From b87f18bbca19d9f7fbcaec9b3fed613a2fc5cf72 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Wed, 31 Mar 2010 15:07:21 +0000 Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3944 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- doc/compute_heat_flux.html | 6 +++--- doc/compute_heat_flux.txt | 6 +++--- doc/pair_buck_coul.html | 6 +++--- doc/pair_buck_coul.txt | 6 +++--- 4 files changed, 12 insertions(+), 12 deletions(-) diff --git a/doc/compute_heat_flux.html b/doc/compute_heat_flux.html index aed3dfbc48..7a1ba30d71 100644 --- a/doc/compute_heat_flux.html +++ b/doc/compute_heat_flux.html @@ -102,7 +102,7 @@ LAMMPS,

where 

V = 10213.257 Angs^3
-k_B = 1.98816 KCal/(mol K)
+k_B = 1.98721e-3 KCal/(mol K)
 T = ~70K

Therefore, lamda = 3.7736e-6 (KCal/(mol fs A K)). @@ -179,8 +179,8 @@ run 8000 

# -------------- Flux calculation in nve --------------- 
 
reset_timestep  0
-compute	        myKE all pe/atom
-compute	        myPE all ke/atom
+compute	        myKE all ke/atom
+compute	        myPE all pe/atom
 compute	        myStress all stress/atom
 compute 	flux all heat/flux myKE myPE myStress
 log     	flux.log
diff --git a/doc/compute_heat_flux.txt b/doc/compute_heat_flux.txt
index 78b1d7d684..b3a4df786d 100644
--- a/doc/compute_heat_flux.txt
+++ b/doc/compute_heat_flux.txt
@@ -99,7 +99,7 @@ lamda (KCal/(mol fmsec Ang K)) = V/(k_B*(T^2)) x "thermo" output frequency x tim
 where
 
 V = 10213.257 Angs^3
-k_B = 1.98816 KCal/(mol K)
+k_B = 1.98721e-3 KCal/(mol K)
 T = ~70K :pre
 
 Therefore, lamda = 3.7736e-6 (KCal/(mol fs A K)).
@@ -176,8 +176,8 @@ run 		8000 :pre
 # -------------- Flux calculation in nve --------------- :pre
 
 reset_timestep  0
-compute	        myKE all pe/atom
-compute	        myPE all ke/atom
+compute	        myKE all ke/atom
+compute	        myPE all pe/atom
 compute	        myStress all stress/atom
 compute 	flux all heat/flux myKE myPE myStress
 log     	flux.log
diff --git a/doc/pair_buck_coul.html b/doc/pair_buck_coul.html
index 7d54244ccd..cc685e6604 100644
--- a/doc/pair_buck_coul.html
+++ b/doc/pair_buck_coul.html
@@ -53,18 +53,18 @@ and Coulombic terms respectively.
 

 
The purpose of this pair style is to capture long-range interactions
 resulting from both attractive 1/r^6 Buckingham and Coulombic 1/r
-interactions.  This is done by use of the flag_lj and flag_coul
+interactions.  This is done by use of the flag_buck and flag_coul
 settings.  The "Ismail paper has more details on when it is
 appropriate to include long-range 1/r^6 interactions, using this
 potential.
 

-
If flag_lj is set to long, no cutoff is used on the Buckingham
+
If flag_buck is set to long, no cutoff is used on the Buckingham
 1/r^6 dispersion term.  The long-range portion is calculated by using
 the kspace_style ewald/n command.  The specified
 Buckingham cutoff then determines which portion of the Buckingham
 interactions are computed directly by the pair potential versus which
 part is computed in reciprocal space via the Kspace style.  If
-flag_lj is set to cut, the Buckingham interactions are simply
+flag_buck is set to cut, the Buckingham interactions are simply
 cutoff, as with pair_style buck.
 

 
If flag_coul is set to long, no cutoff is used on the Coulombic
diff --git a/doc/pair_buck_coul.txt b/doc/pair_buck_coul.txt
index 66b7f56a34..1a6d42d86f 100644
--- a/doc/pair_buck_coul.txt
+++ b/doc/pair_buck_coul.txt
@@ -45,18 +45,18 @@ and Coulombic terms respectively.
 
 The purpose of this pair style is to capture long-range interactions
 resulting from both attractive 1/r^6 Buckingham and Coulombic 1/r
-interactions.  This is done by use of the {flag_lj} and {flag_coul}
+interactions.  This is done by use of the {flag_buck} and {flag_coul}
 settings.  The ""Ismail"_#Ismail paper has more details on when it is
 appropriate to include long-range 1/r^6 interactions, using this
 potential.
 
-If {flag_lj} is set to {long}, no cutoff is used on the Buckingham
+If {flag_buck} is set to {long}, no cutoff is used on the Buckingham
 1/r^6 dispersion term.  The long-range portion is calculated by using
 the "kspace_style ewald/n"_kspace_style.html command.  The specified
 Buckingham cutoff then determines which portion of the Buckingham
 interactions are computed directly by the pair potential versus which
 part is computed in reciprocal space via the Kspace style.  If
-{flag_lj} is set to {cut}, the Buckingham interactions are simply
+{flag_buck} is set to {cut}, the Buckingham interactions are simply
 cutoff, as with "pair_style buck"_pair_buck.html.
 
 If {flag_coul} is set to {long}, no cutoff is used on the Coulombic