diff --git a/examples/QUANTUM/LATTE/README b/examples/QUANTUM/LATTE/README
index 072210342f..fce8a1d212 100644
--- a/examples/QUANTUM/LATTE/README
+++ b/examples/QUANTUM/LATTE/README
@@ -10,35 +10,34 @@ Step 4: run the water AIMD problem for a few steps
 
 Step 1: build LAMMPS
 
-The molecule and kspace packages are needed for the 2-water test
-problem.  Copy the final LAMMPS executable into the
-examples/QUANTUM/PySCF directory.
+The molecule package is needed.  Copy the final LAMMPS executable into
+the examples/QUANTUM/LATTE directory.
 
 Traditional make:
 
 % cd ~/lammps/lib/mdi
 % python Install.py -m mpi
 % cd ~/lammps/src
-% make yes-mdi yes-molecule yes-kspace
+% make yes-mdi yes-molecule
 % make -j mpi
-% cp lmp_mpi ~/lammps/examples/QUANTUM/PySCF
+% cp lmp_mpi ~/lammps/examples/QUANTUM/LATTE
 
 CMake:
 
 % cd ~/lammps
 % mkdir build; cd build
-% cmake -D PKG_MDI=yes -D PKG_MOLECULE=yes -D PKG_KSPACE=yes ../cmake
+% cmake -DPKG_MDI=yes -DPKG_MOLECULE=yes ../cmake
 % make -j
-% cp lmp ~/lammps/examples/QUANTUM/PySCF/lmp_mpi
+% cp lmp ~/lammps/examples/QUANTUM/LATTE/lmp_mpi
 
 ---------------------------------
 ---------------------------------
 
-Step 2: install the MDI code coupling package
+Step 2: download/build MDI code coupling package
 
-(a) grab the MDI Git repo
+(a) clone the MDI Git repo
 
-% mkdir git; cd mdi
+% mkdir mdi; cd mdi
 % git clone git@github.com:MolSSI-MDI/MDI_Library.git git
 
 (b) build MDI
@@ -48,8 +47,8 @@ Step 2: install the MDI code coupling package
 % cmake ..
 % make -j
 
-(c) Add something similar to the following to your .bashrc or .cshrc
-file so that Python can find MDI:
+(c) Add a line like this to your ~/.bashrc or ~/.cshrc file so that
+Python can find MDI:
 
 For bash:
 
@@ -66,91 +65,84 @@ For (t)csh:
 
 Step 3: download/build LATTE
 
-(a) download/build LATTE on your box
+(a) clone the skimLATTE repo
 
-NOTE: add instructions here
+% mkdir latte; cd latte
+% git clone git@github.com:lanl/LATTE.git git
 
-(b) Add something similar to the following to your .bashrc or .cshrc
-file so that Python can find PySCF:
+(b) build LATTE as a shared library
+
+% cd ~/latte/git
+% mkdir build; cd build
+% cmake -DBUILD_SHARED_LIBS=on ../cmake
+% make
+
+(c) Add a line like this to your ~/.bashrc or ~/.cshrc file so that
+the liblatte.so file can be found:
 
 For bash:
 
-% export PYTHONPATH="$PYTHONPATH:/home/sjplimp/pyscf/git"
+% export LD_LIBRARY_PATH="${LD_LIBRARY_PATH}:/home/sjplimp/latte/git/build"
 % hash -r
 
 For (t)csh:
 
-% setenv PYTHONPATH ${PYTHONPATH}:/home/sjplimp/pyscf/git
+% setenv LD_LIBRARY_PATH ${LD_LIBRARY_PATH}:/home/sjplimp/latte/git/build
 % rehash
 
-(c) Check that you can import the 4 Python modules which the script
-that wraps PySCF will need:
-
-% python
->>> import numpy as np
->>> from mpi4py import MPI
->>> import MDI_Library as mdi
->>> import pyscf
-
 ---------------------------------
 ---------------------------------
 
-Step 4: run the water AIMD problem for a few steps
+Step 4: perform test runs in any of 3 modes
 
-% cd ~/lammps/examples/QUANTUM/LATTE
+These tests are in lammps/examples/QUANTUM/LATTE
 
-# Run with TCP: 1 proc each
+in.ch4 = AIMD with CH4 molecule
+in.graphene = AIMD with graphene
+in.series = series of 3 UO2 conformations
+in.sucrose = AIMD of sucrose molecule
+in.uo2 = two molecules of UO2
+in.water = eight water molecules
 
-% lmp_mpi -mdi "-name LMP -role DRIVER -method TCP -port 8021" -log log.water.tcp.1 -in in.water &
+** run 2 executables with TCP/IP, 1 proc each
 
-% python latte_mdi.py -mdi "-name LATTE -role ENGINE -method TCP -port 8021 -hostname localhost" latte.in.water
+lmp_mpi -mdi "-name LMP -role DRIVER -method TCP -port 8021" -log log.water.tcp.1 -in in.water &
+python latte_mdi.py -mdi "-name LATTE -role ENGINE -method TCP -port 8021 -hostname localhost" latte.in.water
 
-# Run with MPI: 1 proc each
+lmp_mpi -mdi "-name LMP -role DRIVER -method TCP -port 8021" -log log.uo2.tcp.1 -in in.uo2 &
+python latte_mdi.py -mdi "-name LATTE -role ENGINE -method TCP -port 8021 -hostname localhost" latte.in.uo2
 
-% mpirun -np 1 lmp_mpi -mdi "-name LMP -role DRIVER -method MPI" -log log.water.mpi.1 -in in.water : -np 1 python latte_mdi.py -mdi "-name LATTE -role ENGINE -method MPI" latte.in.water
+lmp_mpi -mdi "-name LMP -role DRIVER -method TCP -port 8021" -log log.series.tcp.1 -in in.series &
+python latte_mdi.py -mdi "-name LATTE -role ENGINE -method TCP -port 8021 -hostname localhost" latte.in.uo2
 
-# Run in plugin mode: 1 proc
+** run 2 executables with MPI, 1 proc each
 
-% lmp_mpi -mdi "-name LMP -role DRIVER -method LINK -plugin_path /home/sjplimp/lammps/git/examples/QUANTUM/LATTE" -log log.water.plugin.1 -in in.water.plugin
+mpirun -np 1 lmp_mpi -mdi "-name LMP -role DRIVER -method MPI" -log log.water.mpi.1 -in in.water : -np 1 python latte_mdi.py -mdi "-name LATTE -role ENGINE -method MPI" latte.in.water
 
----------------------------------
----------------------------------
+mpirun -np 1 lmp_mpi -mdi "-name LMP -role DRIVER -method MPI" -log log.water.min.mpi.1 -in in.water.min : -np 1 python latte_mdi.py -mdi "-name LATTE -role ENGINE -method MPI" latte.in.generic
 
-Step 5: run the UO2 AIMD problem for a few steps
+mpirun -np 1 lmp_mpi -mdi "-name LMP -role DRIVER -method MPI" -log log.uo2.mpi.1 -in in.uo2 : -np 1 python latte_mdi.py -mdi "-name LATTE -role ENGINE -method MPI" latte.in.uo2
 
-% cd ~/lammps/examples/QUANTUM/LATTE
+mpirun -np 1 lmp_mpi -mdi "-name LMP -role DRIVER -method MPI" -log log.ch4.mpi.1 -in in.ch4 : -np 1 python latte_mdi.py -mdi "-name LATTE -role ENGINE -method MPI" latte.in.generic
 
-# Run with TCP: 1 proc each
+mpirun -np 1 lmp_mpi -mdi "-name LMP -role DRIVER -method MPI" -log log.sucrose.mpi.1 -in in.sucrose : -np 1 python latte_mdi.py -mdi "-name LATTE -role ENGINE -method MPI" latte.in.generic
 
-% lmp_mpi -mdi "-name LMP -role DRIVER -method TCP -port 8021" -log log.uo2.tcp.1 -in in.uo2 &
+mpirun -np 1 lmp_mpi -mdi "-name LMP -role DRIVER -method MPI" -log log.graphene.mpi.1 -in in.graphene : -np 1 python latte_mdi.py -mdi "-name LATTE -role ENGINE -method MPI" latte.in.generic
 
-% python latte_mdi.py -mdi "-name LATTE -role ENGINE -method TCP -port 8021 -hostname localhost" latte.in.uo2
+mpirun -np 1 lmp_mpi -mdi "-name LMP -role DRIVER -method MPI" -log log.series.mpi.1 -in in.series : -np 1 python latte_mdi.py -mdi "-name LATTE -role ENGINE -method MPI" latte.in.uo2
 
-# Run with MPI: 1 proc each
+** run LATTE as plugin MDI engine, on 1 proc
 
-% mpirun -np 1 lmp_mpi -mdi "-name LMP -role DRIVER -method MPI" -log log.uo2.mpi.1 -in in.uo2 : -np 1 python latte_mdi.py -mdi "-name LATTE -role ENGINE -method MPI" latte.in.uo2
+lmp_mpi -mdi "-name LMP -role DRIVER -method LINK -plugin_path /home/sjplimp/lammps/git/examples/QUANTUM/LATTE" -log log.water.plugin.1 -in in.water.plugin
 
-# Run in plugin mode: 1 proc
+lmp_mpi -mdi "-name LMP -role DRIVER -method LINK -plugin_path /home/sjplimp/lammps/git/examples/QUANTUM/LATTE" -log log.water.min.plugin.1 -in in.water.min.plugin
 
-% lmp_mpi -mdi "-name LMP -role DRIVER -method LINK -plugin_path /home/sjplimp/lammps/git/examples/QUANTUM/LATTE" -log log.uo2.plugin.1 -in in.uo2.plugin
+lmp_mpi -mdi "-name LMP -role DRIVER -method LINK -plugin_path /home/sjplimp/lammps/git/examples/QUANTUM/LATTE" -log log.uo2.plugin.1 -in in.uo2.plugin
 
----------------------------------
----------------------------------
+lmp_mpi -mdi "-name LMP -role DRIVER -method LINK -plugin_path /home/sjplimp/lammps/git/examples/QUANTUM/LATTE" -log log.ch4.plugin.1 -in in.ch4.plugin
 
-Step 6: run the UO2 series problem
+lmp_mpi -mdi "-name LMP -role DRIVER -method LINK -plugin_path /home/sjplimp/lammps/git/examples/QUANTUM/LATTE" -log log.sucrose.plugin.1 -in in.sucrose.plugin
 
-% cd ~/lammps/examples/QUANTUM/LATTE
+lmp_mpi -mdi "-name LMP -role DRIVER -method LINK -plugin_path /home/sjplimp/lammps/git/examples/QUANTUM/LATTE" -log log.graphene.plugin.1 -in in.graphene.plugin
 
-# Run with TCP: 1 proc each
-
-% lmp_mpi -mdi "-name LMP -role DRIVER -method TCP -port 8021" -log log.series.tcp.1 -in in.series &
-
-% python latte_mdi.py -mdi "-name LATTE -role ENGINE -method TCP -port 8021 -hostname localhost" latte.in.uo2
-
-# Run with MPI: 1 proc each
-
-% mpirun -np 1 lmp_mpi -mdi "-name LMP -role DRIVER -method MPI" -log log.series.mpi.1 -in in.series : -np 1 python latte_mdi.py -mdi "-name LATTE -role ENGINE -method MPI" latte.in.uo2
-
-# Run in plugin mode: 1 proc
-
-% lmp_mpi -mdi "-name LMP -role DRIVER -method LINK -plugin_path /home/sjplimp/lammps/git/examples/QUANTUM/LATTE" -log log.series.plugin.1 -in in.series.plugin
+lmp_mpi -mdi "-name LMP -role DRIVER -method LINK -plugin_path /home/sjplimp/lammps/git/examples/QUANTUM/LATTE" -log log.series.plugin.1 -in in.series.plugin
diff --git a/examples/QUANTUM/LATTE/README.old b/examples/QUANTUM/LATTE/README.old
deleted file mode 100644
index 4636f7c60b..0000000000
--- a/examples/QUANTUM/LATTE/README.old
+++ /dev/null
@@ -1,179 +0,0 @@
-LATTE is a semi-empirical tight-binding quantum code, developed
-primarily at Los Alamos National Labs.
-
-See these links:
-
-  https://www.osti.gov/biblio/1526907-los-alamos-transferable-tight-binding-energetics-latte-version
-  https://github.com/lanl/LATTE
-
-LAMMPS has 2 ways of working with LATTE:
-
-(1) Via its LATTE package and the fix latte command
-    must run LAMMPS on a single processor, it calls LATTE as a library
-
-(2) Via its MDI package and the code-coupling MDI library
-    (a) can run LAMMPS and LATTE as stand-alone codes
-        LAMMPS can be run on any number of procs
-        LATTE must run on a single proc, but can use OpenMP
-    (b) can run LAMMPS with LATTE as a plug-in library
-        must run LAMMPS on a single processor
-
-Examples for use case (1) are in the examples/latte dir.  Use case (2)
-is illustrated in this dir.
-
-NOTE: If you compare MDI runs in this dir to similar fix latte runs in
-examples/latte, the answers for energy and virial will be differnt.
-This is b/c the version of LATTE used by the fix latte command within
-the LATTE package is older than the version of LATTE used here.
-
-------------------
-Building 3 codes needed to run these examples
-
-(1) Download and build MDI
-
-% git clone git@github.com:MolSSI-MDI/MDI_Library.git mdi
-% cd mdi
-% mkdir build; cd build
-% cmake ..           # includes support for all langauges (incl Fortran, Python)
-% make
-
-(2) Download and build LATTE with MDI support
-
-% git clone git@github.com:lanl/LATTE.git latte
-% cd latte
-% git checkout skimLATTE-progress    # goto branch with MDI support
-% cp makefiles/makefile.CHOICES.mdi makefile.CHOICES    # so can now edit
-% edit makefile.CHOICES settings to have these settings:
-  MAKELIB = OFF, SHARED = ON, MDI = ON
-  MDI_PATH must point to CMake build of MDI in (1), 
-    e.g. /home/sjplimp/mdi/build/MDI_Library
-  comment out 2 LIB lines with CUDA-CUDART_LIBRARY
-% make clean
-% make        # creates liblatte.so and LATTE_DOUBLE with support for MDI
-
-(3) Build LAMMPS with its MDI package
-    also with the MOLECULE package for these example scripts
-
-Build with traditional make
-
-% cd lammps/lib/mdi
-% python Install.py -m mpi     # downloads and builds MDI
-% cd ../../src
-% make yes-mdi yes-molecule
-$ make mpi                     # creates lmp_mpi
-
-% mkdir build; cd build
-% cmake -D PKG_MDI=yes -D PKG_MOLECULE=yes ../cmake
-% make                         # creates lmp
-
-Build with CMake
-
-% cd lammps
-% mkdir build; cd build
-% cmake -D PKG_MDI=yes -D PKG_MOLECULE=yes ../cmake
-% make                         # creates lmp
-
-(4) Copy LAMMPS and LATTE executables into this dir
-
-Copy the LAMMPS executable (lmp_mpi or lmp) into this dir as lmp_mpi.
-Copy the LATTE executable LATTE_DOUBLE into this dir.
-The run commands below assume you have done this.
-
-(5) Ensure LD_LIBRARY_PATH includes the dir where MDI was built in (1)
-with its libmdi.so file, e.g. mdi/build/MDI_Library.  This is needed
-so when LATTE_DOUBLE runs as an executable it will able to find
-libmdi.so.
-
-------------------
-Notes on LATTE usage
-
-You must run this version of LATTE on a single MPI processor.
-However, you can use OpenMP with LATTE.  To do this you need to build
-LATTE with OpenMP support by editing the makefile.CHOICES file to
-include -fopenmp with FFLAGS and LINKFLAGS.  Also -lapack and -lblas
-need to be added to LIB, and those libraries must be available on your
-system.  For best performance you should also build LATTE with its
-PROGRESS and BML libraries.  Building those libs is more complex,
-see details here:
-
-https://github.com/lanl/LATTE_SUPER/tree/allMachines/Laptop
-
-At run time, you need to also first set an environment variable for
-the number of OpenMP threads to use, e.g.
-
-% export OMP_NUM_THREADS=12 
-
-By default LATTE reads the latte.in file for its parameters.  That
-file specifies other files LATTE will read.  With MDI, the driver code
-(e.g. LAMMPS) can use the >FNAME command to specify an alternate
-filename to use instead of latte.in.
-
-By default LATTE writes out a log.latte file with info about its
-calculations.  An "OUTFILE= logfile" setting in latte.in can rename
-this file.
-
----------
-Run example #1: AIMD
-
-* Run with MPI: 1 proc each
-
-mpirun -np 1 lmp_mpi -mdi "-name LMP -role DRIVER -method MPI" \
-  -in in.water -log log.water.lammps.mpi : \
-  -np 1 LATTE_DOUBLE -mdi "-name LATTE -role ENGINE -method MPI"
-
-* Run with MPI: 2 procs for LAMMPS, 1 for LATTE
-
-mpirun -np 2 lmp_mpi -mdi "-name LMP -role DRIVER -method MPI" \
-  -in in.water -log log.water.lammps.mpi : \
-  -np 1 LATTE_DOUBLE -mdi "-name LATTE -role ENGINE -method MPI"
-
-* Run in plugin mode: 1 proc
-
-lmp_mpi -mdi \
-  "-name LMP -role DRIVER -method LINK -plugin_path /home/sjplimp/latte/git" \
-  -in in.water.plugin -log log.water.lammps.plugin
-
-NOTE: The -plugin_path needs to point to where LATTE was built in step
-(2).
-
----------
-Run example #2: AIMD
-
-* Run with MPI: 1 proc each
-
-mpirun -np 1 lmp_mpi -mdi "-name LMP -role DRIVER -method MPI" \
-  -in in.aimd -log log.aimd.lammps.mpi : \
-  -np 1 LATTE_DOUBLE -mdi "-name LATTE -role ENGINE -method MPI"
-
-* Run with MPI: 2 procs for LAMMPS, 1 for LATTE
-
-mpirun -np 2 lmp_mpi -mdi "-name LMP -role DRIVER -method MPI" \
-  -in in.aimd -log log.aimd.lammps.mpi : \
-  -np 1 LATTE_DOUBLE -mdi "-name LATTE -role ENGINE -method MPI"
-
-* Run in plugin mode: 1 proc
-
-lmp_mpi -mdi \
-  "-name LMP -role DRIVER -method LINK -plugin_path /home/sjplimp/latte/git" \
-  -in in.aimd.plugin -log log.aimd.lammps.plugin
-
----------
-Run example #3: sequence of configurations
-
-* Run with MPI: 1 proc each
-
-mpirun -np 1 lmp_mpi -mdi "-name LMP -role DRIVER -method MPI" \
-  -in in.series -log log.series.lammps.mpi : \
-  -np 1 LATTE_DOUBLE -mdi "-name LATTE -role ENGINE -method MPI"
-
-* Run with MPI: 2 procs for LAMMPS, 1 for LATTE
-
-mpirun -np 2 lmp_mpi -mdi "-name LMP -role DRIVER -method MPI" \
-  -in in.series -log log.series.lammps.mpi : \
-  -np 1 LATTE_DOUBLE -mdi "-name LATTE -role ENGINE -method MPI"
-
-* Run in plugin mode: 1 proc
-
-lmp_mpi -mdi \
-  "-name LMP -role DRIVER -method LINK -plugin_path /home/sjplimp/latte/git" \
-   -in in.series.plugin -log log.series.lammps.plugin
diff --git a/examples/QUANTUM/LATTE/TBparam_generic/bondints.nonortho b/examples/QUANTUM/LATTE/TBparam_generic/bondints.nonortho
new file mode 100644
index 0000000000..8c1eee76b5
--- /dev/null
+++ b/examples/QUANTUM/LATTE/TBparam_generic/bondints.nonortho
@@ -0,0 +1,36 @@
+Noints= 34
+Element1 Element2  Kind     H0   B1      B2        B3           B4         B5  R1     Rcut H0   B1      B2        B3           B4         B5  R1     Rcut
+N O sss  -11.430028 -2.257346 -1.152844 0.000000 0.000000 1.200000 3.500000 4.000000 0.340064 -1.703613 -0.622348 0.036738 -0.040158 1.200000 3.500000 4.000000 
+N O sps  11.597479 -1.382001 -0.765170 0.000000 0.000000 1.200000 3.500000 4.000000 -0.370946 -1.040947 -0.931097 0.252441 -0.115450 1.200000 3.500000 4.000000 
+O N sps  12.143744 -0.822913 -0.676127 0.000000 0.000000 1.200000 3.500000 4.000000 -0.420014 -1.107918 -0.905594 0.188424 -0.088365 1.200000 3.500000 4.000000 
+N O pps  9.465191 -1.082032 -0.769214 0.000000 0.000000 1.200000 3.500000 4.000000 -0.314073 0.499050 -2.914288 2.067657 -0.738439 1.200000 3.500000 4.000000 
+N O ppp  -4.676789 -2.171480 -0.288002 0.000000 0.000000 1.200000 3.500000 4.000000 0.223937 -1.991867 -0.537630 -0.081270 -0.004130 1.200000 3.500000 4.000000 
+C O sss  -14.369472 -2.077439 -0.875471 0.000000 0.000000 1.200000 3.500000 4.000000 0.375339 -1.547372 -0.642492 0.020614 -0.026699 1.200000 3.500000 4.000000 
+C O sps  9.576296 -1.156217 -0.494803 0.000000 0.000000 1.200000 3.500000 4.000000 -0.373027 -0.776043 -1.019920 0.257539 -0.102838 1.200000 3.500000 4.000000 
+O C sps  14.037374 -1.192632 -0.654572 0.000000 0.000000 1.200000 3.500000 4.000000 -0.458068 -1.035067 -0.937868 0.190562 -0.077841 1.200000 3.500000 4.000000 
+C O pps  9.331152 -0.718120 -0.822100 0.000000 0.000000 1.200000 3.500000 4.000000 -0.322293 0.795473 -3.476601 2.589965 -0.897800 1.200000 3.500000 4.000000 
+C O ppp  -5.334367 -2.263939 -0.204910 0.000000 0.000000 1.200000 3.500000 4.000000 0.244570 -1.922717 -0.573671 -0.057280 -0.004108 1.200000 3.500000 4.000000 
+C N sss  -7.010061 -1.730597 -0.575559 0.000000 0.000000 1.500000 3.500000 4.000000 0.263438 -1.754525 -0.584215 -0.007801 -0.021729 1.500000 3.500000 4.000000 
+C N sps  7.543283 -1.293768 -0.624363 0.000000 0.000000 1.500000 3.500000 4.000000 -0.326609 -1.197485 -0.807786 0.134891 -0.084373 1.500000 3.500000 4.000000 
+N C sps  9.090970 -1.494255 -0.616711 0.000000 0.000000 1.500000 3.500000 4.000000 -0.337943 -1.335442 -0.769693 0.119373 -0.079493 1.500000 3.500000 4.000000 
+C N pps  6.892240 -0.931920 -0.769164 0.000000 0.000000 1.500000 3.500000 4.000000 -0.350240 -0.467439 -1.849316 1.854403 -0.988471 1.500000 3.500000 4.000000 
+C N ppp  -2.903346 -2.149349 -0.253006 0.000000 0.000000 1.500000 3.500000 4.000000 0.158424 -2.114409 -0.582346 -0.051076 -0.006183 1.500000 3.500000 4.000000 
+C C sss  -9.404207 -1.363297 -0.507128 0.000000 0.000000 1.400000 3.500000 4.000000 0.346977 -1.519820 -0.570812 -0.013518 -0.015829 1.400000 3.500000 4.000000 
+C C sps  8.662429 -1.047410 -0.661999 0.000000 0.000000 1.400000 3.500000 4.000000 -0.400467 -0.984048 -0.853949 0.157178 -0.073381 1.400000 3.500000 4.000000 
+C C pps  6.811512 -0.552299 -0.776890 0.000000 0.000000 1.400000 3.500000 4.000000 -0.382417 0.102889 -2.786680 2.646356 -1.134320 1.400000 3.500000 4.000000 
+C C ppp  -3.550127 -1.925572 -0.132715 0.000000 0.000000 1.400000 3.500000 4.000000 0.214357 -1.948923 -0.578323 -0.034356 -0.007257 1.400000 3.500000 4.000000 
+H C sss  -9.072577 -1.393093 -0.430611 0.000000 0.000000 1.100000 3.500000 4.000000 0.416003 -1.459596 -0.654874 0.009140 -0.012658 1.100000 3.500000 4.000000 
+H C sps  8.176008 -0.985177 -0.427403 0.000000 0.000000 1.100000 3.500000 4.000000 -0.495695 -0.901626 -1.007214 0.189808 -0.057087 1.100000 3.500000 4.000000 
+H H sss  -9.340000 -1.145903 -0.391777 0.000000 0.000000 0.750000 3.500000 4.000000 0.575007 -1.391261 -0.778831 0.080209 -0.017759 0.750000 3.500000 4.000000 
+O O sss  -12.737687 -1.851608 -0.666621 0.000000 0.000000 1.200000 3.500000 4.000000 0.296445 -1.911896 -0.663451 0.038054 -0.046608 1.200000 3.500000 4.000000 
+O O sps  13.683050 -1.684554 -0.468349 0.000000 0.000000 1.200000 3.500000 4.000000 -0.362143 -1.285274 -0.939591 0.204641 -0.106438 1.200000 3.500000 4.000000 
+O O pps  9.460772 -1.211748 -0.581016 0.000000 0.000000 1.200000 3.500000 4.000000 -0.312044 0.121814 -2.519352 1.681266 -0.644566 1.200000 3.500000 4.000000 
+O O ppp  -4.494595 -2.709223 -0.284124 0.000000 0.000000 1.200000 3.500000 4.000000 0.193010 -2.168462 -0.580629 -0.105104 0.004891 1.200000 3.500000 4.000000 
+H O sss  -12.230931 -1.808632 -0.421164 0.000000 0.000000 1.000000 3.500000 4.000000 0.404725 -1.702546 -0.707938 0.074904 -0.039922 1.000000 3.500000 4.000000 
+H O sps  9.466088 -1.321262 -0.386336 0.000000 0.000000 1.000000 3.500000 4.000000 -0.447660 -0.952979 -1.163537 0.400616 -0.156965 1.000000 3.500000 4.000000 
+N N sss  -7.710330 -2.365312 -0.525527 0.000000 0.000000 1.500000 3.500000 4.000000 0.231654 -1.879002 -0.572765 -0.004579 -0.031106 1.500000 3.500000 4.000000 
+N N sps  8.222314 -1.612118 -0.690081 0.000000 0.000000 1.500000 3.500000 4.000000 -0.305271 -1.385158 -0.751032 0.114531 -0.090839 1.500000 3.500000 4.000000 
+N N pps  7.178570 -1.176467 -0.571049 0.000000 0.000000 1.500000 3.500000 4.000000 -0.324668 -0.547805 -1.638658 1.495168 -0.827868 1.500000 3.500000 4.000000 
+N N ppp  -2.829344 -2.408049 -0.387709 0.000000 0.000000 1.500000 3.500000 4.000000 0.142909 -2.162036 -0.571942 -0.071640 -0.004682 1.500000 3.500000 4.000000 
+H N sss  -12.095890 -1.519057 -0.277247 0.000000 0.000000 1.000000 3.500000 4.000000 0.446693 -1.500463 -0.657448 0.065741 -0.037004 1.000000 3.500000 4.000000 
+H N sps  9.851338 -1.231616 -0.370836 0.000000 0.000000 1.000000 3.500000 4.000000 -0.501530 -0.785734 -1.123232 0.394878 -0.148501 1.000000 3.500000 4.000000 
diff --git a/examples/QUANTUM/LATTE/TBparam_generic/electrons.dat b/examples/QUANTUM/LATTE/TBparam_generic/electrons.dat
new file mode 100644
index 0000000000..c38fd23ce2
--- /dev/null
+++ b/examples/QUANTUM/LATTE/TBparam_generic/electrons.dat
@@ -0,0 +1,7 @@
+Noelem=  5
+Element   basis    Numel   Es          Ep        Ed          Ef    Mass     HubbardU  Wss        Wpp      Wdd        Wff
+N         sp       5.0    -18.58       -7.09     0.0         0.0   14.0067  15.93      0.0       -0.6950   0.0        0.0
+O         sp       6.0    -23.96       -9.02     0.0         0.0   15.9994  12.15      0.0       -0.7577   0.0        0.0
+H         s       1.0    -6.35        0.0       0.0         0.0    1.0079   12.85  -1.7937     0.0      0.0        0.0
+C         sp       4.0    -13.75       -5.28     0.0         0.0   12.01    10.0    0.0       -0.621    0.0        0.0
+Ti sd 4.0 -5.5 0.0 -3.0 0.0 47.867 10.0 0.0 0.0 0.0 0.0
\ No newline at end of file
diff --git a/examples/QUANTUM/LATTE/TBparam_generic/ppots.nonortho b/examples/QUANTUM/LATTE/TBparam_generic/ppots.nonortho
new file mode 100644
index 0000000000..1b9b66c0a1
--- /dev/null
+++ b/examples/QUANTUM/LATTE/TBparam_generic/ppots.nonortho
@@ -0,0 +1,12 @@
+Nopps= 10
+Ele1  Ele2  A0        A1      A2      A3       A4      A5       A6      C    R1  Rcut
+N O 13.182426 20.050322 -46.806321 38.206953 -12.319656 0.000000 0.000000 0.000000 1.600000 1.700000 
+C N 88.953762 10.294988 -27.706877 22.101434 -6.836438 0.000000 0.000000 0.000000 1.600000 1.700000 
+C O 0.944093 30.116337 -59.608215 45.107654 -13.178839 0.000000 0.000000 0.000000 1.600000 1.700000 
+C H 104.889589 3.971095 -23.823043 26.408093 -11.317522 0.000000 0.000000 0.000000 1.200000 1.300000 
+C C 3.962931 24.467772 -51.156024 39.031644 -11.342979 0.000000 0.000000 0.000000 1.600000 1.700000 
+H H 38.512100 3.887860 -37.769100 57.083500 -34.512200 0.000000 0.000000 0.000000 0.900000 1.000000 
+N N 43.228899 15.004605 -36.621777 29.234888 -8.912743 0.000000 0.000000 0.000000 1.600000 1.700000 
+N H 0.625470 28.081241 -63.414297 53.286361 -17.352234 0.000000 0.000000 0.000000 1.300000 1.400000 
+O O 10.999870 19.303033 -45.747853 37.946431 -11.935755 0.000000 0.000000 0.000000 1.500000 1.600000 
+O H 0.481176 33.175383 -81.158683 74.935408 -26.792315 0.000000 0.000000 0.000000 1.200000 1.300000 
diff --git a/examples/QUANTUM/LATTE/data.ch4 b/examples/QUANTUM/LATTE/data.ch4
new file mode 100644
index 0000000000..fc8d48d244
--- /dev/null
+++ b/examples/QUANTUM/LATTE/data.ch4
@@ -0,0 +1,23 @@
+ LAMMPS Description
+ 
+           5 atoms
+ 
+           2 atom types
+ 
+   0.0000000000000000        19.523000000000000      xlo xhi
+   0.0000000000000000        12.757999999999999      ylo yhi
+   0.0000000000000000        11.692000000000000      zlo zhi
+   0.0000000000000000        0.0000000000000000        0.0000000000000000      xy xz yz
+ 
+ Masses
+ 
+              1   12.010000000000000     
+              2   1.0078250169754028     
+ 
+ Atoms
+ 
+    1    1    1   0.0  -9.16600   2.05200   0.00000
+    2    1    2   0.0  -8.09600   2.05200   0.00000
+    3    1    2   0.0  -9.52300   2.75800  -0.72000
+    4    1    2   0.0  -9.52300   2.32200   0.97200
+    5    1    2   0.0  -9.52300   1.07500  -0.25200
diff --git a/examples/QUANTUM/LATTE/data.graphene b/examples/QUANTUM/LATTE/data.graphene
new file mode 100644
index 0000000000..5455a2eeb6
--- /dev/null
+++ b/examples/QUANTUM/LATTE/data.graphene
@@ -0,0 +1,49 @@
+ 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
diff --git a/examples/QUANTUM/LATTE/data.sucrose b/examples/QUANTUM/LATTE/data.sucrose
new file mode 100644
index 0000000000..aae490cd19
--- /dev/null
+++ b/examples/QUANTUM/LATTE/data.sucrose
@@ -0,0 +1,63 @@
+ LAMMPS Description
+ 
+          45 atoms
+ 
+           3 atom types
+ 
+   0.0000000000000000        17.202999999999999      xlo xhi
+   0.0000000000000000        18.009000000000000      ylo yhi
+   0.0000000000000000        21.643000000000001      zlo zhi
+ 
+ Masses
+ 
+              1   15.9994    
+              2   12.01
+              3   1.0079
+ 
+ Atoms
+ 
+    1    1    1   0.0   8.62700   8.66700  12.48600
+    2    1    1   0.0   9.11200   9.11800  10.27300
+    3    1    1   0.0   8.45700  11.33100  10.49000
+    4    1    1   0.0  11.72600   8.36500  10.66700
+    5    1    1   0.0   8.06500   8.99400   7.93600
+    6    1    2   0.0   9.62800   9.07200  11.59100
+    7    1    3   0.0   9.90900  10.08300  11.89200
+    8    1    2   0.0   9.07000  10.40400   9.64000
+    9    1    1   0.0   6.14600  11.61000   8.00500
+   10    1    1   0.0  11.07200  10.13000   8.37600
+   11    1    1   0.0   6.10200  10.00900  11.62100
+   12    1    2   0.0   8.14000  10.29100   8.45100
+   13    1    3   0.0   8.49000  10.91200   7.62300
+   14    1    1   0.0   7.41500   7.08400  14.43400
+   15    1    2   0.0  10.75100   8.07000  11.65100
+   16    1    3   0.0  11.24000   8.11800  12.63400
+   17    1    2   0.0   7.09000  11.63400  10.17000
+   18    1    3   0.0   7.06900  12.69800   9.91100
+   19    1    2   0.0   7.97200   7.44200  12.14000
+   20    1    3   0.0   7.54700   7.58300  11.13800
+   21    1    1   0.0  11.24900   5.73000  11.78600
+   22    1    2   0.0  10.26800   6.65900  11.37300
+   23    1    3   0.0  10.12300   6.53400  10.29200
+   24    1    2   0.0   6.78400  10.79500   8.95500
+   25    1    3   0.0   6.12100   9.95500   9.19600
+   26    1    2   0.0  10.47500  10.88300   9.39800
+   27    1    3   0.0  10.49500  11.92100   9.06900
+   28    1    3   0.0  11.09100  10.82000  10.30900
+   29    1    2   0.0   8.99100   6.32000  12.11700
+   30    1    3   0.0   9.23100   6.01100  13.14400
+   31    1    2   0.0   6.86600   7.25300  13.14500
+   32    1    3   0.0   6.17700   8.10100  13.15700
+   33    1    3   0.0   6.28900   6.35300  12.94300
+   34    1    2   0.0   6.24000  11.39400  11.39300
+   35    1    3   0.0   6.66500  11.86500  12.28300
+   36    1    3   0.0   5.23100  11.78100  11.26000
+   37    1    1   0.0   8.34300   5.24100  11.48000
+   38    1    3   0.0  12.00100   9.28600  10.78200
+   39    1    3   0.0  12.06300   5.97500  11.33000
+   40    1    3   0.0   6.99600   9.67600  11.79700
+   41    1    3   0.0   7.93700   7.87600  14.60900
+   42    1    3   0.0  10.95500   9.19800   8.60700
+   43    1    3   0.0   5.94400  11.05900   7.24100
+   44    1    3   0.0   7.94900   8.39500   8.68400
+   45    1    3   0.0   8.96400   4.50300  11.48800
diff --git a/examples/QUANTUM/LATTE/in.ch4 b/examples/QUANTUM/LATTE/in.ch4
new file mode 100644
index 0000000000..e90d4a44bf
--- /dev/null
+++ b/examples/QUANTUM/LATTE/in.ch4
@@ -0,0 +1,39 @@
+# simple CH4 model with LATTE
+
+units           metal
+atom_style      full
+
+read_data       data.ch4
+
+# 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 $z"
+
+# initialize system
+
+velocity        all create 0.0 87287 loop geom
+
+pair_style      zero 1.0
+pair_coeff      * *
+
+neighbor        1.0 bin
+neigh_modify    every 1 delay 0 check yes
+
+timestep        0.00025
+
+fix             1 all nve
+
+fix             2 all mdi/qm virial yes elements C H
+fix_modify      2 energy yes
+
+thermo_style    custom step temp pe etotal press
+
+# dynamics
+
+thermo          10
+run             100
diff --git a/examples/QUANTUM/LATTE/in.ch4.plugin b/examples/QUANTUM/LATTE/in.ch4.plugin
new file mode 100644
index 0000000000..9de95a30bc
--- /dev/null
+++ b/examples/QUANTUM/LATTE/in.ch4.plugin
@@ -0,0 +1,41 @@
+# simple CH4 model with LATTE
+
+units           metal
+atom_style      full
+
+read_data       data.ch4
+
+# replicate system if requested
+
+variable        x index 1
+variable        y index 1
+variable        z index 1
+
+variable        nrep equal v_x*v_y*v_z
+if              "${nrep} > 1" then "replicate $x $y $z"
+
+# initialize system
+
+velocity        all create 0.0 87287 loop geom
+
+pair_style      zero 1.0
+pair_coeff      * *
+
+neighbor        1.0 bin
+neigh_modify    every 1 delay 0 check yes
+
+timestep        0.00025
+
+fix             1 all nve
+
+fix             2 all mdi/qm virial yes elements C H
+fix_modify      2 energy yes
+
+thermo_style    custom step temp pe etotal press
+
+# dynamics
+
+thermo          10
+
+mdi             plugin latte_mdi mdi "-role ENGINE -name LATTE -method LINK" &
+                extra latte.in.generic command "run 100"
diff --git a/examples/QUANTUM/LATTE/in.graphene b/examples/QUANTUM/LATTE/in.graphene
new file mode 100644
index 0000000000..d7a9e565e2
--- /dev/null
+++ b/examples/QUANTUM/LATTE/in.graphene
@@ -0,0 +1,39 @@
+# graphene model with LATTE
+
+units           metal
+atom_style      full
+
+read_data       data.graphene
+
+# replicate system if requested
+
+variable        x index 1
+variable        y index 1
+variable        z index 1
+
+variable        nrep equal v_x*v_y*v_z
+if              "${nrep} > 1" then "replicate $x $y $z"
+
+# initialize system
+
+velocity        all create 100.0 87287 loop geom
+
+pair_style      zero 1.0
+pair_coeff      * *
+
+neighbor        1.0 bin
+neigh_modify    every 1 delay 0 check yes
+
+timestep        0.00025
+
+fix             1 all nve
+
+fix             2 all mdi/qm virial yes elements C
+fix_modify      2 energy yes
+
+thermo_style    custom step temp pe etotal press
+
+# dynamics
+
+thermo          5
+run             20
diff --git a/examples/QUANTUM/LATTE/in.graphene.plugin b/examples/QUANTUM/LATTE/in.graphene.plugin
new file mode 100644
index 0000000000..d253566d97
--- /dev/null
+++ b/examples/QUANTUM/LATTE/in.graphene.plugin
@@ -0,0 +1,41 @@
+# graphene model with LATTE
+
+units           metal
+atom_style      full
+
+read_data       data.graphene
+
+# replicate system if requested
+
+variable        x index 1
+variable        y index 1
+variable        z index 1
+
+variable        nrep equal v_x*v_y*v_z
+if              "${nrep} > 1" then "replicate $x $y $z"
+
+# initialize system
+
+velocity        all create 100.0 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 mdi/qm virial yes elements C
+fix_modify      2 energy yes
+
+thermo_style    custom step temp pe etotal press
+
+# dynamics
+
+thermo          5
+
+mdi             plugin latte_mdi mdi "-role ENGINE -name LATTE -method LINK" &
+                extra latte.in.generic command "run 20"
diff --git a/examples/QUANTUM/LATTE/in.series b/examples/QUANTUM/LATTE/in.series
index 734dc9fa94..4dc5fcbb1b 100644
--- a/examples/QUANTUM/LATTE/in.series
+++ b/examples/QUANTUM/LATTE/in.series
@@ -9,7 +9,6 @@ label LOOP
 
   units           metal
   atom_style      full
-  atom_modify     sort 0 0.0
 
   read_data       data.${files}
 
diff --git a/examples/QUANTUM/LATTE/in.series.plugin b/examples/QUANTUM/LATTE/in.series.plugin
index 5219a9de37..419cdd1972 100644
--- a/examples/QUANTUM/LATTE/in.series.plugin
+++ b/examples/QUANTUM/LATTE/in.series.plugin
@@ -7,7 +7,6 @@ label LOOP
 
   units           metal
   atom_style      full
-  atom_modify     sort 0 0.0
 
   read_data       data.${files}
 
diff --git a/examples/QUANTUM/LATTE/in.sucrose b/examples/QUANTUM/LATTE/in.sucrose
new file mode 100644
index 0000000000..99431a77eb
--- /dev/null
+++ b/examples/QUANTUM/LATTE/in.sucrose
@@ -0,0 +1,39 @@
+# sucrose model with LATTE
+
+units           metal
+atom_style      full
+
+read_data       data.sucrose
+
+# 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 $z"
+
+# initialize system
+
+velocity        all create 100.0 87287 loop geom
+
+pair_style      zero 1.0
+pair_coeff      * *
+
+neighbor        1.0 bin
+neigh_modify    every 1 delay 0 check yes
+
+timestep        0.00025
+
+fix             1 all nve
+
+fix             2 all mdi/qm virial yes elements O C H
+fix_modify      2 energy yes
+
+thermo_style    custom step temp pe etotal press
+
+# dynamics
+
+thermo          10
+run             100
diff --git a/examples/QUANTUM/LATTE/in.sucrose.plugin b/examples/QUANTUM/LATTE/in.sucrose.plugin
new file mode 100644
index 0000000000..bcc9f9b51e
--- /dev/null
+++ b/examples/QUANTUM/LATTE/in.sucrose.plugin
@@ -0,0 +1,41 @@
+# sucrose model with LATTE
+
+units           metal
+atom_style      full
+
+read_data       data.sucrose
+
+# replicate system if requested
+
+variable        x index 1
+variable        y index 1
+variable        z index 1
+
+variable        nrep equal v_x*v_y*v_z
+if              "${nrep} > 1" then "replicate $x $y $z"
+
+# initialize system
+
+velocity        all create 100.0 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 mdi/qm virial yes elements O C H
+fix_modify      2 energy yes
+
+thermo_style    custom step temp pe etotal press
+
+# dynamics
+
+thermo          10
+
+mdi             plugin latte_mdi mdi "-role ENGINE -name LATTE -method LINK" &
+                extra latte.in.generic command "run 100"
diff --git a/examples/QUANTUM/LATTE/in.uo2 b/examples/QUANTUM/LATTE/in.uo2
index b4920b391c..a074ad846e 100644
--- a/examples/QUANTUM/LATTE/in.uo2
+++ b/examples/QUANTUM/LATTE/in.uo2
@@ -2,7 +2,6 @@
 
 units           metal
 atom_style      full
-atom_modify     sort 0 0.0
 
 read_data       data.2uo2
 
@@ -18,7 +17,7 @@ fix             1 all nve
 fix             2 all mdi/qm virial yes elements U O
 
 thermo_style    custom step temp pe etotal press
-thermo          1
+thermo          5
 
 #dump            1 all custom 1 dump.aimd.mpi &
 #                id type x y z vx vy vz fx fy fz
diff --git a/examples/QUANTUM/LATTE/in.uo2.plugin b/examples/QUANTUM/LATTE/in.uo2.plugin
index 02f6f4d415..b5e81a937d 100644
--- a/examples/QUANTUM/LATTE/in.uo2.plugin
+++ b/examples/QUANTUM/LATTE/in.uo2.plugin
@@ -1,8 +1,7 @@
-# AIMD test of two UO2 molecules with LATTE in MDI plugin mode
+# AIMD test of two UO2 molecules with LATTE in MDI stand-alone mode
 
 units           metal
 atom_style      full
-atom_modify     sort 0 0.0
 
 read_data       data.2uo2
 
@@ -18,9 +17,9 @@ fix             1 all nve
 fix             2 all mdi/qm virial yes elements U O
 
 thermo_style    custom step temp pe etotal press
-thermo          1
+thermo          5
 
-#dump            1 all custom 1 dump.aimd.plugin &
+#dump            1 all custom 1 dump.aimd.mpi &
 #                id type x y z vx vy vz fx fy fz
 
 mdi             plugin latte_mdi mdi "-role ENGINE -name LATTE -method LINK" &
diff --git a/examples/QUANTUM/LATTE/in.water b/examples/QUANTUM/LATTE/in.water
index ed26a87553..ce434fe46e 100644
--- a/examples/QUANTUM/LATTE/in.water
+++ b/examples/QUANTUM/LATTE/in.water
@@ -2,7 +2,6 @@
 
 units           metal
 atom_style      full
-atom_modify     sort 0 0.0    # turn off sorting of the coordinates
 
 read_data       data.water
 
@@ -30,7 +29,6 @@ timestep        0.00025
 fix             1 all nve
 
 fix             2 all mdi/qm virial yes elements O H
-#fix             2 all latte
 fix_modify      2 energy yes
 
 thermo_style    custom step temp pe etotal press
diff --git a/examples/QUANTUM/LATTE/in.water.min b/examples/QUANTUM/LATTE/in.water.min
new file mode 100644
index 0000000000..8d0427cf1a
--- /dev/null
+++ b/examples/QUANTUM/LATTE/in.water.min
@@ -0,0 +1,39 @@
+# minimize water model with LATTE and FIRE
+
+units           metal
+atom_style      full
+
+read_data       data.water
+
+# 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 $z"
+
+# initialize system
+
+velocity        all create 0.0 87287 loop geom
+
+pair_style      zero 1.0
+pair_coeff      * *
+
+neighbor        1.0 bin
+neigh_modify    every 1 delay 0 check yes
+
+fix             1 all nve
+
+fix             2 all mdi/qm virial yes elements O H
+fix_modify      2 energy yes
+
+thermo_style    custom step temp pe etotal press
+
+# minimization
+
+thermo          10
+
+min_style       fire
+minimize        1.0e-4 1.0e-4 500 500
diff --git a/examples/QUANTUM/LATTE/in.water.min.plugin b/examples/QUANTUM/LATTE/in.water.min.plugin
new file mode 100644
index 0000000000..4cdb2233b6
--- /dev/null
+++ b/examples/QUANTUM/LATTE/in.water.min.plugin
@@ -0,0 +1,41 @@
+# minimize water model with LATTE and FIRE
+
+units           metal
+atom_style      full
+
+read_data       data.water
+
+# replicate system if requested
+
+variable        x index 1
+variable        y index 1
+variable        z index 1
+
+variable        nrep equal v_x*v_y*v_z
+if              "${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
+
+fix             1 all nve
+
+fix             2 all mdi/qm virial yes elements O H
+fix_modify      2 energy yes
+
+thermo_style    custom step temp pe etotal press
+
+# minimization
+
+thermo          10
+
+min_style       fire
+
+mdi             plugin latte_mdi mdi "-role ENGINE -name LATTE -method LINK" &
+                extra latte.in.water command "minimize 1.0e-4 1.0e-4 500 500"
diff --git a/examples/QUANTUM/LATTE/in.water.plugin b/examples/QUANTUM/LATTE/in.water.plugin
index db388deee1..44c69a3b03 100644
--- a/examples/QUANTUM/LATTE/in.water.plugin
+++ b/examples/QUANTUM/LATTE/in.water.plugin
@@ -2,7 +2,6 @@
 
 units           metal
 atom_style      full
-atom_modify     sort 0 0.0    # turn off sorting of the coordinates
 
 read_data       data.water
 
diff --git a/examples/QUANTUM/LATTE/latte.in.generic b/examples/QUANTUM/LATTE/latte.in.generic
new file mode 100644
index 0000000000..04bdc7d719
--- /dev/null
+++ b/examples/QUANTUM/LATTE/latte.in.generic
@@ -0,0 +1,32 @@
+LATTE INPUT FILE
+================
+#This input file resumes the content of MDcontroller and TBparam/control.in
+#The parser will only read it is present inside the running folder. 
+#In case this file is not present Latte will read the two files as original.
+#The order of the keywords is not important in this file. 
+#To get a full description of these keywords please see: 
+## https://github.com/lanl/LATTE/blob/master/Manual/LATTE_manual.pdf
+
+#General controls
+CONTROL{
+  XCONTROL= 1
+  BASISTYPE= NONORTHO
+  PARAMPATH= "./TBparam_generic"
+  KBT= 0.0
+  ENTROPYKIND= 1
+  PPOTON= 1 
+  SPINON= 0 SPINTOL= 1.0e-4
+  ELECTRO= 1 ELECMETH= 0 ELEC_QTOL= 1.0e-8
+  MAXSCF= 450
+  BREAKTOL= 1.0E-6 MINSP2ITER= 22 SP2CONV= REL
+  FULLQCONV= 1 QITER= 3
+  QMIX= 0.25 SPINMIX= 0.25 MDMIX= 0.25
+  SPARSEON= 0 THRESHOLDON= 1 NUMTHRESH= 1.0e-6 FILLINSTOP= 100 BLKSZ= 4
+  MSPARSE= 1500
+  SKIN= 1.0
+  CHARGE= 0
+  XBO= 1
+  XBODISON= 1
+  XBODISORDER= 5
+  KON= 0
+}
diff --git a/examples/QUANTUM/LATTE/latte.in.uo2 b/examples/QUANTUM/LATTE/latte.in.uo2
index 0d0725f3ed..eeb5f7633b 100755
--- a/examples/QUANTUM/LATTE/latte.in.uo2
+++ b/examples/QUANTUM/LATTE/latte.in.uo2
@@ -12,7 +12,7 @@ CONTROL{
   ENTROPYKIND= 1
   PPOTON= 2 VDWON= 0
   SPINON= 0 SPINTOL= 1.0e-4
-  ELECTRO= 1 ELECMETH= 0 ELEC_ETOL= 0.001 ELEC_QTOL= 1.0e-12
+  ELECTRO= 1 ELECMETH= 0 ELEC_ETOL= 0.001 ELEC_QTOL= 1.0e-5
   COULACC= 1.0e-6 COULCUT= -500.0 COULR1= 500.0
   MAXSCF= 250
   BREAKTOL= 1.0E-12 MINSP2ITER= 22 SP2CONV= REL
diff --git a/examples/QUANTUM/LATTE/log.8Feb23.ch4.mpi.1 b/examples/QUANTUM/LATTE/log.8Feb23.ch4.mpi.1
new file mode 100644
index 0000000000..bf3edde763
--- /dev/null
+++ b/examples/QUANTUM/LATTE/log.8Feb23.ch4.mpi.1
@@ -0,0 +1,109 @@
+LAMMPS (22 Dec 2022)
+# simple CH4 model with LATTE
+
+units           metal
+atom_style      full
+
+read_data       data.ch4
+Reading data file ...
+  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
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     0 = max # of 1-2 neighbors
+     0 = max # of 1-3 neighbors
+     0 = max # of 1-4 neighbors
+     1 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.002 seconds
+
+# 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 nve
+
+fix             2 all mdi/qm virial yes elements C H
+fix_modify      2 energy yes
+
+thermo_style    custom step temp pe etotal press
+
+# dynamics
+
+thermo          10
+run             100
+Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+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/tri
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 Mbytes
+   Step          Temp          PotEng         TotEng         Press     
+         0   0             -23.980353     -23.980353      348.02718    
+        10   19.123151     -23.990297     -23.98041       18.774333    
+        20   0.32743246    -23.980525     -23.980355     -336.7411     
+        30   18.229142     -23.989832     -23.980407     -72.30124     
+        40   1.3944306     -23.981078     -23.980357      335.25084    
+        50   17.34967      -23.989376     -23.980405      109.38135    
+        60   2.7948439     -23.981807     -23.980362     -313.70127    
+        70   14.957352     -23.98813      -23.980397     -157.44458    
+        80   5.1636049     -23.983039     -23.980369      297.94883    
+        90   13.368191     -23.987306     -23.980394      192.91153    
+       100   7.0848846     -23.984037     -23.980374     -269.0214     
+Loop time of 0.206985 on 1 procs for 100 steps with 5 atoms
+
+Performance: 10.436 ns/day, 2.300 hours/ns, 483.127 timesteps/s, 2.416 katom-step/s
+100.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 3.489e-06  | 3.489e-06  | 3.489e-06  |   0.0 |  0.00
+Bond    | 2.248e-06  | 2.248e-06  | 2.248e-06  |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 1.0075e-05 | 1.0075e-05 | 1.0075e-05 |   0.0 |  0.00
+Output  | 3.7574e-05 | 3.7574e-05 | 3.7574e-05 |   0.0 |  0.02
+Modify  | 0.20692    | 0.20692    | 0.20692    |   0.0 | 99.97
+Other   |            | 1.617e-05  |            |       |  0.01
+
+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: 0:00:00
diff --git a/examples/QUANTUM/LATTE/log.8Feb23.ch4.plugin.1 b/examples/QUANTUM/LATTE/log.8Feb23.ch4.plugin.1
new file mode 100644
index 0000000000..0ea57e1475
--- /dev/null
+++ b/examples/QUANTUM/LATTE/log.8Feb23.ch4.plugin.1
@@ -0,0 +1,111 @@
+LAMMPS (22 Dec 2022)
+# simple CH4 model with LATTE
+
+units           metal
+atom_style      full
+
+read_data       data.ch4
+Reading data file ...
+  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
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     0 = max # of 1-2 neighbors
+     0 = max # of 1-3 neighbors
+     0 = max # of 1-4 neighbors
+     1 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.004 seconds
+
+# 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 nve
+
+fix             2 all mdi/qm virial yes elements C H
+fix_modify      2 energy yes
+
+thermo_style    custom step temp pe etotal press
+
+# dynamics
+
+thermo          10
+
+mdi             plugin latte_mdi mdi "-role ENGINE -name LATTE -method LINK"                 extra latte.in.generic command "run 100"
+run 100
+Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+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/tri
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 Mbytes
+   Step          Temp          PotEng         TotEng         Press     
+         0   0             -23.980353     -23.980353      348.02718    
+        10   19.123151     -23.990297     -23.98041       18.774333    
+        20   0.32743246    -23.980525     -23.980355     -336.7411     
+        30   18.229142     -23.989832     -23.980407     -72.30124     
+        40   1.3944306     -23.981078     -23.980357      335.25084    
+        50   17.34967      -23.989376     -23.980405      109.38135    
+        60   2.7948439     -23.981807     -23.980362     -313.70127    
+        70   14.957352     -23.98813      -23.980397     -157.44458    
+        80   5.1636049     -23.983039     -23.980369      297.94883    
+        90   13.368191     -23.987306     -23.980394      192.91153    
+       100   7.0848846     -23.984037     -23.980374     -269.0214     
+Loop time of 0.136887 on 1 procs for 100 steps with 5 atoms
+
+Performance: 15.779 ns/day, 1.521 hours/ns, 730.528 timesteps/s, 3.653 katom-step/s
+161.9% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 9.73e-06   | 9.73e-06   | 9.73e-06   |   0.0 |  0.01
+Bond    | 3.788e-06  | 3.788e-06  | 3.788e-06  |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 2.8569e-05 | 2.8569e-05 | 2.8569e-05 |   0.0 |  0.02
+Output  | 9.5789e-05 | 9.5789e-05 | 9.5789e-05 |   0.0 |  0.07
+Modify  | 0.1367     | 0.1367     | 0.1367     |   0.0 | 99.86
+Other   |            | 4.791e-05  |            |       |  0.03
+
+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: 0:00:00
diff --git a/examples/QUANTUM/LATTE/log.8Feb23.graphene.mpi.1 b/examples/QUANTUM/LATTE/log.8Feb23.graphene.mpi.1
new file mode 100644
index 0000000000..db90ce1c67
--- /dev/null
+++ b/examples/QUANTUM/LATTE/log.8Feb23.graphene.mpi.1
@@ -0,0 +1,103 @@
+LAMMPS (22 Dec 2022)
+# graphene model with LATTE
+
+units           metal
+atom_style      full
+
+read_data       data.graphene
+Reading data file ...
+  triclinic box = (0 0 0) to (10 8 20) with tilt (4.8985872e-16 1.2246468e-15 1.2246468e-15)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  32 atoms
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     0 = max # of 1-2 neighbors
+     0 = max # of 1-3 neighbors
+     0 = max # of 1-4 neighbors
+     1 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.002 seconds
+
+# 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 100.0 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 mdi/qm virial yes elements C
+fix_modify      2 energy yes
+
+thermo_style    custom step temp pe etotal press
+
+# dynamics
+
+thermo          5
+run             20
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+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 = 11 9 20
+  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/tri
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 6.03 | 6.03 | 6.03 Mbytes
+   Step          Temp          PotEng         TotEng         Press     
+         0   100           -247.46002     -247.05931      63327.854    
+         5   826.57726     -250.37499     -247.06284      62186.684    
+        10   2683.9104     -257.82775     -247.07314      59699.92     
+        15   4697.8879     -265.91019     -247.08545      57703.843    
+        20   5758.1468     -270.16276     -247.0895       57792.304    
+Loop time of 3.05205 on 1 procs for 20 steps with 32 atoms
+
+Performance: 0.142 ns/day, 169.558 hours/ns, 6.553 timesteps/s, 209.695 atom-step/s
+100.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 5.69e-06   | 5.69e-06   | 5.69e-06   |   0.0 |  0.00
+Bond    | 9.35e-07   | 9.35e-07   | 9.35e-07   |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 1.3983e-05 | 1.3983e-05 | 1.3983e-05 |   0.0 |  0.00
+Output  | 3.6243e-05 | 3.6243e-05 | 3.6243e-05 |   0.0 |  0.00
+Modify  | 3.052      | 3.052      | 3.052      |   0.0 |100.00
+Other   |            | 1.742e-05  |            |       |  0.00
+
+Nlocal:             32 ave          32 max          32 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:            100 ave         100 max         100 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:             48 ave          48 max          48 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 48
+Ave neighs/atom = 1.5
+Ave special neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:03
diff --git a/examples/QUANTUM/LATTE/log.8Feb23.graphene.plugin.1 b/examples/QUANTUM/LATTE/log.8Feb23.graphene.plugin.1
new file mode 100644
index 0000000000..86f4bc7c37
--- /dev/null
+++ b/examples/QUANTUM/LATTE/log.8Feb23.graphene.plugin.1
@@ -0,0 +1,105 @@
+LAMMPS (22 Dec 2022)
+# graphene model with LATTE
+
+units           metal
+atom_style      full
+
+read_data       data.graphene
+Reading data file ...
+  triclinic box = (0 0 0) to (10 8 20) with tilt (4.8985872e-16 1.2246468e-15 1.2246468e-15)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  32 atoms
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     0 = max # of 1-2 neighbors
+     0 = max # of 1-3 neighbors
+     0 = max # of 1-4 neighbors
+     1 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.004 seconds
+
+# 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 100.0 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 mdi/qm virial yes elements C
+fix_modify      2 energy yes
+
+thermo_style    custom step temp pe etotal press
+
+# dynamics
+
+thermo          5
+
+mdi             plugin latte_mdi mdi "-role ENGINE -name LATTE -method LINK"                 extra latte.in.generic command "run 20"
+run 20
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+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 = 11 9 20
+  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/tri
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 6.03 | 6.03 | 6.03 Mbytes
+   Step          Temp          PotEng         TotEng         Press     
+         0   100           -247.46002     -247.05931      63327.854    
+         5   826.57726     -250.37499     -247.06284      62186.684    
+        10   2683.9104     -257.82775     -247.07314      59699.92     
+        15   4697.8879     -265.91019     -247.08545      57703.843    
+        20   5758.1468     -270.16276     -247.0895       57792.304    
+Loop time of 4.91692 on 1 procs for 20 steps with 32 atoms
+
+Performance: 0.088 ns/day, 273.162 hours/ns, 4.068 timesteps/s, 130.163 atom-step/s
+564.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 1.2813e-05 | 1.2813e-05 | 1.2813e-05 |   0.0 |  0.00
+Bond    | 2.863e-06  | 2.863e-06  | 2.863e-06  |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 4.143e-05  | 4.143e-05  | 4.143e-05  |   0.0 |  0.00
+Output  | 0.047766   | 0.047766   | 0.047766   |   0.0 |  0.97
+Modify  | 4.869      | 4.869      | 4.869      |   0.0 | 99.03
+Other   |            | 6.209e-05  |            |       |  0.00
+
+Nlocal:             32 ave          32 max          32 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:            100 ave         100 max         100 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:             48 ave          48 max          48 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 48
+Ave neighs/atom = 1.5
+Ave special neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:05
diff --git a/examples/QUANTUM/LATTE/log.8Feb23.series.mpi.1 b/examples/QUANTUM/LATTE/log.8Feb23.series.mpi.1
new file mode 100644
index 0000000000..60d60388fe
--- /dev/null
+++ b/examples/QUANTUM/LATTE/log.8Feb23.series.mpi.1
@@ -0,0 +1,231 @@
+LAMMPS (22 Dec 2022)
+# Series of single-point calcs of 2,3,4 UO2 molecules
+# with LATTE in MDI stand-alone mode
+
+variable        files index 2uo2 3uo2 4uo2
+
+mdi             connect
+
+label LOOP
+
+  units           metal
+  atom_style      full
+
+  read_data       data.${files}
+  read_data       data.2uo2
+Reading data file ...
+  triclinic box = (0 0 0) to (10.8 5.4 5.4) with tilt (3.3065464e-16 3.3065464e-16 3.3065464e-16)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  6 atoms
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     0 = max # of 1-2 neighbors
+     0 = max # of 1-3 neighbors
+     0 = max # of 1-4 neighbors
+     1 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.002 seconds
+
+  neighbor        0.3 bin
+  neigh_modify    every 1 delay 0 check yes
+
+  timestep        0.001
+
+  fix             1 all mdi/qm virial yes elements U O connect no
+
+  thermo_style    custom step temp pe etotal press
+  thermo          1
+
+  run             0
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2344)
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
+Per MPI rank memory allocation (min/avg/max) = 5.238 | 5.238 | 5.238 Mbytes
+   Step          Temp          PotEng         TotEng         Press     
+         0   0             -50.539026     -50.539026     -120855.18    
+Loop time of 2.54e-07 on 1 procs for 0 steps with 6 atoms
+
+0.0% 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          | 0          | 0          |   0.0 |  0.00
+Bond    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 2.54e-07   |            |       |100.00
+
+Nlocal:              6 ave           6 max           6 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:              2 ave           2 max           2 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
+
+Total # of neighbors = 0
+Ave neighs/atom = 0
+Ave special neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+
+  #write_dump      all custom dump.series.mpi.${files}   #                id type x y z fx fy fz modify sort id
+
+  clear
+
+next            files
+
+jump            SELF LOOP
+
+  units           metal
+  atom_style      full
+
+  read_data       data.${files}
+  read_data       data.3uo2
+Reading data file ...
+  triclinic box = (0 0 0) to (16.2 5.4 5.4) with tilt (3.3065464e-16 3.3065464e-16 3.3065464e-16)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  9 atoms
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     0 = max # of 1-2 neighbors
+     0 = max # of 1-3 neighbors
+     0 = max # of 1-4 neighbors
+     1 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.001 seconds
+
+  neighbor        0.3 bin
+  neigh_modify    every 1 delay 0 check yes
+
+  timestep        0.001
+
+  fix             1 all mdi/qm virial yes elements U O connect no
+
+  thermo_style    custom step temp pe etotal press
+  thermo          1
+
+  run             0
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2344)
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
+Per MPI rank memory allocation (min/avg/max) = 5.238 | 5.238 | 5.238 Mbytes
+   Step          Temp          PotEng         TotEng         Press     
+         0   0             -78.155585     -78.155585     -99929.253    
+Loop time of 3.78e-07 on 1 procs for 0 steps with 9 atoms
+
+264.6% 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          | 0          | 0          |   0.0 |  0.00
+Bond    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 3.78e-07   |            |       |100.00
+
+Nlocal:              9 ave           9 max           9 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:              3 ave           3 max           3 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
+
+Total # of neighbors = 0
+Ave neighs/atom = 0
+Ave special neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+
+  #write_dump      all custom dump.series.mpi.${files}   #                id type x y z fx fy fz modify sort id
+
+  clear
+
+next            files
+
+jump            SELF LOOP
+
+  units           metal
+  atom_style      full
+
+  read_data       data.${files}
+  read_data       data.4uo2
+Reading data file ...
+  triclinic box = (0 0 0) to (10.8 10.8 5.4) with tilt (6.6130927e-16 3.3065464e-16 3.3065464e-16)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  12 atoms
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     0 = max # of 1-2 neighbors
+     0 = max # of 1-3 neighbors
+     0 = max # of 1-4 neighbors
+     1 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.001 seconds
+
+  neighbor        0.3 bin
+  neigh_modify    every 1 delay 0 check yes
+
+  timestep        0.001
+
+  fix             1 all mdi/qm virial yes elements U O connect no
+
+  thermo_style    custom step temp pe etotal press
+  thermo          1
+
+  run             0
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2344)
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
+Per MPI rank memory allocation (min/avg/max) = 5.238 | 5.238 | 5.238 Mbytes
+   Step          Temp          PotEng         TotEng         Press     
+         0   0             -102.35715     -102.35715     -31036.694    
+Loop time of 4.53e-07 on 1 procs for 0 steps with 12 atoms
+
+220.8% 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          | 0          | 0          |   0.0 |  0.00
+Bond    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 4.53e-07   |            |       |100.00
+
+Nlocal:             12 ave          12 max          12 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:              5 ave           5 max           5 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
+
+Total # of neighbors = 0
+Ave neighs/atom = 0
+Ave special neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+
+  #write_dump      all custom dump.series.mpi.${files}   #                id type x y z fx fy fz modify sort id
+
+  clear
+
+next            files
+
+jump            SELF LOOP
+
+mdi             exit
+Total wall time: 0:00:00
diff --git a/examples/QUANTUM/LATTE/log.8Feb23.series.plugin.1 b/examples/QUANTUM/LATTE/log.8Feb23.series.plugin.1
new file mode 100644
index 0000000000..0dbffdfe17
--- /dev/null
+++ b/examples/QUANTUM/LATTE/log.8Feb23.series.plugin.1
@@ -0,0 +1,227 @@
+LAMMPS (22 Dec 2022)
+# Series of single-point calcs of 2,3,4 UO2 molecules
+# with LATTE in MDI plugin mode
+
+variable        files index 2uo2 3uo2 4uo2
+
+label LOOP
+
+  units           metal
+  atom_style      full
+
+  read_data       data.${files}
+  read_data       data.2uo2
+Reading data file ...
+  triclinic box = (0 0 0) to (10.8 5.4 5.4) with tilt (3.3065464e-16 3.3065464e-16 3.3065464e-16)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  6 atoms
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     0 = max # of 1-2 neighbors
+     0 = max # of 1-3 neighbors
+     0 = max # of 1-4 neighbors
+     1 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.003 seconds
+
+  neighbor        0.3 bin
+  neigh_modify    every 1 delay 0 check yes
+
+  fix             1 all mdi/qm virial yes elements U O
+  fix_modify      1 energy yes
+
+  thermo_style    custom step temp pe etotal press
+  thermo          1
+
+  mdi             plugin latte_mdi mdi "-role ENGINE -name LATTE -method LINK"                   extra latte.in.uo2 command "run 0"
+run 0
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2344)
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
+Per MPI rank memory allocation (min/avg/max) = 5.238 | 5.238 | 5.238 Mbytes
+   Step          Temp          PotEng         TotEng         Press     
+         0   0             -50.539026     -50.539026     -120855.18    
+Loop time of 7.62e-07 on 1 procs for 0 steps with 6 atoms
+
+524.9% 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          | 0          | 0          |   0.0 |  0.00
+Bond    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 7.62e-07   |            |       |100.00
+
+Nlocal:              6 ave           6 max           6 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:              2 ave           2 max           2 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
+
+Total # of neighbors = 0
+Ave neighs/atom = 0
+Ave special neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+
+  #write_dump      all custom dump.series.plugin.${files}   #                id type x y z fx fy fz modify sort id
+
+  clear
+
+next            files
+
+jump            SELF LOOP
+
+  units           metal
+  atom_style      full
+
+  read_data       data.${files}
+  read_data       data.3uo2
+Reading data file ...
+  triclinic box = (0 0 0) to (16.2 5.4 5.4) with tilt (3.3065464e-16 3.3065464e-16 3.3065464e-16)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  9 atoms
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     0 = max # of 1-2 neighbors
+     0 = max # of 1-3 neighbors
+     0 = max # of 1-4 neighbors
+     1 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.001 seconds
+
+  neighbor        0.3 bin
+  neigh_modify    every 1 delay 0 check yes
+
+  fix             1 all mdi/qm virial yes elements U O
+  fix_modify      1 energy yes
+
+  thermo_style    custom step temp pe etotal press
+  thermo          1
+
+  mdi             plugin latte_mdi mdi "-role ENGINE -name LATTE -method LINK"                   extra latte.in.uo2 command "run 0"
+run 0
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2344)
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
+Per MPI rank memory allocation (min/avg/max) = 5.238 | 5.238 | 5.238 Mbytes
+   Step          Temp          PotEng         TotEng         Press     
+         0   0             -78.155585     -78.155585     -99929.253    
+Loop time of 6.86e-07 on 1 procs for 0 steps with 9 atoms
+
+583.1% 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          | 0          | 0          |   0.0 |  0.00
+Bond    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 6.86e-07   |            |       |100.00
+
+Nlocal:              9 ave           9 max           9 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:              3 ave           3 max           3 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
+
+Total # of neighbors = 0
+Ave neighs/atom = 0
+Ave special neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+
+  #write_dump      all custom dump.series.plugin.${files}   #                id type x y z fx fy fz modify sort id
+
+  clear
+
+next            files
+
+jump            SELF LOOP
+
+  units           metal
+  atom_style      full
+
+  read_data       data.${files}
+  read_data       data.4uo2
+Reading data file ...
+  triclinic box = (0 0 0) to (10.8 10.8 5.4) with tilt (6.6130927e-16 3.3065464e-16 3.3065464e-16)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  12 atoms
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     0 = max # of 1-2 neighbors
+     0 = max # of 1-3 neighbors
+     0 = max # of 1-4 neighbors
+     1 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.001 seconds
+
+  neighbor        0.3 bin
+  neigh_modify    every 1 delay 0 check yes
+
+  fix             1 all mdi/qm virial yes elements U O
+  fix_modify      1 energy yes
+
+  thermo_style    custom step temp pe etotal press
+  thermo          1
+
+  mdi             plugin latte_mdi mdi "-role ENGINE -name LATTE -method LINK"                   extra latte.in.uo2 command "run 0"
+run 0
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2344)
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
+Per MPI rank memory allocation (min/avg/max) = 5.238 | 5.238 | 5.238 Mbytes
+   Step          Temp          PotEng         TotEng         Press     
+         0   0             -102.35715     -102.35715     -31036.694    
+Loop time of 9.07e-07 on 1 procs for 0 steps with 12 atoms
+
+882.0% 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          | 0          | 0          |   0.0 |  0.00
+Bond    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 9.07e-07   |            |       |100.00
+
+Nlocal:             12 ave          12 max          12 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:              5 ave           5 max           5 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
+
+Total # of neighbors = 0
+Ave neighs/atom = 0
+Ave special neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+
+  #write_dump      all custom dump.series.plugin.${files}   #                id type x y z fx fy fz modify sort id
+
+  clear
+
+next            files
+
+jump            SELF LOOP
+Total wall time: 0:00:00
diff --git a/examples/QUANTUM/LATTE/log.8Feb23.sucrose.mpi.1 b/examples/QUANTUM/LATTE/log.8Feb23.sucrose.mpi.1
new file mode 100644
index 0000000000..259ea8c5fd
--- /dev/null
+++ b/examples/QUANTUM/LATTE/log.8Feb23.sucrose.mpi.1
@@ -0,0 +1,109 @@
+LAMMPS (22 Dec 2022)
+# sucrose model with LATTE
+
+units           metal
+atom_style      full
+
+read_data       data.sucrose
+Reading data file ...
+  orthogonal box = (0 0 0) to (17.203 18.009 21.643)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  45 atoms
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     0 = max # of 1-2 neighbors
+     0 = max # of 1-3 neighbors
+     0 = max # of 1-4 neighbors
+     1 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.001 seconds
+
+# replicate system if requested
+
+variable        x index 1
+variable        y index 1
+variable        z index 1
+
+variable        nrep equal v_x*v_y*v_z
+if              "${nrep} > 1" then "replicate $x $y $z"
+
+# initialize system
+
+velocity        all create 100.0 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 mdi/qm virial yes elements O C H
+fix_modify      2 energy yes
+
+thermo_style    custom step temp pe etotal press
+
+# dynamics
+
+thermo          10
+run             100
+Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
+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 = 18 19 22
+  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
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 6.055 | 6.055 | 6.055 Mbytes
+   Step          Temp          PotEng         TotEng         Press     
+         0   100           -251.26616     -250.69742      107.21668    
+        10   66.857941     -251.07691     -250.69666     -492.79612    
+        20   59.63791      -251.03635     -250.69717     -248.43262    
+        30   37.423913     -250.90951     -250.69666      188.29378    
+        40   58.409162     -251.0293      -250.6971      -237.97667    
+        50   59.243304     -251.0339      -250.69695     -638.8034     
+        60   52.981345     -250.99824     -250.69691     -316.59797    
+        70   43.705344     -250.9456      -250.69703      85.920691    
+        80   38.818553     -250.91757     -250.69679     -13.26722     
+        90   53.942805     -251.00391     -250.69711     -245.17309    
+       100   49.969604     -250.98104     -250.69684     -243.79969    
+Loop time of 16.5307 on 1 procs for 100 steps with 45 atoms
+
+Performance: 0.131 ns/day, 183.675 hours/ns, 6.049 timesteps/s, 272.220 atom-step/s
+100.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 1.8626e-05 | 1.8626e-05 | 1.8626e-05 |   0.0 |  0.00
+Bond    | 5.206e-06  | 5.206e-06  | 5.206e-06  |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 1.3114e-05 | 1.3114e-05 | 1.3114e-05 |   0.0 |  0.00
+Output  | 0.00013326 | 0.00013326 | 0.00013326 |   0.0 |  0.00
+Modify  | 16.531     | 16.531     | 16.531     |   0.0 |100.00
+Other   |            | 6.971e-05  |            |       |  0.00
+
+Nlocal:             45 ave          45 max          45 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:              0 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:             59 ave          59 max          59 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 59
+Ave neighs/atom = 1.3111111
+Ave special neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:16
diff --git a/examples/QUANTUM/LATTE/log.8Feb23.sucrose.plugin.1 b/examples/QUANTUM/LATTE/log.8Feb23.sucrose.plugin.1
new file mode 100644
index 0000000000..9890641f54
--- /dev/null
+++ b/examples/QUANTUM/LATTE/log.8Feb23.sucrose.plugin.1
@@ -0,0 +1,111 @@
+LAMMPS (22 Dec 2022)
+# sucrose model with LATTE
+
+units           metal
+atom_style      full
+
+read_data       data.sucrose
+Reading data file ...
+  orthogonal box = (0 0 0) to (17.203 18.009 21.643)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  45 atoms
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     0 = max # of 1-2 neighbors
+     0 = max # of 1-3 neighbors
+     0 = max # of 1-4 neighbors
+     1 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.003 seconds
+
+# 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 100.0 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 mdi/qm virial yes elements O C H
+fix_modify      2 energy yes
+
+thermo_style    custom step temp pe etotal press
+
+# dynamics
+
+thermo          10
+
+mdi             plugin latte_mdi mdi "-role ENGINE -name LATTE -method LINK"                 extra latte.in.generic command "run 100"
+run 100
+Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
+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 = 18 19 22
+  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
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 6.055 | 6.055 | 6.055 Mbytes
+   Step          Temp          PotEng         TotEng         Press     
+         0   100           -251.26616     -250.69742      107.21668    
+        10   66.857941     -251.07691     -250.69666     -492.79612    
+        20   59.63791      -251.03635     -250.69717     -248.43262    
+        30   37.423913     -250.90951     -250.69666      188.29378    
+        40   58.409162     -251.0293      -250.6971      -237.97667    
+        50   59.243304     -251.0339      -250.69695     -638.8034     
+        60   52.981345     -250.99824     -250.69691     -316.59797    
+        70   43.705344     -250.9456      -250.69703      85.920691    
+        80   38.818553     -250.91757     -250.69679     -13.26722     
+        90   53.942805     -251.00391     -250.69711     -245.17309    
+       100   49.969604     -250.98104     -250.69684     -243.79969    
+Loop time of 26.8476 on 1 procs for 100 steps with 45 atoms
+
+Performance: 0.080 ns/day, 298.306 hours/ns, 3.725 timesteps/s, 167.613 atom-step/s
+553.3% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 6.7375e-05 | 6.7375e-05 | 6.7375e-05 |   0.0 |  0.00
+Bond    | 1.8658e-05 | 1.8658e-05 | 1.8658e-05 |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 8.5578e-05 | 8.5578e-05 | 8.5578e-05 |   0.0 |  0.00
+Output  | 0.099643   | 0.099643   | 0.099643   |   0.0 |  0.37
+Modify  | 26.747     | 26.747     | 26.747     |   0.0 | 99.63
+Other   |            | 0.0003245  |            |       |  0.00
+
+Nlocal:             45 ave          45 max          45 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:              0 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:             59 ave          59 max          59 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 59
+Ave neighs/atom = 1.3111111
+Ave special neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:27
diff --git a/examples/QUANTUM/LATTE/log.8Feb23.uo2.mpi.1 b/examples/QUANTUM/LATTE/log.8Feb23.uo2.mpi.1
new file mode 100644
index 0000000000..478e789292
--- /dev/null
+++ b/examples/QUANTUM/LATTE/log.8Feb23.uo2.mpi.1
@@ -0,0 +1,77 @@
+LAMMPS (22 Dec 2022)
+# AIMD test of two UO2 molecules with LATTE in MDI stand-alone mode
+
+units           metal
+atom_style      full
+
+read_data       data.2uo2
+Reading data file ...
+  triclinic box = (0 0 0) to (10.8 5.4 5.4) with tilt (3.3065464e-16 3.3065464e-16 3.3065464e-16)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  6 atoms
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     0 = max # of 1-2 neighbors
+     0 = max # of 1-3 neighbors
+     0 = max # of 1-4 neighbors
+     1 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.002 seconds
+
+velocity        all create 300.0 87287 loop geom
+
+neighbor        1.0 bin
+neigh_modify    every 1 delay 0 check yes
+
+timestep        0.00025
+
+fix             1 all nve
+
+fix             2 all mdi/qm virial yes elements U O
+
+thermo_style    custom step temp pe etotal press
+thermo          5
+
+#dump            1 all custom 1 dump.aimd.mpi #                id type x y z vx vy vz fx fy fz
+
+run             20
+WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2344)
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
+Per MPI rank memory allocation (min/avg/max) = 5.238 | 5.238 | 5.238 Mbytes
+   Step          Temp          PotEng         TotEng         Press     
+         0   300           -50.539026     -50.345136     -120197.58    
+         5   349.9977      -50.576715     -50.350511     -119686.74    
+        10   428.81071     -50.636477     -50.359336     -118824.24    
+        15   532.96198     -50.716083     -50.371629     -117598.48    
+        20   657.59195     -50.812448     -50.387446     -115993.96    
+Loop time of 0.685388 on 1 procs for 20 steps with 6 atoms
+
+Performance: 0.630 ns/day, 38.077 hours/ns, 29.181 timesteps/s, 175.083 atom-step/s
+100.0% 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          | 0          | 0          |   0.0 |  0.00
+Bond    | 5.62e-07   | 5.62e-07   | 5.62e-07   |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 3.734e-06  | 3.734e-06  | 3.734e-06  |   0.0 |  0.00
+Output  | 2.4426e-05 | 2.4426e-05 | 2.4426e-05 |   0.0 |  0.00
+Modify  | 0.68535    | 0.68535    | 0.68535    |   0.0 |100.00
+Other   |            | 5.523e-06  |            |       |  0.00
+
+Nlocal:              6 ave           6 max           6 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:              2 ave           2 max           2 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
+
+Total # of neighbors = 0
+Ave neighs/atom = 0
+Ave special neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:00
diff --git a/examples/QUANTUM/LATTE/log.8Feb23.uo2.plugin.1 b/examples/QUANTUM/LATTE/log.8Feb23.uo2.plugin.1
new file mode 100644
index 0000000000..1071aaf011
--- /dev/null
+++ b/examples/QUANTUM/LATTE/log.8Feb23.uo2.plugin.1
@@ -0,0 +1,78 @@
+LAMMPS (22 Dec 2022)
+# AIMD test of two UO2 molecules with LATTE in MDI stand-alone mode
+
+units           metal
+atom_style      full
+
+read_data       data.2uo2
+Reading data file ...
+  triclinic box = (0 0 0) to (10.8 5.4 5.4) with tilt (3.3065464e-16 3.3065464e-16 3.3065464e-16)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  6 atoms
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     0 = max # of 1-2 neighbors
+     0 = max # of 1-3 neighbors
+     0 = max # of 1-4 neighbors
+     1 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.003 seconds
+
+velocity        all create 300.0 87287 loop geom
+
+neighbor        1.0 bin
+neigh_modify    every 1 delay 0 check yes
+
+timestep        0.00025
+
+fix             1 all nve
+
+fix             2 all mdi/qm virial yes elements U O
+
+thermo_style    custom step temp pe etotal press
+thermo          5
+
+#dump            1 all custom 1 dump.aimd.mpi #                id type x y z vx vy vz fx fy fz
+
+mdi             plugin latte_mdi mdi "-role ENGINE -name LATTE -method LINK"                 extra latte.in.uo2 command "run 20"
+run 20
+WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2344)
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
+Per MPI rank memory allocation (min/avg/max) = 5.238 | 5.238 | 5.238 Mbytes
+   Step          Temp          PotEng         TotEng         Press     
+         0   300           -50.539026     -50.345136     -120197.58    
+         5   349.9977      -50.576715     -50.350511     -119686.74    
+        10   428.81071     -50.636477     -50.359336     -118824.24    
+        15   532.96198     -50.716083     -50.371629     -117598.48    
+        20   657.59195     -50.812448     -50.387446     -115993.96    
+Loop time of 0.493269 on 1 procs for 20 steps with 6 atoms
+
+Performance: 0.876 ns/day, 27.404 hours/ns, 40.546 timesteps/s, 243.275 atom-step/s
+326.9% 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          | 0          | 0          |   0.0 |  0.00
+Bond    | 2.061e-06  | 2.061e-06  | 2.061e-06  |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 1.411e-05  | 1.411e-05  | 1.411e-05  |   0.0 |  0.00
+Output  | 5.6957e-05 | 5.6957e-05 | 5.6957e-05 |   0.0 |  0.01
+Modify  | 0.49316    | 0.49316    | 0.49316    |   0.0 | 99.98
+Other   |            | 3.15e-05   |            |       |  0.01
+
+Nlocal:              6 ave           6 max           6 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:              2 ave           2 max           2 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
+
+Total # of neighbors = 0
+Ave neighs/atom = 0
+Ave special neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:00
diff --git a/examples/QUANTUM/LATTE/log.8Feb23.water.min.mpi.1 b/examples/QUANTUM/LATTE/log.8Feb23.water.min.mpi.1
new file mode 100644
index 0000000000..bf8336e353
--- /dev/null
+++ b/examples/QUANTUM/LATTE/log.8Feb23.water.min.mpi.1
@@ -0,0 +1,118 @@
+LAMMPS (22 Dec 2022)
+# minimize water model with LATTE and FIRE
+
+units           metal
+atom_style      full
+
+read_data       data.water
+Reading data file ...
+  orthogonal box = (0 0 0) to (6.267 6.267 6.267)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  24 atoms
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     0 = max # of 1-2 neighbors
+     0 = max # of 1-3 neighbors
+     0 = max # of 1-4 neighbors
+     1 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.001 seconds
+
+# 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
+
+fix             1 all nve
+
+fix             2 all mdi/qm virial yes elements O H
+fix_modify      2 energy yes
+
+thermo_style    custom step temp pe etotal press
+
+# minimization
+
+thermo          10
+
+min_style       fire
+minimize        1.0e-4 1.0e-4 500 500
+Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+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
+      bin: standard
+  Parameters for fire:
+    dmax  delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin   integrator   halfstepback   abcfire  
+     0.1     20      1.1     0.5     0.25     0.99      10  0.02 eulerimplicit      yes          no     
+Per MPI rank memory allocation (min/avg/max) = 6.005 | 6.005 | 6.005 Mbytes
+   Step          Temp          PotEng         TotEng         Press     
+         0   0              0              0              0            
+        10   899.1524      -108.14682     -105.47365      73033.936    
+        20   1939.7634     -109.75294     -103.98606      40647.182    
+        30   4.831893      -110.23114     -110.21677      5660.776     
+        40   50.735819     -110.29132     -110.14048      4890.8986    
+        50   153.92        -110.3956      -109.938        5046.3911    
+        60   3.0178397     -110.52031     -110.51134      1964.2114    
+        70   26.161763     -110.55445     -110.47667      1839.5114    
+        78   69.53487      -110.60152     -110.39479      2086.0227    
+Loop time of 3.38506 on 1 procs for 78 steps with 24 atoms
+
+100.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+Minimization stats:
+  Stopping criterion = energy tolerance
+  Energy initial, next-to-last, final = 
+                     0  -110.594257523513  -110.601518955915
+  Force two-norm initial, final = 0 0.28249145
+  Force max component initial, final = 0 0.096323097
+  Final line search alpha, max atom move = 0 0
+  Iterations, force evaluations = 78 81
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 7.116e-06  | 7.116e-06  | 7.116e-06  |   0.0 |  0.00
+Bond    | 2.222e-06  | 2.222e-06  | 2.222e-06  |   0.0 |  0.00
+Neigh   | 1.7255e-05 | 1.7255e-05 | 1.7255e-05 |   0.0 |  0.00
+Comm    | 4.8011e-05 | 4.8011e-05 | 4.8011e-05 |   0.0 |  0.00
+Output  | 4.5107e-05 | 4.5107e-05 | 4.5107e-05 |   0.0 |  0.00
+Modify  | 3.3849     | 3.3849     | 3.3849     |   0.0 | 99.99
+Other   |            | 6.706e-05  |            |       |  0.00
+
+Nlocal:             24 ave          24 max          24 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:             75 ave          75 max          75 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:             26 ave          26 max          26 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 26
+Ave neighs/atom = 1.0833333
+Ave special neighs/atom = 0
+Neighbor list builds = 2
+Dangerous builds = 0
+Total wall time: 0:00:03
diff --git a/examples/QUANTUM/LATTE/log.8Feb23.water.min.plugin.1 b/examples/QUANTUM/LATTE/log.8Feb23.water.min.plugin.1
new file mode 100644
index 0000000000..afe59f36da
--- /dev/null
+++ b/examples/QUANTUM/LATTE/log.8Feb23.water.min.plugin.1
@@ -0,0 +1,120 @@
+LAMMPS (22 Dec 2022)
+# minimize water model with LATTE and FIRE
+
+units           metal
+atom_style      full
+
+read_data       data.water
+Reading data file ...
+  orthogonal box = (0 0 0) to (6.267 6.267 6.267)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  24 atoms
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     0 = max # of 1-2 neighbors
+     0 = max # of 1-3 neighbors
+     0 = max # of 1-4 neighbors
+     1 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.001 seconds
+
+# 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
+
+fix             1 all nve
+
+fix             2 all mdi/qm virial yes elements O H
+fix_modify      2 energy yes
+
+thermo_style    custom step temp pe etotal press
+
+# minimization
+
+thermo          10
+
+min_style       fire
+
+mdi             plugin latte_mdi mdi "-role ENGINE -name LATTE -method LINK"                 extra latte.in.water command "minimize 1.0e-4 1.0e-4 500 500"
+minimize 1.0e-4 1.0e-4 500 500
+Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+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
+      bin: standard
+  Parameters for fire:
+    dmax  delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin   integrator   halfstepback   abcfire  
+     0.1     20      1.1     0.5     0.25     0.99      10  0.02 eulerimplicit      yes          no     
+Per MPI rank memory allocation (min/avg/max) = 6.005 | 6.005 | 6.005 Mbytes
+   Step          Temp          PotEng         TotEng         Press     
+         0   0              0              0              0            
+        10   899.1524      -108.14682     -105.47365      73033.936    
+        20   1939.7634     -109.75294     -103.98606      40647.182    
+        30   4.831893      -110.23114     -110.21677      5660.776     
+        40   50.735819     -110.29132     -110.14048      4890.8986    
+        50   153.92        -110.3956      -109.938        5046.3911    
+        60   3.0178397     -110.52031     -110.51134      1964.2114    
+        70   26.161763     -110.55445     -110.47667      1839.5114    
+        78   69.53487      -110.60152     -110.39479      2086.0227    
+Loop time of 2.7873 on 1 procs for 78 steps with 24 atoms
+
+381.8% CPU use with 1 MPI tasks x no OpenMP threads
+
+Minimization stats:
+  Stopping criterion = energy tolerance
+  Energy initial, next-to-last, final = 
+                     0  -110.594257523513  -110.601518955916
+  Force two-norm initial, final = 0 0.28249145
+  Force max component initial, final = 0 0.096323097
+  Final line search alpha, max atom move = 0 0
+  Iterations, force evaluations = 78 81
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 2.5459e-05 | 2.5459e-05 | 2.5459e-05 |   0.0 |  0.00
+Bond    | 6.18e-06   | 6.18e-06   | 6.18e-06   |   0.0 |  0.00
+Neigh   | 2.0887e-05 | 2.0887e-05 | 2.0887e-05 |   0.0 |  0.00
+Comm    | 8.5176e-05 | 8.5176e-05 | 8.5176e-05 |   0.0 |  0.00
+Output  | 9.412e-05  | 9.412e-05  | 9.412e-05  |   0.0 |  0.00
+Modify  | 2.7869     | 2.7869     | 2.7869     |   0.0 | 99.98
+Other   |            | 0.0002202  |            |       |  0.01
+
+Nlocal:             24 ave          24 max          24 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:             75 ave          75 max          75 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:             26 ave          26 max          26 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 26
+Ave neighs/atom = 1.0833333
+Ave special neighs/atom = 0
+Neighbor list builds = 2
+Dangerous builds = 0
+Total wall time: 0:00:02
diff --git a/examples/QUANTUM/LATTE/log.8Feb23.water.mpi.1 b/examples/QUANTUM/LATTE/log.8Feb23.water.mpi.1
new file mode 100644
index 0000000000..8712cd1da3
--- /dev/null
+++ b/examples/QUANTUM/LATTE/log.8Feb23.water.mpi.1
@@ -0,0 +1,109 @@
+LAMMPS (22 Dec 2022)
+# simple water model with LATTE
+
+units           metal
+atom_style      full
+
+read_data       data.water
+Reading data file ...
+  orthogonal box = (0 0 0) to (6.267 6.267 6.267)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  24 atoms
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     0 = max # of 1-2 neighbors
+     0 = max # of 1-3 neighbors
+     0 = max # of 1-4 neighbors
+     1 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.002 seconds
+
+# 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 nve
+
+fix             2 all mdi/qm virial yes elements O H
+fix_modify      2 energy yes
+
+thermo_style    custom step temp pe etotal press
+
+# dynamics
+
+thermo          10
+run             100
+Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+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
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 6.005 | 6.005 | 6.005 Mbytes
+   Step          Temp          PotEng         TotEng         Press     
+         0   0             -104.95596     -104.95596      48235.444    
+        10   336.53106     -105.96027     -104.95977      97996.851    
+        20   529.06409     -106.53023     -104.95733      131519.85    
+        30   753.62603     -107.19952     -104.959        49296.662    
+        40   716.65647     -107.08803     -104.95742      28307.122    
+        50   824.04393     -107.40823     -104.95836      102167.59    
+        60   933.56146     -107.73479     -104.95933      92508.518    
+        70   851.18489     -107.48767     -104.95711      13993.264    
+        80   999.80278     -107.93147     -104.95907      36700.735    
+        90   998.77487     -107.9257      -104.95636      107233.54    
+       100   1281.4438     -108.76963     -104.95992      49702.389    
+Loop time of 3.33625 on 1 procs for 100 steps with 24 atoms
+
+Performance: 0.647 ns/day, 37.069 hours/ns, 29.974 timesteps/s, 719.370 atom-step/s
+100.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 6.741e-06  | 6.741e-06  | 6.741e-06  |   0.0 |  0.00
+Bond    | 2.864e-06  | 2.864e-06  | 2.864e-06  |   0.0 |  0.00
+Neigh   | 1.816e-05  | 1.816e-05  | 1.816e-05  |   0.0 |  0.00
+Comm    | 7.144e-05  | 7.144e-05  | 7.144e-05  |   0.0 |  0.00
+Output  | 5.3539e-05 | 5.3539e-05 | 5.3539e-05 |   0.0 |  0.00
+Modify  | 3.3361     | 3.3361     | 3.3361     |   0.0 | 99.99
+Other   |            | 2.634e-05  |            |       |  0.00
+
+Nlocal:             24 ave          24 max          24 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:             77 ave          77 max          77 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:             31 ave          31 max          31 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 31
+Ave neighs/atom = 1.2916667
+Ave special neighs/atom = 0
+Neighbor list builds = 2
+Dangerous builds = 0
+Total wall time: 0:00:03
diff --git a/examples/QUANTUM/LATTE/log.8Feb23.water.plugin.1 b/examples/QUANTUM/LATTE/log.8Feb23.water.plugin.1
new file mode 100644
index 0000000000..4e102d1b41
--- /dev/null
+++ b/examples/QUANTUM/LATTE/log.8Feb23.water.plugin.1
@@ -0,0 +1,111 @@
+LAMMPS (22 Dec 2022)
+# simple water model with LATTE
+
+units           metal
+atom_style      full
+
+read_data       data.water
+Reading data file ...
+  orthogonal box = (0 0 0) to (6.267 6.267 6.267)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  24 atoms
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     0 = max # of 1-2 neighbors
+     0 = max # of 1-3 neighbors
+     0 = max # of 1-4 neighbors
+     1 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.002 seconds
+
+# 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 nve
+
+fix             2 all mdi/qm virial yes elements O H
+fix_modify      2 energy yes
+
+thermo_style    custom step temp pe etotal press
+
+# dynamics
+
+thermo          10
+
+mdi             plugin latte_mdi mdi "-role ENGINE -name LATTE -method LINK"                 extra latte.in.water command "run 100"
+run 100
+Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+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
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 6.005 | 6.005 | 6.005 Mbytes
+   Step          Temp          PotEng         TotEng         Press     
+         0   0             -104.95596     -104.95596      48235.444    
+        10   336.53106     -105.96027     -104.95977      97996.851    
+        20   529.06409     -106.53023     -104.95733      131519.85    
+        30   753.62603     -107.19952     -104.959        49296.662    
+        40   716.65647     -107.08803     -104.95742      28307.122    
+        50   824.04393     -107.40823     -104.95836      102167.59    
+        60   933.56146     -107.73479     -104.95933      92508.518    
+        70   851.18489     -107.48767     -104.95711      13993.264    
+        80   999.80278     -107.93147     -104.95907      36700.735    
+        90   998.77487     -107.9257      -104.95636      107233.54    
+       100   1281.4438     -108.76963     -104.95992      49702.389    
+Loop time of 3.97845 on 1 procs for 100 steps with 24 atoms
+
+Performance: 0.543 ns/day, 44.205 hours/ns, 25.135 timesteps/s, 603.251 atom-step/s
+369.4% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 2.8286e-05 | 2.8286e-05 | 2.8286e-05 |   0.0 |  0.00
+Bond    | 7.551e-06  | 7.551e-06  | 7.551e-06  |   0.0 |  0.00
+Neigh   | 2.2321e-05 | 2.2321e-05 | 2.2321e-05 |   0.0 |  0.00
+Comm    | 0.00013151 | 0.00013151 | 0.00013151 |   0.0 |  0.00
+Output  | 0.00016294 | 0.00016294 | 0.00016294 |   0.0 |  0.00
+Modify  | 3.9779     | 3.9779     | 3.9779     |   0.0 | 99.99
+Other   |            | 0.000173   |            |       |  0.00
+
+Nlocal:             24 ave          24 max          24 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:             77 ave          77 max          77 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:             31 ave          31 max          31 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 31
+Ave neighs/atom = 1.2916667
+Ave special neighs/atom = 0
+Neighbor list builds = 2
+Dangerous builds = 0
+Total wall time: 0:00:04
diff --git a/src/MDI/Install.sh b/src/MDI/Install.sh
index 804e66be5e..8cef614a30 100755
--- a/src/MDI/Install.sh
+++ b/src/MDI/Install.sh
@@ -57,6 +57,8 @@ include ..\/..\/lib\/mdi\/Makefile.lammps
 
   fi
 
+  touch ../main.cpp             # b/c it uses LMP_MDI
+
 elif (test $1 = 0) then
 
   if (test -e ../Makefile.package) then
@@ -68,4 +70,6 @@ elif (test $1 = 0) then
     sed -i -e '/^[ \t]*include.*mdi.*$/d' ../Makefile.package.settings
   fi
 
+  touch ../main.cpp             # b/c it uses LMP_MDI
+
 fi
diff --git a/src/lammps.cpp b/src/lammps.cpp
index faf91ff0c2..1c7d12f79c 100644
--- a/src/lammps.cpp
+++ b/src/lammps.cpp
@@ -957,6 +957,7 @@ void LAMMPS::destroy()
 #if defined(LMP_PLUGIN)
   plugin_clear(this);
 #endif
+
   delete update;
   update = nullptr;