final version of pair vashishta/table

doc/html/pair_vashishta.html

@@ -145,12 +145,8 @@ pair_style style args
 <li>args = list of arguments for a particular style</li>
 </ul>
 <pre class="literal-block">
-<em>vashishta</em> args = none
+<em>vashishta</em> or <em>vashishta/omp</em> args = none
-<em>vashishta/omp</em> args = none
+<em>vashishta/table</em> or <em>vashishta/table/omp</em> args = Ntable cutinner
-<em>vashishta/table</em> args = Ntable cutinner
-  Ntable = # of tabulation points
-  cutinner = tablulate from cutinner to cutoff
-<em>vashishta/table/omp</em> args = Ntable cutinner
   Ntable = # of tabulation points
   cutinner = tablulate from cutinner to cutoff
 </pre>
@@ -169,13 +165,13 @@ pair_coeff * * SiC.vashishta Si C
 <div class="section" id="description">
 <h2>Description</h2>
 <p>The <em>vashishta</em> and <em>vashishta/table</em> styles compute the combined
-2-body and 3-body family of potentials developed in the group of
+2-body and 3-body family of potentials developed in the group of Priya
-Vashishta and co-workers. By combining repulsive, screened Coulombic,
+Vashishta and collaborators.  By combining repulsive, screened
-screened charge-dipole, and dispersion interactions with a bond-angle
+Coulombic, screened charge-dipole, and dispersion interactions with a
-energy based on the Stillinger-Weber potential, this potential has
+bond-angle energy based on the Stillinger-Weber potential, this
-been used to describe a variety of inorganic compounds, including SiO2
+potential has been used to describe a variety of inorganic compounds,
-<a class="reference internal" href="#vashishta1990"><span class="std std-ref">Vashishta1990</span></a>, SiC <a class="reference internal" href="#vashishta2007"><span class="std std-ref">Vashishta2007</span></a>,
+including SiO2 <a class="reference internal" href="#vashishta1990"><span class="std std-ref">Vashishta1990</span></a>, SiC
-and InP <a class="reference internal" href="#branicio2009"><span class="std std-ref">Branicio2009</span></a>.</p>
+<a class="reference internal" href="#vashishta2007"><span class="std std-ref">Vashishta2007</span></a>, and InP <a class="reference internal" href="#branicio2009"><span class="std std-ref">Branicio2009</span></a>.</p>
 <p>The potential for the energy U of a system of atoms is</p>
 <img alt="_images/pair_vashishta.jpg" class="align-center" src="_images/pair_vashishta.jpg" />
 <p>where we follow the notation used in <a class="reference internal" href="#branicio2009"><span class="std std-ref">Branicio2009</span></a>.
@@ -323,16 +319,17 @@ script that reads a restart file.</p>
 <hr class="docutils" />
 <div class="section" id="restrictions">
 <h2>Restrictions</h2>
-<p>This pair style is part of the MANYBODY package.  It is only enabled
+<p>These pair style are part of the MANYBODY package.  They is only
-if LAMMPS was built with that package (which it is by default).  See
+enabled if LAMMPS was built with that package (which it is by
-the <a class="reference internal" href="Section_start.html#start-3"><span class="std std-ref">Making LAMMPS</span></a> section for more info.</p>
+default).  See the <a class="reference internal" href="Section_start.html#start-3"><span class="std std-ref">Making LAMMPS</span></a> section
-<p>This pair style requires the <a class="reference internal" href="newton.html"><span class="doc">newton</span></a> setting to be &#8220;on&#8221;
+for more info.</p>
+<p>These pair styles requires the <a class="reference internal" href="newton.html"><span class="doc">newton</span></a> setting to be &#8220;on&#8221;
 for pair interactions.</p>
 <p>The Vashishta potential files provided with LAMMPS (see the potentials
 directory) are parameterized for metal <a class="reference internal" href="units.html"><span class="doc">units</span></a>.  You can
 use the Vashishta potential with any LAMMPS units, but you would need
-to create your own Vashishta potential file with coefficients listed
+to create your own potential file with coefficients listed in the
-in the appropriate units if your simulation doesn&#8217;t use &#8220;metal&#8221; units.</p>
+appropriate units if your simulation doesn&#8217;t use &#8220;metal&#8221; units.</p>
 </div>
 <div class="section" id="related-commands">
 <h2>Related commands</h2>

doc/src/pair_vashishta.txt

@@ -17,12 +17,8 @@ pair_style style args :pre
 
 style = {vashishta} or {vashishta/table} or {vashishta/omp} or {vashishta/table/omp}
 args = list of arguments for a particular style :ul
-  {vashishta} args = none
+  {vashishta} or {vashishta/omp} args = none
-  {vashishta/omp} args = none
+  {vashishta/table} or {vashishta/table/omp} args = Ntable cutinner
-  {vashishta/table} args = Ntable cutinner
-    Ntable = # of tabulation points
-    cutinner = tablulate from cutinner to cutoff
-  {vashishta/table/omp} args = Ntable cutinner
     Ntable = # of tabulation points
     cutinner = tablulate from cutinner to cutoff :pre
 
@@ -37,13 +33,13 @@ pair_coeff * * SiC.vashishta Si C :pre
 [Description:]
 
 The {vashishta} and {vashishta/table} styles compute the combined
-2-body and 3-body family of potentials developed in the group of
+2-body and 3-body family of potentials developed in the group of Priya
-Vashishta and co-workers. By combining repulsive, screened Coulombic,
+Vashishta and collaborators.  By combining repulsive, screened
-screened charge-dipole, and dispersion interactions with a bond-angle
+Coulombic, screened charge-dipole, and dispersion interactions with a
-energy based on the Stillinger-Weber potential, this potential has
+bond-angle energy based on the Stillinger-Weber potential, this
-been used to describe a variety of inorganic compounds, including SiO2
+potential has been used to describe a variety of inorganic compounds,
-"Vashishta1990"_#Vashishta1990, SiC "Vashishta2007"_#Vashishta2007,
+including SiO2 "Vashishta1990"_#Vashishta1990, SiC
-and InP "Branicio2009"_#Branicio2009.
+"Vashishta2007"_#Vashishta2007, and InP "Branicio2009"_#Branicio2009.
 
 The potential for the energy U of a system of atoms is
 
@@ -215,18 +211,19 @@ This pair style can only be used via the {pair} keyword of the
 
 [Restrictions:]
 
-This pair style is part of the MANYBODY package.  It is only enabled
+These pair style are part of the MANYBODY package.  They is only
-if LAMMPS was built with that package (which it is by default).  See
+enabled if LAMMPS was built with that package (which it is by
-the "Making LAMMPS"_Section_start.html#start_3 section for more info.
+default).  See the "Making LAMMPS"_Section_start.html#start_3 section
+for more info.
 
-This pair style requires the "newton"_newton.html setting to be "on"
+These pair styles requires the "newton"_newton.html setting to be "on"
 for pair interactions.
 
 The Vashishta potential files provided with LAMMPS (see the potentials
 directory) are parameterized for metal "units"_units.html.  You can
 use the Vashishta potential with any LAMMPS units, but you would need
-to create your own Vashishta potential file with coefficients listed
+to create your own potential file with coefficients listed in the
-in the appropriate units if your simulation doesn't use "metal" units.
+appropriate units if your simulation doesn't use "metal" units.
 
 [Related commands:]
 
@@ -247,4 +244,3 @@ J. P. Rino. J. Appl. Phys. 101, 103515 (2007).
 :link(Branicio2009)
 [(Branicio2009)] Branicio, Rino, Gan and Tsuzuki, J. Phys Condensed
 Matter 21 (2009) 095002
-

examples/vashishta/in.vashishta.inp

@@ -0,0 +1,75 @@
+# calculate the energy volume curve for InP zincblende
+
+# define volume range and filename
+
+variable	ndelta equal 100
+variable	volatom_min equal 20.0
+variable	volatom_max equal 29.0
+variable	evsvolfile string evsvol.dat
+
+# set up cell 
+
+units		metal
+ 
+boundary	p p p
+
+# setup loop variables for box volume
+
+variable	amin equal ${volatom_min}^(1/3)*2
+variable 	delta equal (${volatom_max}-${volatom_min})/${ndelta} 
+variable	scale equal (${delta}/v_volatom+1)^(1/3)
+
+# set up 8 atom InP zincblende unit cell
+
+lattice diamond ${amin}
+
+region		box prism &
+	 	0 1 &
+		0 1 &
+		0 1 &
+		0 0 0
+
+create_box	2 box
+
+create_atoms	1	box       &
+			basis 5 2 &
+			basis 6 2 &
+			basis 7 2 &
+			basis 8 2
+
+mass 		1 114.76
+mass 		2 30.98
+
+# choose potential
+
+pair_style	vashishta
+pair_coeff 	* * InP.vashishta In P
+
+# setup neighbor style
+
+neighbor 	1.0 nsq
+neigh_modify 	once no every 1 delay 0 check yes
+
+# setup output
+
+thermo_style 	custom step temp pe press vol
+thermo_modify 	norm no
+variable 	volatom equal vol/atoms
+variable 	eatom equal pe/atoms
+print 		"# Volume [A^3/atom] Energy [eV/atom]" file ${evsvolfile}
+
+# loop over range of volumes
+
+label 		loop
+variable 	i loop ${ndelta}
+
+change_box 	all x scale ${scale} y scale ${scale} z scale ${scale} remap
+
+# calculate energy
+# no energy minimization needed for zincblende
+ 
+run 		0
+print 		"${volatom} ${eatom}" append ${evsvolfile}
+
+next 		i
+jump 		SELF loop

examples/vashishta/in.vashishta.sio2

@@ -0,0 +1,28 @@
+# test Vashishta potential for quartz
+
+units		metal
+boundary	p p p
+
+atom_style	atomic
+
+read_data	data.quartz
+
+replicate       4 4 4
+velocity	all create 2000.0 277387 mom yes
+displace_atoms	all move 0.05 0.9 0.4 units box
+
+pair_style 	vashishta
+pair_coeff	* *  SiO.1990.vashishta Si O
+
+neighbor	0.3 bin
+neigh_modify	delay 10
+
+fix		1 all nve
+thermo		10
+timestep	0.001
+
+#dump		1 all cfg 10 *.cfg mass type xs ys zs vx vy vz fx fy fz
+#dump_modify	1 element Si O
+
+run		100
+

examples/vashishta/in.vashishta.table.inp

@@ -0,0 +1,75 @@
+# calculate the energy volume curve for InP zincblende
+
+# define volume range and filename
+
+variable	ndelta equal 100
+variable	volatom_min equal 20.0
+variable	volatom_max equal 29.0
+variable	evsvolfile string evsvol.dat
+
+# set up cell 
+
+units		metal
+ 
+boundary	p p p
+
+# setup loop variables for box volume
+
+variable	amin equal ${volatom_min}^(1/3)*2
+variable 	delta equal (${volatom_max}-${volatom_min})/${ndelta} 
+variable	scale equal (${delta}/v_volatom+1)^(1/3)
+
+# set up 8 atom InP zincblende unit cell
+
+lattice diamond ${amin}
+
+region		box prism &
+	 	0 1 &
+		0 1 &
+		0 1 &
+		0 0 0
+
+create_box	2 box
+
+create_atoms	1	box       &
+			basis 5 2 &
+			basis 6 2 &
+			basis 7 2 &
+			basis 8 2
+
+mass 		1 114.76
+mass 		2 30.98
+
+# choose potential
+
+pair_style 	vashishta/table 100000 0.2
+pair_coeff 	* * InP.vashishta In P
+
+# setup neighbor style
+
+neighbor 	1.0 nsq
+neigh_modify 	once no every 1 delay 0 check yes
+
+# setup output
+
+thermo_style 	custom step temp pe press vol
+thermo_modify 	norm no
+variable 	volatom equal vol/atoms
+variable 	eatom equal pe/atoms
+print 		"# Volume [A^3/atom] Energy [eV/atom]" file ${evsvolfile}
+
+# loop over range of volumes
+
+label 		loop
+variable 	i loop ${ndelta}
+
+change_box 	all x scale ${scale} y scale ${scale} z scale ${scale} remap
+
+# calculate energy
+# no energy minimization needed for zincblende
+ 
+run 		0
+print 		"${volatom} ${eatom}" append ${evsvolfile}
+
+next 		i
+jump 		SELF loop

examples/vashishta/in.vashishta.table.sio2

@@ -0,0 +1,30 @@
+# test Vashishta potential for quartz
+
+units		metal
+boundary	p p p
+
+variable	ntable index 100000
+
+atom_style	atomic
+
+read_data	data.quartz
+
+replicate       4 4 4
+velocity	all create 2000.0 277387 mom yes
+displace_atoms	all move 0.05 0.9 0.4 units box
+
+pair_style 	vashishta/table ${ntable} 0.2
+pair_coeff	* *  SiO.1990.vashishta Si O
+
+neighbor	0.3 bin
+neigh_modify	delay 10
+
+fix		1 all nve
+thermo		10
+timestep	0.001
+
+#dump		1 all cfg 10 *.cfg mass type xs ys zs vx vy vz fx fy fz
+#dump_modify	1 element Si O
+
+run		100
+

examples/vashishta/log.13Sep16.vashishta.sio2.g++.1

@@ -0,0 +1,86 @@
+LAMMPS (7 Sep 2016)
+# test Vashishta potential for quartz
+
+units		metal
+boundary	p p p
+
+atom_style	atomic
+
+read_data	data.quartz
+  triclinic box = (0 0 0) to (4.9134 4.25513 5.4052) with tilt (-2.4567 0 0)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  9 atoms
+
+replicate       4 4 4
+  triclinic box = (0 0 0) to (19.6536 17.0205 21.6208) with tilt (-9.8268 0 0)
+  1 by 1 by 1 MPI processor grid
+  576 atoms
+velocity	all create 2000.0 277387 mom yes
+displace_atoms	all move 0.05 0.9 0.4 units box
+
+pair_style 	vashishta
+pair_coeff	* *  SiO.1990.vashishta Si O
+Reading potential file SiO.1990.vashishta with DATE: 2015-10-14
+
+neighbor	0.3 bin
+neigh_modify	delay 10
+
+fix		1 all nve
+thermo		10
+timestep	0.001
+
+#dump		1 all cfg 10 *.cfg mass type xs ys zs vx vy vz fx fy fz
+#dump_modify	1 element Si O
+
+run		100
+Neighbor list info ...
+  1 neighbor list requests
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 10.3
+  ghost atom cutoff = 10.3
+  binsize = 5.15 -> bins = 6 4 5
+Memory usage per processor = 2.54081 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+       0         2000    -5280.875            0   -5132.2259   -20502.321 
+      10    895.65237    -5198.402            0    -5131.833    419.34676 
+      20    932.93463   -5201.1569            0   -5131.8169   -21407.961 
+      30    936.09591   -5201.3998            0   -5131.8248   -32531.168 
+      40    930.05159   -5201.0073            0   -5131.8816   -46445.212 
+      50    904.64676    -5199.062            0   -5131.8245   -31402.385 
+      60    1005.5353   -5206.5725            0   -5131.8365   -29790.442 
+      70    941.02343   -5201.7644            0   -5131.8232   -23046.796 
+      80    1020.1044   -5207.6763            0   -5131.8574   -13488.675 
+      90    912.75535    -5199.651            0   -5131.8108    2715.5897 
+     100    998.97588   -5206.1008            0   -5131.8523    6024.3651 
+Loop time of 2.14363 on 1 procs for 100 steps with 576 atoms
+
+Performance: 4.031 ns/day, 5.955 hours/ns, 46.650 timesteps/s
+99.9% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 2.0632     | 2.0632     | 2.0632     |   0.0 | 96.25
+Neigh   | 0.074735   | 0.074735   | 0.074735   |   0.0 |  3.49
+Comm    | 0.0039496  | 0.0039496  | 0.0039496  |   0.0 |  0.18
+Output  | 0.00013208 | 0.00013208 | 0.00013208 |   0.0 |  0.01
+Modify  | 0.00093484 | 0.00093484 | 0.00093484 |   0.0 |  0.04
+Other   |            | 0.0006742  |            |       |  0.03
+
+Nlocal:    576 ave 576 max 576 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    4926 ave 4926 max 4926 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs:  210470 ave 210470 max 210470 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 210470
+Ave neighs/atom = 365.399
+Neighbor list builds = 10
+Dangerous builds = 10
+
+Total wall time: 0:00:02

examples/vashishta/log.13Sep16.vashishta.sio2.g++.4

@@ -0,0 +1,86 @@
+LAMMPS (7 Sep 2016)
+# test Vashishta potential for quartz
+
+units		metal
+boundary	p p p
+
+atom_style	atomic
+
+read_data	data.quartz
+  triclinic box = (0 0 0) to (4.9134 4.25513 5.4052) with tilt (-2.4567 0 0)
+  2 by 1 by 2 MPI processor grid
+  reading atoms ...
+  9 atoms
+
+replicate       4 4 4
+  triclinic box = (0 0 0) to (19.6536 17.0205 21.6208) with tilt (-9.8268 0 0)
+  2 by 1 by 2 MPI processor grid
+  576 atoms
+velocity	all create 2000.0 277387 mom yes
+displace_atoms	all move 0.05 0.9 0.4 units box
+
+pair_style 	vashishta
+pair_coeff	* *  SiO.1990.vashishta Si O
+Reading potential file SiO.1990.vashishta with DATE: 2015-10-14
+
+neighbor	0.3 bin
+neigh_modify	delay 10
+
+fix		1 all nve
+thermo		10
+timestep	0.001
+
+#dump		1 all cfg 10 *.cfg mass type xs ys zs vx vy vz fx fy fz
+#dump_modify	1 element Si O
+
+run		100
+Neighbor list info ...
+  1 neighbor list requests
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 10.3
+  ghost atom cutoff = 10.3
+  binsize = 5.15 -> bins = 6 4 5
+Memory usage per processor = 2.50221 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+       0         2000    -5280.875            0   -5132.2259   -20502.321 
+      10    895.65237    -5198.402            0    -5131.833    419.34676 
+      20    932.93463   -5201.1569            0   -5131.8169   -21407.961 
+      30    936.09591   -5201.3998            0   -5131.8248   -32531.168 
+      40    930.05159   -5201.0073            0   -5131.8816   -46445.212 
+      50    904.64676    -5199.062            0   -5131.8245   -31402.385 
+      60    1005.5353   -5206.5725            0   -5131.8365   -29790.442 
+      70    941.02343   -5201.7644            0   -5131.8232   -23046.796 
+      80    1020.1044   -5207.6763            0   -5131.8574   -13488.675 
+      90    912.75535    -5199.651            0   -5131.8108    2715.5897 
+     100    998.97588   -5206.1008            0   -5131.8523    6024.3651 
+Loop time of 0.595482 on 4 procs for 100 steps with 576 atoms
+
+Performance: 14.509 ns/day, 1.654 hours/ns, 167.931 timesteps/s
+99.7% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.5197     | 0.52697    | 0.53712    |   0.9 | 88.49
+Neigh   | 0.017602   | 0.017907   | 0.018271   |   0.2 |  3.01
+Comm    | 0.039021   | 0.049564   | 0.057245   |   3.0 |  8.32
+Output  | 0.00021839 | 0.00024223 | 0.00028372 |   0.2 |  0.04
+Modify  | 0.00027037 | 0.00027883 | 0.00028706 |   0.0 |  0.05
+Other   |            | 0.0005233  |            |       |  0.09
+
+Nlocal:    144 ave 146 max 143 min
+Histogram: 2 0 0 1 0 0 0 0 0 1
+Nghost:    3031 ave 3032 max 3030 min
+Histogram: 1 0 0 0 0 2 0 0 0 1
+Neighs:    0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs:  52617.5 ave 53258 max 52208 min
+Histogram: 2 0 0 0 1 0 0 0 0 1
+
+Total # of neighbors = 210470
+Ave neighs/atom = 365.399
+Neighbor list builds = 10
+Dangerous builds = 10
+
+Total wall time: 0:00:00

examples/vashishta/log.13Sep16.vashishta.table.sio2.g++.1

@@ -0,0 +1,89 @@
+LAMMPS (7 Sep 2016)
+# test Vashishta potential for quartz
+
+units		metal
+boundary	p p p
+
+variable	ntable index 100000
+
+atom_style	atomic
+
+read_data	data.quartz
+  triclinic box = (0 0 0) to (4.9134 4.25513 5.4052) with tilt (-2.4567 0 0)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  9 atoms
+
+replicate       4 4 4
+  triclinic box = (0 0 0) to (19.6536 17.0205 21.6208) with tilt (-9.8268 0 0)
+  1 by 1 by 1 MPI processor grid
+  576 atoms
+velocity	all create 2000.0 277387 mom yes
+displace_atoms	all move 0.05 0.9 0.4 units box
+
+pair_style 	vashishta/table ${ntable} 0.2
+pair_style 	vashishta/table 100000 0.2
+pair_coeff	* *  SiO.1990.vashishta Si O
+Reading potential file SiO.1990.vashishta with DATE: 2015-10-14
+
+neighbor	0.3 bin
+neigh_modify	delay 10
+
+fix		1 all nve
+thermo		10
+timestep	0.001
+
+#dump		1 all cfg 10 *.cfg mass type xs ys zs vx vy vz fx fy fz
+#dump_modify	1 element Si O
+
+run		100
+Neighbor list info ...
+  1 neighbor list requests
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 10.3
+  ghost atom cutoff = 10.3
+  binsize = 5.15 -> bins = 6 4 5
+Memory usage per processor = 8.64433 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+       0         2000   -5280.8748            0   -5132.2257    -20501.94 
+      10    895.65274   -5198.4018            0   -5131.8328     419.5556 
+      20    932.93469   -5201.1567            0   -5131.8167    -21407.92 
+      30     936.0957   -5201.3996            0   -5131.8246    -32531.15 
+      40    930.05185   -5201.0072            0   -5131.8815   -46445.195 
+      50     904.6467   -5199.0618            0   -5131.8243   -31402.296 
+      60    1005.5353   -5206.5723            0   -5131.8363   -29790.426 
+      70    941.02343   -5201.7642            0   -5131.8231   -23046.844 
+      80    1020.1046   -5207.6761            0   -5131.8572   -13488.691 
+      90    912.75537   -5199.6508            0   -5131.8106    2715.7189 
+     100    998.97595   -5206.1006            0   -5131.8521    6024.5628 
+Loop time of 0.558684 on 1 procs for 100 steps with 576 atoms
+
+Performance: 15.465 ns/day, 1.552 hours/ns, 178.992 timesteps/s
+99.9% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.47882    | 0.47882    | 0.47882    |   0.0 | 85.71
+Neigh   | 0.07425    | 0.07425    | 0.07425    |   0.0 | 13.29
+Comm    | 0.0038991  | 0.0038991  | 0.0038991  |   0.0 |  0.70
+Output  | 0.00013018 | 0.00013018 | 0.00013018 |   0.0 |  0.02
+Modify  | 0.00092959 | 0.00092959 | 0.00092959 |   0.0 |  0.17
+Other   |            | 0.0006537  |            |       |  0.12
+
+Nlocal:    576 ave 576 max 576 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    4926 ave 4926 max 4926 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs:  210470 ave 210470 max 210470 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 210470
+Ave neighs/atom = 365.399
+Neighbor list builds = 10
+Dangerous builds = 10
+
+Total wall time: 0:00:00

examples/vashishta/log.13Sep16.vashishta.table.sio2.g++.4

@@ -0,0 +1,89 @@
+LAMMPS (7 Sep 2016)
+# test Vashishta potential for quartz
+
+units		metal
+boundary	p p p
+
+variable	ntable index 100000
+
+atom_style	atomic
+
+read_data	data.quartz
+  triclinic box = (0 0 0) to (4.9134 4.25513 5.4052) with tilt (-2.4567 0 0)
+  2 by 1 by 2 MPI processor grid
+  reading atoms ...
+  9 atoms
+
+replicate       4 4 4
+  triclinic box = (0 0 0) to (19.6536 17.0205 21.6208) with tilt (-9.8268 0 0)
+  2 by 1 by 2 MPI processor grid
+  576 atoms
+velocity	all create 2000.0 277387 mom yes
+displace_atoms	all move 0.05 0.9 0.4 units box
+
+pair_style 	vashishta/table ${ntable} 0.2
+pair_style 	vashishta/table 100000 0.2
+pair_coeff	* *  SiO.1990.vashishta Si O
+Reading potential file SiO.1990.vashishta with DATE: 2015-10-14
+
+neighbor	0.3 bin
+neigh_modify	delay 10
+
+fix		1 all nve
+thermo		10
+timestep	0.001
+
+#dump		1 all cfg 10 *.cfg mass type xs ys zs vx vy vz fx fy fz
+#dump_modify	1 element Si O
+
+run		100
+Neighbor list info ...
+  1 neighbor list requests
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 10.3
+  ghost atom cutoff = 10.3
+  binsize = 5.15 -> bins = 6 4 5
+Memory usage per processor = 8.60573 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+       0         2000   -5280.8748            0   -5132.2257    -20501.94 
+      10    895.65274   -5198.4018            0   -5131.8328     419.5556 
+      20    932.93469   -5201.1567            0   -5131.8167    -21407.92 
+      30     936.0957   -5201.3996            0   -5131.8246    -32531.15 
+      40    930.05185   -5201.0072            0   -5131.8815   -46445.195 
+      50     904.6467   -5199.0618            0   -5131.8243   -31402.296 
+      60    1005.5353   -5206.5723            0   -5131.8363   -29790.426 
+      70    941.02343   -5201.7642            0   -5131.8231   -23046.844 
+      80    1020.1046   -5207.6761            0   -5131.8572   -13488.691 
+      90    912.75537   -5199.6508            0   -5131.8106    2715.7189 
+     100    998.97595   -5206.1006            0   -5131.8521    6024.5628 
+Loop time of 0.168748 on 4 procs for 100 steps with 576 atoms
+
+Performance: 51.201 ns/day, 0.469 hours/ns, 592.599 timesteps/s
+99.7% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.12804    | 0.13513    | 0.1384     |   1.1 | 80.08
+Neigh   | 0.01754    | 0.017732   | 0.017853   |   0.1 | 10.51
+Comm    | 0.011786   | 0.014872   | 0.021839   |   3.3 |  8.81
+Output  | 0.00026298 | 0.00027776 | 0.00031996 |   0.1 |  0.16
+Modify  | 0.00025988 | 0.00027919 | 0.00029302 |   0.1 |  0.17
+Other   |            | 0.0004623  |            |       |  0.27
+
+Nlocal:    144 ave 146 max 143 min
+Histogram: 2 0 0 1 0 0 0 0 0 1
+Nghost:    3031 ave 3032 max 3030 min
+Histogram: 1 0 0 0 0 2 0 0 0 1
+Neighs:    0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs:  52617.5 ave 53258 max 52208 min
+Histogram: 2 0 0 0 1 0 0 0 0 1
+
+Total # of neighbors = 210470
+Ave neighs/atom = 365.399
+Neighbor list builds = 10
+Dangerous builds = 10
+
+Total wall time: 0:00:00