Added boxrel example and simplified latte.in

examples/latte/data.graphene.boxrel

+ LAMMPS Description
+ 
+          32 atoms
+ 
+           1 atom types
+ 
+   0.0000000000000000        10.000000000000000      xlo xhi
+   0.0000000000000000        8.0000000000000000      ylo yhi
+   0.0000000000000000        20.000000000000000      zlo zhi
+   4.8985871965894128E-016   1.2246467991473533E-015   1.2246467991473533E-015 xy xz yz
+ 
+ Masses
+ 
+              1   12.010000000000000     
+ 
+ Atoms
+ 
+    1    1    1   0.0   4.93100   4.25000   0.00500
+    2    1    1   0.0   8.62100   2.12100   0.14000
+    3    1    1   0.0   3.70700   2.12600   0.14700
+    4    1    1   0.0   7.38200   4.25400   0.07800
+    5    1    1   0.0   2.47900   4.25400   0.08000
+    6    1    1   0.0   6.15800   6.37400  -0.01000
+    7    1    1   0.0   1.23700   6.38300   0.06600
+    8    1    1   0.0   1.24000   2.12100   0.14600
+    9    1    1   0.0   6.15500   2.12600   0.12900
+   10    1    1   0.0   0.00700   4.25200   0.12200
+   11    1    1   0.0   8.62100   6.38500   0.04100
+   12    1    1   0.0   3.70000   6.37400  -0.01000
+   13    1    1   0.0   0.00600   1.41600   0.13000
+   14    1    1   0.0   4.93000   1.40800   0.14700
+   15    1    1   0.0   8.61800   3.54600   0.11500
+   16    1    1   0.0   3.70800   3.55300   0.08400
+   17    1    1   0.0   7.39400   5.68000   0.03500
+   18    1    1   0.0   2.46500   5.68000   0.03500
+   19    1    1   0.0   6.16000   7.80500   0.02700
+   20    1    1   0.0   1.23800   7.81100   0.06000
+   21    1    1   0.0   2.47300   1.41800   0.16100
+   22    1    1   0.0   7.38900   1.41700   0.14800
+   23    1    1   0.0   1.24200   3.54700   0.12600
+   24    1    1   0.0   6.15300   3.55300   0.07400
+   25    1    1   0.0   0.00700   5.67800   0.09700
+   26    1    1   0.0   4.93100   5.66800  -0.03100
+   27    1    1   0.0   8.62000   7.81300   0.03900
+   28    1    1   0.0   3.70100   7.80200   0.03700
+   29    1    1   0.0   0.00700  -0.01000   0.08900
+   30    1    1   0.0   4.93100  -0.01500   0.16100
+   31    1    1   0.0   2.47300  -0.01200   0.14400
+   32    1    1   0.0   7.38900  -0.01300   0.14800

examples/latte/in.graphene.boxrel

+# Simple water model with LATTE
+
+units		metal
+atom_style	full
+atom_modify     sort 0 0.0    # turn off sorting of the coordinates
+
+read_data       data.graphene.boxrel
+
+# replicate system if requested
+
+variable	x index 1
+variable	y index 1
+variable	z index 1
+
+variable        nrep equal v_x*v_y*v_z
+if              "${nrep} > 1" then "replicate $x $y $z"
+
+# initialize system
+
+velocity	all create 0.0 87287 loop geom
+
+pair_style      zero 1.0
+pair_coeff	* *  
+
+neighbor	1.0 bin
+neigh_modify    every 1 delay 0 check yes 
+
+timestep        0.00025
+
+fix 1 all box/relax iso 0.0 vmax 0.001
+
+fix             2 all latte NULL
+fix_modify      2 energy yes
+
+thermo_style    custom   etotal
+
+# minimization
+
+thermo          1
+fix 3 all print 1 "Total Energy ="
+min_style cg
+min_modify dmax 0.1
+min_modify line quadratic
+minimize        1.0e-4 1.0e-4 10000 10000

examples/latte/latte.in

@@ -9,9 +9,8 @@ LATTE INPUT FILE
 
 #General controls
 CONTROL{
-  xControl= 1
+  XCONTROL= 1
   BASISTYPE= NONORTHO
-  COORDSFILE= "./coords.dat"
   PARAMPATH= "./TBparam"
   KBT= 0.0
   ENTROPYKIND= 1
@@ -33,8 +32,3 @@ CONTROL{
   KON= 0
 }
 
-#Controls for QMD (if using lammps MAXITER must be set to -1)
-MDCONTROL{
-  MAXITER= -1
-}
-