # extract force on single atom two different ways
f = lmp.extract_atom("f",3) f = lmp.extract_atom("f")
print("Force on 1 atom via extract_atom: ",f[0][0]) print("Force on 1 atom via extract_atom: ",f[0][0])
fx = lmp.extract_variable("fx","all",1) fx = lmp.extract_variable("fx","all",1)

2
python/examples/split.py
View File

@ -57,7 +57,7 @@ if color == 0:
lmp.scatter_atoms("x",1,3,x) lmp.scatter_atoms("x",1,3,x)
lmp.command("run 1"); lmp.command("run 1");
f = lmp.extract_atom("f",3) f = lmp.extract_atom("f")
print("Force on 1 atom via extract_atom: ",f[0][0]) print("Force on 1 atom via extract_atom: ",f[0][0])
fx = lmp.extract_variable("fx","all",1) fx = lmp.extract_variable("fx","all",1)