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Added units to output quantities 

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@6541 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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athomps 2011-07-18 20:33:41 +00:00
parent 75c31d2c5c
commit 14a99e9039
2 changed files with 26 additions and 26 deletions
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26
doc/fix_nh.html
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@ -450,19 +450,19 @@ simulation, otherwise its value is 3.
follows. The notation means there are tchain values for eta, followed
by tchain for eta_dot, followed by ndof for omega, etc:
</P>
<UL><LI>eta[tchain] = particle thermostat displacements
<LI>eta_dot[tchain] = particle thermostat velocities
<LI>omega[ndof] = barostat displacements
<LI>omega_dot[ndof] = barostat velocities
<LI>etap[pchain] = barostat thermostat displacements
<LI>etap_dot[pchain] = barostat thermostat velocities
<LI>PE_eta[tchain] = potential energy of each particle thermostat displacement
<LI>KE_eta_dot[tchain] = kinetic energy of each particle thermostat velocity
<LI>PE_omega[ndof] = potential energy of each barostat displacement
<LI>KE_omega_dot[ndof] = kinetic energy of each barostat velocity
<LI>PE_etap[pchain] = potential energy of each barostat thermostat displacement
<LI>KE_etap_dot[pchain] = kinetic energy of each barostat thermostat velocity
<LI>PE_strain[1] = scalar strain energy
<UL><LI>eta[tchain] = particle thermostat displacements (unitless)
<LI>eta_dot[tchain] = particle thermostat velocities (1/time units)
<LI>omega[ndof] = barostat displacements (unitless)
<LI>omega_dot[ndof] = barostat velocities (1/time units)
<LI>etap[pchain] = barostat thermostat displacements (unitless)
<LI>etap_dot[pchain] = barostat thermostat velocities (1/time units)
<LI>PE_eta[tchain] = potential energy of each particle thermostat displacement (energy units)
<LI>KE_eta_dot[tchain] = kinetic energy of each particle thermostat velocity (energy units)
<LI>PE_omega[ndof] = potential energy of each barostat displacement (energy units)
<LI>KE_omega_dot[ndof] = kinetic energy of each barostat velocity (energy units)
<LI>PE_etap[pchain] = potential energy of each barostat thermostat displacement (energy units)
<LI>KE_etap_dot[pchain] = kinetic energy of each barostat thermostat velocity (energy units)
<LI>PE_strain[1] = scalar strain energy (energy units)
</UL>
<P>These fixes can ramp their external temperature and pressure over
multiple runs, using the <I>start</I> and <I>stop</I> keywords of the

26
doc/fix_nh.txt
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@ -440,19 +440,19 @@ The order of values in the global vector and their meaning is as
follows. The notation means there are tchain values for eta, followed
by tchain for eta_dot, followed by ndof for omega, etc:
eta\[tchain\] = particle thermostat displacements
eta_dot\[tchain\] = particle thermostat velocities
omega\[ndof\] = barostat displacements
omega_dot\[ndof\] = barostat velocities
etap\[pchain\] = barostat thermostat displacements
etap_dot\[pchain\] = barostat thermostat velocities
PE_eta\[tchain\] = potential energy of each particle thermostat displacement
KE_eta_dot\[tchain\] = kinetic energy of each particle thermostat velocity
PE_omega\[ndof\] = potential energy of each barostat displacement
KE_omega_dot\[ndof\] = kinetic energy of each barostat velocity
PE_etap\[pchain\] = potential energy of each barostat thermostat displacement
KE_etap_dot\[pchain\] = kinetic energy of each barostat thermostat velocity
PE_strain\[1\] = scalar strain energy :ul
eta\[tchain\] = particle thermostat displacements (unitless)
eta_dot\[tchain\] = particle thermostat velocities (1/time units)
omega\[ndof\] = barostat displacements (unitless)
omega_dot\[ndof\] = barostat velocities (1/time units)
etap\[pchain\] = barostat thermostat displacements (unitless)
etap_dot\[pchain\] = barostat thermostat velocities (1/time units)
PE_eta\[tchain\] = potential energy of each particle thermostat displacement (energy units)
KE_eta_dot\[tchain\] = kinetic energy of each particle thermostat velocity (energy units)
PE_omega\[ndof\] = potential energy of each barostat displacement (energy units)
KE_omega_dot\[ndof\] = kinetic energy of each barostat velocity (energy units)
PE_etap\[pchain\] = potential energy of each barostat thermostat displacement (energy units)
KE_etap_dot\[pchain\] = kinetic energy of each barostat thermostat velocity (energy units)
PE_strain\[1\] = scalar strain energy (energy units) :ul
These fixes can ramp their external temperature and pressure over
multiple runs, using the {start} and {stop} keywords of the