diff --git a/examples/latte/in.latte.water.ch4.consecutive.md b/examples/latte/in.latte.multiple
similarity index 100%
rename from examples/latte/in.latte.water.ch4.consecutive.md
rename to examples/latte/in.latte.multiple
diff --git a/examples/latte/latte.in b/examples/latte/latte.in
index de905f411e552a9639c7fb774e6b254a5baa7a19..f927313457cafdf39b762db9b73ec10dd77a82ab 100644
--- a/examples/latte/latte.in
+++ b/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
diff --git a/examples/latte/log.21Jun18.latte.multiple.g++.1 b/examples/latte/log.21Jun18.latte.multiple.g++.1
new file mode 100644
index 0000000000000000000000000000000000000000..2c624e4371277f587328241857e38a7e354e719a
--- /dev/null
+++ b/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
diff --git a/lib/latte/Install.py b/lib/latte/Install.py
index 82936ecda4b248bfafc81c116d5eedcb7effec0b..b9500a899676c99ea0f814c82c1d2ab2f4025cbd 100644
--- a/lib/latte/Install.py
+++ b/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)
diff --git a/src/LATTE/fix_latte.cpp b/src/LATTE/fix_latte.cpp
index 4a3fc81f518393351cafa9b0b50f051280c9f358..37205040e2ddc93957253c1e341354644d72c388 100644
--- a/src/LATTE/fix_latte.cpp
+++ b/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");