Loading doc/thermo_style.html +9 −6 Original line number Diff line number Diff line Loading @@ -23,8 +23,10 @@ <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, 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 Loading @@ -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 Loading doc/thermo_style.txt +9 −7 Original line number Diff line number Diff line Loading @@ -18,8 +18,10 @@ 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, 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 Loading @@ -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 Loading Loading
doc/thermo_style.html +9 −6 Original line number Diff line number Diff line Loading @@ -23,8 +23,10 @@ <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, 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 Loading @@ -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 Loading
doc/thermo_style.txt +9 −7 Original line number Diff line number Diff line Loading @@ -18,8 +18,10 @@ 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, 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 Loading @@ -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 Loading
