small changes to last LATTE PR, including xControl to upper case

examples/latte/latte.in

@@ -9,7 +9,7 @@ LATTE INPUT FILE
 
 #General controls
 CONTROL{
-  xControl= 1
+  XCONTROL= 1
   BASISTYPE= NONORTHO
   PARAMPATH= "./TBparam"
   KBT= 0.0

examples/latte/log.21Jun18.latte.multiple.g++.1

@@ -0,0 +1,171 @@
+LAMMPS (22 Jun 2018)
+units           metal
+atom_style      full
+atom_modify     sort 0 0.0    # turn off sorting of the coordinates
+
+read_data       data.water
+  orthogonal box = (0 0 0) to (6.267 6.267 6.267)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  24 atoms
+  0 = max # of 1-2 neighbors
+  0 = max # of 1-3 neighbors
+  0 = max # of 1-4 neighbors
+  1 = max # of special neighbors
+
+# 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 nve
+fix             2 all latte NULL
+fix_modify      2 energy yes
+
+thermo_style    custom step temp pe etotal press
+
+# dynamics
+
+thermo          10
+run             10
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 2
+  ghost atom cutoff = 2
+  binsize = 1, bins = 7 7 7
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair zero, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 5.629 | 5.629 | 5.629 Mbytes
+Step Temp PotEng TotEng Press 
+       0            0   -104.95596   -104.95596    48235.442 
+      10    336.53107   -105.96027   -104.95977    97996.851 
+Loop time of 0.912921 on 1 procs for 10 steps with 24 atoms
+
+Performance: 0.237 ns/day, 101.436 hours/ns, 10.954 timesteps/s
+6614.5% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 4.3392e-05 | 4.3392e-05 | 4.3392e-05 |   0.0 |  0.00
+Bond    | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0.00036955 | 0.00036955 | 0.00036955 |   0.0 |  0.04
+Output  | 9.799e-05  | 9.799e-05  | 9.799e-05  |   0.0 |  0.01
+Modify  | 0.91199    | 0.91199    | 0.91199    |   0.0 | 99.90
+Other   |            | 0.0003812  |            |       |  0.04
+
+Nlocal:    24 ave 24 max 24 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    71 ave 71 max 71 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    37 ave 37 max 37 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 37
+Ave neighs/atom = 1.54167
+Ave special neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+
+# Clear up previus calculation
+
+clear
+
+# simple CH4 molecule with LATTE
+
+units           metal
+atom_style      full
+atom_modify     sort 0 0.0    # turn off sorting of the coordinates
+
+read_data       data.ch4
+  triclinic box = (0 0 0) to (19.523 12.758 11.692) with tilt (0 0 0)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  5 atoms
+  0 = max # of 1-2 neighbors
+  0 = max # of 1-3 neighbors
+  0 = max # of 1-4 neighbors
+  1 = max # of special neighbors
+
+# 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 nve
+
+fix             2 all latte NULL
+fix_modify      2 energy yes
+
+thermo_style    custom step temp pe etotal press
+
+# dynamics
+
+thermo          10
+run             10
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 2
+  ghost atom cutoff = 2
+  binsize = 1, bins = 20 13 12
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair zero, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton/tri
+      stencil: half/bin/3d/newton/tri
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 5.651 | 5.651 | 5.651 Mbytes
+Step Temp PotEng TotEng Press 
+       0            0   -23.980353   -23.980353    348.02716 
+      10    19.123149   -23.990297    -23.98041    18.774332 
+Loop time of 0.0415399 on 1 procs for 10 steps with 5 atoms
+
+Performance: 5.200 ns/day, 4.616 hours/ns, 240.732 timesteps/s
+6674.9% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 5.722e-06  | 5.722e-06  | 5.722e-06  |   0.0 |  0.01
+Bond    | 7.6294e-06 | 7.6294e-06 | 7.6294e-06 |   0.0 |  0.02
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 |   0.0 |  0.04
+Output  | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 |   0.0 |  0.05
+Modify  | 0.041394   | 0.041394   | 0.041394   |   0.0 | 99.65
+Other   |            | 9.322e-05  |            |       |  0.22
+
+Nlocal:    5 ave 5 max 5 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    7 ave 7 max 7 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    10 ave 10 max 10 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 10
+Ave neighs/atom = 2
+Ave special neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+
+Total wall time: 0:00:01

lib/latte/Install.py

@@ -144,7 +144,7 @@ if buildflag:
   print("Downloading LATTE ...")
   geturl(url,"LATTE.tar.gz")
 
-  print("Unpacking LATTE zipfile ...")
+  print("Unpacking LATTE ...")
   if os.path.exists(lattedir):
     cmd = 'rm -rf "%s"' % lattedir
     subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)

src/LATTE/fix_latte.cpp

@@ -42,6 +42,7 @@ extern "C" {
   int latte_abiversion();
 }
 
+#define ABIVERSION 20180622
 #define INVOKED_PERATOM 8
 
 /* ---------------------------------------------------------------------- */
@@ -55,7 +56,7 @@ FixLatte::FixLatte(LAMMPS *lmp, int narg, char **arg) :
   if (comm->nprocs != 1)
     error->all(FLERR,"Fix latte currently runs only in serial");
 
-  if (20180622 != latte_abiversion())
+  if (latte_abiversion() != ABIVERSION)
     error->all(FLERR,"LAMMPS is linked against incompatible LATTE library");
 
   if (narg != 4) error->all(FLERR,"Illegal fix latte command");