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funcs.py
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Created
Sat, Sep 7, 12:21
Size
872 B
Mime Type
text/x-python
Expires
Mon, Sep 9, 12:21 (2 d)
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blob
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20553924
Attached To
rLAMMPS lammps
funcs.py
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# Python function that implements a loop of short runs
# calls back to LAMMPS via "lmp" instance
# lammps() must be called with ptr=lmpptr for this to work
from
__future__
import
print_function
def
loop
(
N
,
cut0
,
thresh
,
lmpptr
):
print
(
"LOOP ARGS"
,
N
,
cut0
,
thresh
,
lmpptr
)
from
lammps
import
lammps
lmp
=
lammps
(
ptr
=
lmpptr
)
natoms
=
lmp
.
get_natoms
()
for
i
in
range
(
N
):
cut
=
cut0
+
i
*
0.1
lmp
.
set_variable
(
"cut"
,
cut
)
# set a variable in LAMMPS
lmp
.
command
(
"pair_style lj/cut ${cut}"
)
# LAMMPS command
#lmp.command("pair_style lj/cut %d" % cut) # LAMMPS command option
lmp
.
command
(
"pair_coeff * * 1.0 1.0"
)
# ditto
lmp
.
command
(
"run 10"
)
# ditto
pe
=
lmp
.
extract_compute
(
"thermo_pe"
,
0
,
0
)
# extract total PE from LAMMPS
print
(
"PE"
,
pe
/
natoms
,
thresh
)
if
pe
/
natoms
<
thresh
:
return
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