【LAMMPS学习】五、LAMMPS命令(7)compute命令

5. 命令 

本部分描述了 LAMMPS 输入脚本的格式以及其中的命令如何用于定义 LAMMPS 模拟。主要包括以下内容。

5.1. LAMMPS 输入脚本

5.2.输入脚本的解析规则

5.3.输入脚本结构

5.4. 按类别划分的命令

5.5.通用命令

5.6.Fix命令

5.7.compute命令

所有 LAMMPS 计算命令的按字母顺序列表如下。有些形式有加速版本。这由括号中的附加字母表示：g = GPU、i = INTEL、k = KOKKOS、o = OPENMP、t = OPT。

ackland/atom	adf	aggregate/atom	angle	angle/local
angmom/chunk	ave/sphere/atom (k)	basal/atom	body/local	bond
bond/local	born/matrix	centro/atom	centroid/stress/atom	chunk/atom
chunk/spread/atom	cluster/atom	cna/atom	cnp/atom	com
com/chunk	contact/atom	coord/atom (k)	count/type	damage/atom
dihedral	dihedral/local	dilatation/atom	dipole	dipole/chunk
dipole/tip4p	dipole/tip4p/chunk	displace/atom	dpd	dpd/atom
edpd/temp/atom	efield/atom	efield/wolf/atom	entropy/atom	erotate/asphere
erotate/rigid	erotate/sphere (k)	erotate/sphere/atom	event/displace	fabric
fep	fep/ta	force/tally	fragment/atom	global/atom
group/group	gyration	gyration/chunk	gyration/shape	gyration/shape/chunk
heat/flux	heat/flux/tally	heat/flux/virial/tally	hexorder/atom	hma
improper	improper/local	inertia/chunk	ke	ke/atom
ke/atom/eff	ke/eff	ke/rigid	composition/atom (k)	mliap
momentum	msd	msd/chunk	msd/nongauss	nbond/atom
omega/chunk	orientorder/atom (k)	pace	pair	pair/local
pe	pe/atom	pe/mol/tally	pe/tally	plasticity/atom
pressure	pressure/alchemy	pressure/uef	property/atom	property/chunk
property/grid	property/local	ptm/atom	rattlers/atom	rdf
reaxff/atom (k)	reduce	reduce/chunk	reduce/region	rigid/local
saed	slcsa/atom	slice	smd/contact/radius	smd/damage
smd/hourglass/error	smd/internal/energy	smd/plastic/strain	smd/plastic/strain/rate	smd/rho
smd/tlsph/defgrad	smd/tlsph/dt	smd/tlsph/num/neighs	smd/tlsph/shape	smd/tlsph/strain
smd/tlsph/strain/rate	smd/tlsph/stress	smd/triangle/vertices	smd/ulsph/effm	smd/ulsph/num/neighs
smd/ulsph/strain	smd/ulsph/strain/rate	smd/ulsph/stress	smd/vol	snap
sna/atom	sna/grid	sna/grid/local	snad/atom	snav/atom
sph/e/atom	sph/rho/atom	sph/t/atom	spin	stress/atom
stress/cartesian	stress/cylinder	stress/mop	stress/mop/profile	stress/spherical
stress/tally	tdpd/cc/atom	temp (k)	temp/asphere	temp/body
temp/chunk	temp/com	temp/cs	temp/deform (k)	temp/deform/eff
temp/drude	temp/eff	temp/partial	temp/profile	temp/ramp
temp/region	temp/region/eff	temp/rotate	temp/sphere	temp/uef
ti	torque/chunk	vacf	vcm/chunk	viscosity/cos
voronoi/atom	xrd