Commit fadb4005 authored by Ryan S. Elliott's avatar Ryan S. Elliott
Browse files

Update kim_query & clear and update examples/kim

parent ca291f10
Loading
Loading
Loading
Loading
+3 −3
Original line number Diff line number Diff line
@@ -14,15 +14,14 @@ variable xx equal 20*$x
variable	yy equal 20*$y
variable	zz equal 20*$z

kim_init        Sim_LAMMPS_LJcut_AkersonElliott_Alchemy_PbAu real unit_conversion_mode
newton          on
kim_init	LennardJones_Ar real

lattice		fcc 4.4300
region		box block 0 ${xx} 0 ${yy} 0 ${zz}
create_box	1 box
create_atoms	1 box

kim_interactions	Au
kim_interactions Ar

mass		1 39.95
velocity	all create 200.0 232345 loop geom
@@ -31,5 +30,6 @@ neighbor 0.3 bin
neigh_modify	delay 0 every 1 check yes

fix		1 all nve
#fix		1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0

run 		100
+37 −0
Original line number Diff line number Diff line
# 3d Lennard-Jones melt
#
# This example requires that the KIM Portable Model (PM)
# SW_StillingerWeber_1985_Si__MO_405512056662_005
# is installed.  This can be done with the command
#   kim-api-collections-management install user SW_StillingerWeber_1985_Si__MO_405512056662_005
# Or, see https://openkim.org/doc/obtaining-models for alternative options.
#

variable	x index 1
variable	y index 1
@@ -8,20 +15,15 @@ variable xx equal 20*$x
variable	yy equal 20*$y
variable	zz equal 20*$z

units		metal
atom_style	atomic
newton          off
kim_init	SW_StillingerWeber_1985_Si__MO_405512056662_005 real
kim_query       a0 get_lattice_constant_cubic crystal=["fcc"] species=["Si"] units=["angstrom"]

lattice		fcc 4.4300
lattice		fcc ${a0}
region		box block 0 ${xx} 0 ${yy} 0 ${zz}
create_box	1 box
create_atoms	1 box

pair_style	lj/cut 8.1500
pair_coeff	1 1 0.0104 3.4000

#pair_style      kim LennardJones_Ar
#pair_coeff      * * Ar
kim_interactions Si

mass		1 39.95
velocity	all create 200.0 232345 loop geom
+7 −12
Original line number Diff line number Diff line
# 3d Lennard-Jones melt
#
# This example requires that the example models provided with
# the kim-api package are installed.  see the ./lib/kim/README or
# ./lib/kim/Install.py files for details on how to install these
# example models.
# This example requires that the KIM Portable Model (PM)
# SW_StillingerWeber_1985_Si__MO_405512056662_005
# is installed.  This can be done with the command
#   kim-api-collections-management install user SW_StillingerWeber_1985_Si__MO_405512056662_005
# Or, see https://openkim.org/doc/obtaining-models for alternative options.
#

variable	x index 1
@@ -14,20 +15,14 @@ variable xx equal 20*$x
variable	yy equal 20*$y
variable	zz equal 20*$z

units		metal
atom_style	atomic
newton          off
kim_init	SW_StillingerWeber_1985_Si__MO_405512056662_005 real

lattice		fcc 4.4300
region		box block 0 ${xx} 0 ${yy} 0 ${zz}
create_box	1 box
create_atoms	1 box

#pair_style	lj/cut 8.1500
#pair_coeff	1 1 0.0104 3.4000

pair_style      kim LennardJones_Ar
pair_coeff      * * Ar
kim_interactions Si

mass		1 39.95
velocity	all create 200.0 232345 loop geom
+36 −0
Original line number Diff line number Diff line
# 3d Lennard-Jones melt
#
# This example requires that the example models provided with
# the kim-api package are installed.  see the ./lib/kim/README or
# ./lib/kim/Install.py files for details on how to install these
# example models.
# This example requires that the KIM Simulator Model (PM)
# Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000
# is installed.  This can be done with the command
#   kim-api-collections-management install user Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000
# Or, see https://openkim.org/doc/obtaining-models for alternative options.
#

variable	x index 1
@@ -14,20 +15,14 @@ variable xx equal 20*$x
variable	yy equal 20*$y
variable	zz equal 20*$z

units		metal
atom_style	atomic
newton          on
kim_init	Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 real

lattice		fcc 4.4300
region		box block 0 ${xx} 0 ${yy} 0 ${zz}
create_box	1 box
create_atoms	1 box

#pair_style	lj/cut 8.1500
#pair_coeff	1 1 0.0104 3.4000

pair_style      kim LennardJones_Ar
pair_coeff      * * Ar
kim_interactions O

mass		1 39.95
velocity	all create 200.0 232345 loop geom
+1 −3
Original line number Diff line number Diff line
@@ -8,9 +8,7 @@ variable xx equal 20*$x
variable	yy equal 20*$y
variable	zz equal 20*$z

units		metal
atom_style	atomic
newton          on
units		real

lattice		fcc 4.4300
region		box block 0 ${xx} 0 ${yy} 0 ${zz}
Loading