lijiext
/
lammps
mirror of https://github.com/lammps/lammps.git
1
0
Fork 1
Code Issues Packages Projects Releases Wiki Activity

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@205 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2006-12-19 16:33:33 +00:00
parent d4dc00e321
commit 828e342394
2 changed files with 18 additions and 13 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

15
doc/thermo_style.html
View File

@ -23,10 +23,12 @@
<I>multi</I> args = none
<I>granular</I> args = none
<I>custom</I> args = list of attributes
possible attributes = step, atoms, cpu, temp, press, pe, ke, etotal,
evdwl, ecoul, epair, ebond, eangle, edihed, eimp, emol, elong, etail,
vol, lx, ly, lz, pxx, pyy, pzz, pxy, pxz, pyz
gke, grot, tave, pave, eave, peave, t_ID
possible attributes = step, atoms, cpu, temp, press,
pe, ke, etotal, enthalpy,
evdwl, ecoul, epair, ebond, eangle, edihed, eimp,
emol, elong, etail,
vol, lx, ly, lz, pxx, pyy, pzz, pxy, pxz, pyz
gke, grot, tave, pave, eave, peave, t_ID
step = timestep
atoms = # of atoms
cpu = elapsed CPU time
@ -35,16 +37,17 @@
pe = total potential energy
ke = kinetic energy
etotal = total energy (pe + ke)
enthalpy = enthalpy (pe + press*vol)
evdwl = VanderWaal pairwise energy
ecoul = Coulombic pairwise energy
epair = pairwise (evdwl + ecoul)
epair = pairwise energy (evdwl + ecoul)
ebond = bond energy
eangle = angle energy
edihed = dihedral energy
eimp = improper energy
emol = molecular energy (ebond + eangle + edihed + eimp)
elong = long-range kspace energy
etail = VanderWaal long-range tail correction
etail = VanderWaal energy long-range tail correction
vol = volume
lx,ly,lz = box lengths in x,y,z
pxx,pyy,pzz,pxy,pxz,pyz = 6 components of pressure tensor

16
doc/thermo_style.txt
View File

@ -18,10 +18,12 @@ args = list of arguments for a particular style :l
{multi} args = none
{granular} args = none
{custom} args = list of attributes
possible attributes = step, atoms, cpu, temp, press, pe, ke, etotal, enthalpy
evdwl, ecoul, epair, ebond, eangle, edihed, eimp, emol, elong, etail,
vol, lx, ly, lz, pxx, pyy, pzz, pxy, pxz, pyz
gke, grot, tave, pave, eave, peave, t_ID
possible attributes = step, atoms, cpu, temp, press,
pe, ke, etotal, enthalpy,
evdwl, ecoul, epair, ebond, eangle, edihed, eimp,
emol, elong, etail,
vol, lx, ly, lz, pxx, pyy, pzz, pxy, pxz, pyz
gke, grot, tave, pave, eave, peave, t_ID
step = timestep
atoms = # of atoms
cpu = elapsed CPU time
@ -29,18 +31,18 @@ args = list of arguments for a particular style :l
press = pressure
pe = total potential energy
ke = kinetic energy
enthalpy = enthalpy, pe + press*vol
etotal = total energy (pe + ke)
enthalpy = enthalpy (pe + press*vol)
evdwl = VanderWaal pairwise energy
ecoul = Coulombic pairwise energy
epair = pairwise (evdwl + ecoul)
epair = pairwise energy (evdwl + ecoul)
ebond = bond energy
eangle = angle energy
edihed = dihedral energy
eimp = improper energy
emol = molecular energy (ebond + eangle + edihed + eimp)
elong = long-range kspace energy
etail = VanderWaal long-range tail correction
etail = VanderWaal energy long-range tail correction
vol = volume
lx,ly,lz = box lengths in x,y,z
pxx,pyy,pzz,pxy,pxz,pyz = 6 components of pressure tensor