diff --git a/examples/HEAT/data.lj b/examples/HEAT/data.lj
new file mode 100644
index 0000000000..9813715d1e
--- /dev/null
+++ b/examples/HEAT/data.lj
@@ -0,0 +1,4018 @@
+LAMMPS data file via write_data, version 22 Oct 2015
+
+2000 atoms
+1 atom types
+
+-5.2899799999999999e+00 5.2899799999999999e+00 xlo xhi
+-5.2899799999999999e+00 5.2899799999999999e+00 ylo yhi
+-1.0580000000000000e+01 1.0580000000000000e+01 zlo zhi
+
+Masses
+
+1 1
+
+Atoms # atomic
+
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diff --git a/examples/HEAT/data.spce b/examples/HEAT/data.spce
new file mode 100644
index 0000000000..817a7a375b
--- /dev/null
+++ b/examples/HEAT/data.spce
@@ -0,0 +1,9245 @@
+LAMMPS data file via write_data, version 22 Oct 2015
+
+3072 atoms
+2 atom types
+2048 bonds
+1 bond types
+1024 angles
+1 angle types
+
+-1.2631399999999999e+01 1.2631399999999999e+01 xlo xhi
+-1.2631399999999999e+01 1.2631399999999999e+01 ylo yhi
+-2.5262750000000000e+01 2.5262750000000000e+01 zlo zhi
+
+Masses
+
+1 1.008
+2 15.9994
+
+Atoms # full
+
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+996 1 980 979 981
+997 1 977 976 978
+998 1 566 565 567
+999 1 809 808 810
+1000 1 50 49 51
+1001 1 545 544 546
+1002 1 1454 1453 1455
+1003 1 1451 1450 1452
+1004 1 2378 2377 2379
+1005 1 1247 1246 1248
+1006 1 554 553 555
+1007 1 1799 1798 1800
+1008 1 2342 2341 2343
+1009 1 425 424 426
+1010 1 347 346 348
+1011 1 668 667 669
+1012 1 1271 1270 1272
+1013 1 2414 2413 2415
+1014 1 3035 3034 3036
+1015 1 1637 1636 1638
+1016 1 1949 1948 1950
+1017 1 119 118 120
+1018 1 1325 1324 1326
+1019 1 365 364 366
+1020 1 2690 2689 2691
+1021 1 917 916 918
+1022 1 2102 2101 2103
+1023 1 995 994 996
+1024 1 1337 1336 1338
diff --git a/examples/HEAT/in.lj_ehex b/examples/HEAT/in.lj_ehex
new file mode 100644
index 0000000000..a391a6d841
--- /dev/null
+++ b/examples/HEAT/in.lj_ehex
@@ -0,0 +1,132 @@
+###############################################################################
+#
+#
+#  This input script is a modified version of the example script lj_ehex.lmp
+#  which is part of the supplementary (open access) material of the paper
+# 
+#  P. Wirnsberger, D. Frenkel and C. Dellago, 
+#  "An enhanced version of the heat exchange algorithm with excellent energy 
+#  conservation properties", J. Chem. Phys. 143, 124104 (2015).
+#
+#  The full article is available on arXiv: http://arxiv.org/pdf/1507.07081.
+#
+#
+#  Description: 
+#  ------------
+# 
+#  This file is a LAMMPS input script for carrying out a NEMD simulation of
+#  Lennard-Jones using the eHEX/a algorithm. The run produces two files:
+#  "out.Tlj_ehex" contains the temperature profile and "out.Elj_ehex" the time
+#  evolution of the total energy.
+#
+###############################################################################
+
+log 		    log.lj_ehex
+
+# heat flux
+variable J          equal 0.15 	        		
+
+# timestep
+variable dt         equal 0.007
+
+# cutoff radius for shifted LJ-potential
+variable rc         equal 3.0
+
+# simulation time for the production run
+variable tprod      equal 5000
+
+# total number of timesteps
+variable Nprod      equal floor(${tprod}/${dt})
+
+# equilibrated steady state configuration 
+read_data           "data.lj"   
+
+# use LJ shifted force pair style
+pair_style      lj/sf ${rc}
+
+# with coefficients eps = 1, sigma = 1, and rc = 3.0
+pair_coeff      1 1 1.0 1.0 ${rc}
+
+# increase neigbor skin because of the large timestep
+neighbor  0.8 bin
+
+# options used for fix ave/time; sample the quantities every 10 steps
+variable    Nsamp    equal 10
+variable    Nrepeat  equal floor(${Nprod}/${Nsamp})
+variable    Nevery   equal ${Nsamp}*${Nrepeat}
+
+# box dimensions
+variable Lz  equal zhi-zlo
+variable Lx  equal xhi-xlo
+variable Ly  equal yhi-ylo
+
+# reservoir width in z-direction
+variable delta     equal 2.
+
+# specify z-extents of both reservoirs
+variable zlo_Thi   equal -${Lz}/4.-${delta}/2.
+variable zhi_Thi   equal ${zlo_Thi}+${delta}
+variable zlo_Tlo   equal ${zlo_Thi}+${Lz}/2.
+variable zhi_Tlo   equal ${zlo_Tlo}+${delta}
+
+# resolution for fix ave/spatial
+variable dz        equal ${Lz}/60
+
+# compute per-atom kinetic energy and temperature, respectively
+# NOTE: In this example we ignored the centre of mass (com) velocities
+#       of the individual bins for simplicity. However, we took that 
+#       into account for the publication.
+compute        ke        all   ke/atom
+variable       T         atom  c_ke/1.5
+
+# specify the reservoirs 
+region         Thi_region     block  INF INF INF INF  ${zlo_Thi} ${zhi_Thi}
+region         Tlo_region     block  INF INF INF INF  ${zlo_Tlo} ${zhi_Tlo}
+
+# compute the temperature of the individual region
+compute        cTlo  all temp/region Tlo_region
+compute        cThi  all temp/region Thi_region
+
+# calculate the energy flux from the specified heat flux
+variable       F  equal  ${J}*${Lx}*${Ly}*2.
+
+# use fix ehex to create the gradient
+# hot reservoir
+fix            fHi all ehex 1 +${F} region Thi_region    
+
+# cold reservoir
+fix            fLo all ehex 1 -${F} region Tlo_region    
+
+# use velocity Verlet for integration
+fix            fNVEGrad  all   nve
+
+# calculate the centre of mass velocity of the entire box (vcmx, vcmy, vcmz)
+variable vcmx equal "vcm(all,x)"
+variable vcmy equal "vcm(all,y)"
+variable vcmz equal "vcm(all,z)"
+variable vcm2 equal v_vcmx*v_vcmx+v_vcmy*v_vcmy+v_vcmz*v_vcmz
+
+# specify the timestep
+timestep  ${dt}
+
+# frequency for console output
+thermo    10000
+
+# print timestep, temperature, total energy and v_com^2 to console
+thermo_style   custom step temp etotal v_vcm2
+
+# calculate spatial average of temperature
+compute	       cchT  all  chunk/atom bin/1d z lower ${dz}
+fix            fchT  all  ave/chunk  ${Nsamp} ${Nrepeat} ${Nevery} cchT v_T file out.Tlj_ehex
+
+# compute the total energy
+compute   cKe all ke
+compute   cPe all pe
+variable  E   equal c_cKe+c_cPe
+
+# track the time evolution of the total energy
+fix       fE  all ave/time ${Nsamp} 1000 10000 v_E file out.Elj_ehex
+
+# production run
+run            ${Nprod}
+
diff --git a/examples/HEAT/in.lj_hex b/examples/HEAT/in.lj_hex
new file mode 100644
index 0000000000..73eedd20b1
--- /dev/null
+++ b/examples/HEAT/in.lj_hex
@@ -0,0 +1,132 @@
+###############################################################################
+#
+#
+#  This input script is a modified version of the example script lj_hex.lmp
+#  which is part of the supplementary (open access) material of the paper
+# 
+#  P. Wirnsberger, D. Frenkel and C. Dellago, 
+#  "An enhanced version of the heat exchange algorithm with excellent energy 
+#  conservation properties", J. Chem. Phys. 143, 124104 (2015).
+#
+#  The full article is available on arXiv: http://arxiv.org/pdf/1507.07081.
+#
+#
+#  Description: 
+#  ------------
+# 
+#  This file is a LAMMPS input script for carrying out a NEMD simulation of
+#  Lennard-Jones using the HEX/a algorithm. The run produces two files:
+#  "out.Tlj_hex" contains the temperature profile and "out.Elj_hex" the time
+#  evolution of the total energy.
+#
+###############################################################################
+
+log                 log.lj_hex
+
+# heat flux
+variable J          equal 0.15 	        		
+
+# timestep
+variable dt         equal 0.007				
+
+# cutoff radius for shifted LJ-potential
+variable rc         equal 3.0
+
+# simulation time for the production run
+variable tprod      equal 5000
+
+# total number of timesteps
+variable Nprod      equal floor(${tprod}/${dt})
+
+# equilibrated steady state configuration 
+read_data           "data.lj"   
+
+# use LJ shifted force pair style
+pair_style      lj/sf ${rc}
+
+# with coefficients eps = 1, sigma = 1, and rc = 3.0
+pair_coeff      1 1 1.0 1.0 ${rc}
+
+# increase neigbor skin because of the large timestep
+neighbor  0.8 bin
+
+# options used for fix ave/time; sample the quantities every 10 steps
+variable    Nsamp    equal 10
+variable    Nrepeat  equal floor(${Nprod}/${Nsamp})
+variable    Nevery   equal ${Nsamp}*${Nrepeat}
+
+# box dimensions
+variable Lz  equal zhi-zlo
+variable Lx  equal xhi-xlo
+variable Ly  equal yhi-ylo
+
+# reservoir width in z-direction
+variable delta     equal 2.
+
+# specify z-extents of both reservoirs
+variable zlo_Thi   equal -${Lz}/4.-${delta}/2.
+variable zhi_Thi   equal ${zlo_Thi}+${delta}
+variable zlo_Tlo   equal ${zlo_Thi}+${Lz}/2.
+variable zhi_Tlo   equal ${zlo_Tlo}+${delta}
+
+# resolution for fix ave/spatial
+variable dz        equal ${Lz}/60
+
+# compute per-atom kinetic energy and temperature, respectively
+# NOTE: In this example we ignored the centre of mass (com) velocities
+#       of the individual bins for simplicity. However, we took that 
+#       into account for the publication.
+compute        ke        all   ke/atom
+variable       T         atom  c_ke/1.5
+
+# specify the reservoirs 
+region         Thi_region     block  INF INF INF INF  ${zlo_Thi} ${zhi_Thi}
+region         Tlo_region     block  INF INF INF INF  ${zlo_Tlo} ${zhi_Tlo}
+
+# compute the temperature of the individual region
+compute        cTlo  all temp/region Tlo_region
+compute        cThi  all temp/region Thi_region
+
+# calculate the energy flux from the specified heat flux
+variable       F  equal  ${J}*${Lx}*${Ly}*2.
+
+# use fix ehex to create the gradient
+# hot reservoir
+fix            fHi all ehex 1 +${F} region Thi_region  hex
+
+# cold reservoir
+fix            fLo all ehex 1 -${F} region Tlo_region  hex
+
+# use velocity Verlet for integration
+fix            fNVEGrad  all   nve
+
+# calculate the centre of mass velocity of the entire box (vcmx, vcmy, vcmz)
+variable vcmx equal "vcm(all,x)"
+variable vcmy equal "vcm(all,y)"
+variable vcmz equal "vcm(all,z)"
+variable vcm2 equal v_vcmx*v_vcmx+v_vcmy*v_vcmy+v_vcmz*v_vcmz
+
+# specify the timestep
+timestep  ${dt}
+
+# frequency for console output
+thermo    10000
+
+# print timestep, temperature, total energy and v_com^2 to console
+thermo_style   custom step temp etotal v_vcm2
+
+# calculate spatial average of temperature
+compute	       cchT  all  chunk/atom bin/1d z lower ${dz}
+fix            fchT  all  ave/chunk  ${Nsamp} ${Nrepeat} ${Nevery} cchT v_T file out.Tlj_hex
+
+# compute the total energy
+compute   cKe all ke
+compute   cPe all pe
+variable  E   equal c_cKe+c_cPe
+
+# track the time evolution of the total energy
+fix       fE  all ave/time ${Nsamp} 1000 10000 v_E file out.Elj_hex
+
+# production run
+run            ${Nprod}
+
diff --git a/examples/HEAT/in.spce_ehex b/examples/HEAT/in.spce_ehex
new file mode 100644
index 0000000000..1beef18e31
--- /dev/null
+++ b/examples/HEAT/in.spce_ehex
@@ -0,0 +1,160 @@
+###############################################################################
+#
+#
+#  This input script is a modified version of the example script spce_ehex.lmp
+#  which is part of the supplementary (open access) material of the paper
+# 
+#  P. Wirnsberger, D. Frenkel and C. Dellago, 
+#  "An enhanced version of the heat exchange algorithm with excellent energy 
+#  conservation properties", J. Chem. Phys. 143, 124104 (2015).
+#
+#  The full article is available on arXiv: http://arxiv.org/pdf/1507.07081.
+#
+#
+#  Description: 
+#  ------------
+# 
+#  This file is a LAMMPS input script for carrying out a NEMD simulation of
+#  SPC/E water using the eHEX/a algorithm. The run produces two files:
+#  "out.Tspce_ehex" contains the temperature profile and "out.Espce_ehex" the time
+#  evolution of the total energy.
+#
+###############################################################################
+
+log                 log.spce_ehex
+
+# energy flux into the reservoir
+ variable F         	equal 0.075
+
+# timestep              
+ variable dt             equal 3.0  
+
+# simulation time for the production run (1 ns)
+ variable tprod      	equal 1000000
+
+# total number of timesteps
+ variable Nprod      	equal floor(${tprod}/${dt})
+
+# parameters for the SPC/E model
+ variable epsOO       	equal 0.15535
+ variable sigOO       	equal 3.166
+ variable theta       	equal 109.47
+
+# long-range and short-range cutoffs, respectively
+ variable cutC        	equal (xhi-xlo)/2.
+ variable cutLJ  	equal 11
+
+# specification of units, spatial dimensions, boundary conditions and atom-style
+ units        real
+ dimension    3
+ boundary     p p p
+ atom_style   full
+ read_data    "data.spce"
+
+# group atoms to molecules
+ group    O type 2
+ group    H type 1
+ group    water type 1 2
+
+# define the pair style with long-range Coulomb interaction
+# and short-range LJ interaction
+ pair_style    	lj/cut/coul/long ${cutLJ} ${cutC}
+ pair_coeff    	2 2 ${epsOO} ${sigOO}
+ pair_coeff    	1 2 0 0
+ pair_coeff    	1 1 0 0
+
+# use Ewald summation with a precision of 1.e-5
+ kspace_style   ewald 1.e-5
+
+# use harmonic bonds between sites of a molecules
+# NOTE: this will not have any effects as we use RATTLE to keep the bonds fixed,
+#       but it is recommended.
+ bond_style    	harmonic              
+ angle_style   	harmonic              
+ bond_coeff    	1 1000.00 1.000
+ angle_coeff   	1 100.0 ${theta}
+
+# increase neigbor skin because of the large timestep
+ neighbor  4.5 bin
+
+# use standard correction terms for the truncated tail of the LJ potential
+ pair_modify tail yes
+
+ variable    Nsamp    equal 10
+ variable    Nrepeat  equal floor(${Nprod}/${Nsamp})
+ variable    Nevery   equal ${Nsamp}*${Nrepeat}
+ 
+# compute the centre of mass velocity of the box (vcmx, vcmy, vcmz)
+ variable vcmx equal "vcm(all,x)"
+ variable vcmy equal "vcm(all,y)"
+ variable vcmz equal "vcm(all,z)"
+ variable vcm2 equal v_vcmx*v_vcmx+v_vcmy*v_vcmy+v_vcmz*v_vcmz
+
+# compute temperature, pressure, potential energy, kinetic energy and total energy
+ compute   cT  all temp
+ compute   cP  all pressure thermo_temp
+ compute   cPe all pe
+ compute   cKe all ke
+ variable  vE  equal c_cKe+c_cPe
+
+# specify the reservoir extents
+ variable Lz          equal zhi-zlo
+ variable delta       equal 4 
+ variable dz          equal ${Lz}/60
+ variable zlo_Thi     equal -${Lz}/4.-${delta}/2.
+ variable zhi_Thi     equal ${zlo_Thi}+${delta}
+ variable zlo_Tlo     equal ${Lz}/4.-${delta}/2.
+ variable zhi_Tlo     equal ${zlo_Tlo}+${delta}
+
+# create regions of low and high temperature and apply thermostats
+ region   Thi_region     block INF INF INF INF ${zlo_Thi} ${zhi_Thi}
+ region   Tlo_region     block INF INF INF INF ${zlo_Tlo} ${zhi_Tlo}
+
+# compute temperature of reservoirs using 3 degrees of freedom for every atom 
+ compute  cTlo   water temp/region Tlo_region
+ compute  cThi   water temp/region Thi_region
+
+# rescale temperature to correct for the constraint bonds (6 instead of 9 degrees of freedom per molecule)
+ variable  Tlo_act    equal c_cTlo/2*3
+ variable  Thi_act    equal c_cThi/2*3
+
+# thermostat the reservoirs using the eHEX algorithm
+# NOTE: add the keyword "hex" at the end of each of the two following lines
+#       if you want to use the HEX algorithm.
+
+ fix fHi all ehex 1  ${F}   region Thi_region com constrain
+ fix fLo all ehex 1 -${F}   region Tlo_region com constrain
+
+# use velocity Verlet integration
+ fix fNVE all nve
+
+# calculate the (kinetic) temperature from the kinetic
+# energy per atom
+# kB is Boltzmann's constant
+# NOTE: For simplicity, we do not subtract the centre of mass
+#       velocity of the individual slabs in this example script. 
+#       However, we did take this into account in the publication. 
+#       (The differences are negligible for our setup.)
+
+ variable  kB  equal  0.001987204
+ compute   ke  water  ke/atom
+ variable  T   atom   c_ke/${kB}
+
+# use RATTLE with a precision of 1.e-10
+ fix    fRattle all rattle 1e-10 400 0 b 1 a 1
+
+# output the timestep, temperatures (average, cold reservoir, hot reservoir), energies (kinetic, potential and total),
+# pressure and squared com velocity every 100 timesteps
+ reset_timestep  0
+ timestep        ${dt}
+
+ thermo_style    custom step temp v_Tlo_act v_Thi_act ke pe etotal press v_vcm2
+ thermo_modify   flush yes
+ thermo          1000
+
+ compute         cchT  all  chunk/atom bin/1d z lower ${dz}
+ fix             fchT  all  ave/chunk  ${Nsamp} ${Nrepeat} ${Nevery} cchT v_T file out.Tspce_ehex
+
+ fix             fE    all  ave/time 10 500 5000 v_vE file out.Espce_ehex
+ run             ${Nprod}
+
diff --git a/examples/HEAT/in.spce_hex b/examples/HEAT/in.spce_hex
new file mode 100644
index 0000000000..e80cdb3a81
--- /dev/null
+++ b/examples/HEAT/in.spce_hex
@@ -0,0 +1,160 @@
+###############################################################################
+#
+#
+#  This input script is a modified version of the example script spce_hex.lmp
+#  which is part of the supplementary (open access) material of the paper
+# 
+#  P. Wirnsberger, D. Frenkel and C. Dellago, 
+#  "An enhanced version of the heat exchange algorithm with excellent energy 
+#  conservation properties", J. Chem. Phys. 143, 124104 (2015).
+#
+#  The full article is available on arXiv: http://arxiv.org/pdf/1507.07081.
+#
+#
+#  Description: 
+#  ------------
+# 
+#  This file is a LAMMPS input script for carrying out a NEMD simulation of
+#  SPC/E water using the HEX/a algorithm. The run produces two files:
+#  "out.Tspce_hex" contains the temperature profile and "out.Espce_hex" the time
+#  evolution of the total energy.
+#
+###############################################################################
+
+log                 log.spce_hex
+
+# energy flux into the reservoir
+ variable F         	equal 0.075
+
+# timestep              
+ variable dt             equal 3.0  
+
+# simulation time for the production run (1 ns)
+ variable tprod      	equal 1000000
+
+# total number of timesteps
+ variable Nprod      	equal floor(${tprod}/${dt})
+
+# parameters for the SPC/E model
+ variable epsOO       	equal 0.15535
+ variable sigOO       	equal 3.166
+ variable theta       	equal 109.47
+
+# long-range and short-range cutoffs, respectively
+ variable cutC        	equal (xhi-xlo)/2.
+ variable cutLJ  	equal 11
+
+# specification of units, spatial dimensions, boundary conditions and atom-style
+ units        real
+ dimension    3
+ boundary     p p p
+ atom_style   full
+ read_data    "data.spce"
+
+# group atoms to molecules
+ group    O type 2
+ group    H type 1
+ group    water type 1 2
+
+# define the pair style with long-range Coulomb interaction
+# and short-range LJ interaction
+ pair_style    	lj/cut/coul/long ${cutLJ} ${cutC}
+ pair_coeff    	2 2 ${epsOO} ${sigOO}
+ pair_coeff    	1 2 0 0
+ pair_coeff    	1 1 0 0
+
+# use Ewald summation with a precision of 1.e-5
+ kspace_style   ewald 1.e-5
+
+# use harmonic bonds between sites of a molecules
+# NOTE: this will not have any effects as we use RATTLE to keep the bonds fixed,
+#       but it is recommended.
+ bond_style    	harmonic              
+ angle_style   	harmonic              
+ bond_coeff    	1 1000.00 1.000
+ angle_coeff   	1 100.0 ${theta}
+
+# use standard correction terms for the truncated tail of the LJ potential
+ pair_modify tail yes
+
+# increase neigbor skin because of the large timestep
+ neighbor  4.5 bin
+
+ variable    Nsamp    equal 10
+ variable    Nrepeat  equal floor(${Nprod}/${Nsamp})
+ variable    Nevery   equal ${Nsamp}*${Nrepeat}
+ 
+# compute the centre of mass velocity of the box (vcmx, vcmy, vcmz)
+ variable vcmx equal "vcm(all,x)"
+ variable vcmy equal "vcm(all,y)"
+ variable vcmz equal "vcm(all,z)"
+ variable vcm2 equal v_vcmx*v_vcmx+v_vcmy*v_vcmy+v_vcmz*v_vcmz
+
+# compute temperature, pressure, potential energy, kinetic energy and total energy
+ compute   cT  all temp
+ compute   cP  all pressure thermo_temp
+ compute   cPe all pe
+ compute   cKe all ke
+ variable  vE  equal c_cKe+c_cPe
+
+# specify the reservoir extents
+ variable Lz          equal zhi-zlo
+ variable delta       equal 4 
+ variable dz          equal ${Lz}/60
+ variable zlo_Thi     equal -${Lz}/4.-${delta}/2.
+ variable zhi_Thi     equal ${zlo_Thi}+${delta}
+ variable zlo_Tlo     equal ${Lz}/4.-${delta}/2.
+ variable zhi_Tlo     equal ${zlo_Tlo}+${delta}
+
+# create regions of low and high temperature and apply thermostats
+ region   Thi_region     block INF INF INF INF ${zlo_Thi} ${zhi_Thi}
+ region   Tlo_region     block INF INF INF INF ${zlo_Tlo} ${zhi_Tlo}
+
+# compute temperature of reservoirs using 3 degrees of freedom for every atom 
+ compute  cTlo   water temp/region Tlo_region
+ compute  cThi   water temp/region Thi_region
+
+# rescale temperature to correct for the constraint bonds (6 instead of 9 degrees of freedom per molecule)
+ variable  Tlo_act    equal c_cTlo/2*3
+ variable  Thi_act    equal c_cThi/2*3
+
+# thermostat the reservoirs using the eHEX algorithm
+# NOTE: add the keyword "hex" at the end of each of the two following lines
+#       if you want to use the HEX algorithm.
+
+ fix fHi all ehex 1  ${F}   region Thi_region com constrain hex
+ fix fLo all ehex 1 -${F}   region Tlo_region com constrain hex
+
+# use velocity Verlet integration
+ fix fNVE all nve
+
+# calculate the (kinetic) temperature from the kinetic
+# energy per atom
+# kB is Boltzmann's constant
+# NOTE: For simplicity, we do not subtract the centre of mass
+#       velocity of the individual slabs in this example script. 
+#       However, we did take this into account in the publication. 
+#       (The differences are negligible for our setup.)
+
+ variable  kB  equal  0.001987204
+ compute   ke  water  ke/atom
+ variable  T   atom   c_ke/${kB}
+
+# use RATTLE with a precision of 1.e-10
+ fix    fRattle all rattle 1e-10 400 0 b 1 a 1
+
+# output the timestep, temperatures (average, cold reservoir, hot reservoir), energies (kinetic, potential and total),
+# pressure and squared com velocity every 100 timesteps
+ reset_timestep  0
+ timestep        ${dt}
+
+ thermo_style    custom step temp v_Tlo_act v_Thi_act ke pe etotal press v_vcm2
+ thermo_modify   flush yes
+ thermo          1000
+
+ compute         cchT  all  chunk/atom bin/1d z lower ${dz}
+ fix             fchT  all  ave/chunk  ${Nsamp} ${Nrepeat} ${Nevery} cchT v_T file out.Tspce_hex
+
+ fix             fE    all  ave/time 10 500 5000 v_vE file out.Espce_hex
+ run             ${Nprod}
+
diff --git a/examples/HEAT/log.lj_ehex b/examples/HEAT/log.lj_ehex
new file mode 100644
index 0000000000..8275e46a19
--- /dev/null
+++ b/examples/HEAT/log.lj_ehex
@@ -0,0 +1,256 @@
+
+# heat flux
+variable J          equal 0.15
+
+# timestep
+variable dt         equal 0.007
+
+# cutoff radius for shifted LJ-potential
+variable rc         equal 3.0
+
+# simulation time for the production run
+variable tprod      equal 5000
+
+# total number of timesteps
+variable Nprod      equal floor(${tprod}/${dt})
+variable Nprod      equal floor(5000/${dt})
+variable Nprod      equal floor(5000/0.007)
+
+# equilibrated steady state configuration
+read_data           "data.lj"
+  orthogonal box = (-5.28998 -5.28998 -10.58) to (5.28998 5.28998 10.58)
+  2 by 2 by 8 MPI processor grid
+  reading atoms ...
+  2000 atoms
+  reading velocities ...
+  2000 velocities
+
+# use LJ shifted force pair style
+pair_style      lj/sf ${rc}
+pair_style      lj/sf 3
+
+# with coefficients eps = 1, sigma = 1, and rc = 3.0
+pair_coeff      1 1 1.0 1.0 ${rc}
+pair_coeff      1 1 1.0 1.0 3
+
+# increase neigbor skin because of the large timestep
+neighbor  0.8 bin
+
+# options used for fix ave/time; sample the quantities every 10 steps
+variable    Nsamp    equal 10
+variable    Nrepeat  equal floor(${Nprod}/${Nsamp})
+variable    Nrepeat  equal floor(714285/${Nsamp})
+variable    Nrepeat  equal floor(714285/10)
+variable    Nevery   equal ${Nsamp}*${Nrepeat}
+variable    Nevery   equal 10*${Nrepeat}
+variable    Nevery   equal 10*71428
+
+# box dimensions
+variable Lz  equal zhi-zlo
+variable Lx  equal xhi-xlo
+variable Ly  equal yhi-ylo
+
+# reservoir width in z-direction
+variable delta     equal 2.
+
+# specify z-extents of both reservoirs
+variable zlo_Thi   equal -${Lz}/4.-${delta}/2.
+variable zlo_Thi   equal -21.16/4.-${delta}/2.
+variable zlo_Thi   equal -21.16/4.-2/2.
+variable zhi_Thi   equal ${zlo_Thi}+${delta}
+variable zhi_Thi   equal -6.29+${delta}
+variable zhi_Thi   equal -6.29+2
+variable zlo_Tlo   equal ${zlo_Thi}+${Lz}/2.
+variable zlo_Tlo   equal -6.29+${Lz}/2.
+variable zlo_Tlo   equal -6.29+21.16/2.
+variable zhi_Tlo   equal ${zlo_Tlo}+${delta}
+variable zhi_Tlo   equal 4.29+${delta}
+variable zhi_Tlo   equal 4.29+2
+
+# resolution for fix ave/spatial
+variable dz        equal ${Lz}/60
+variable dz        equal 21.16/60
+
+# compute per-atom kinetic energy and temperature, respectively
+# NOTE: In this example we ignored the centre of mass (com) velocities
+#       of the individual bins for simplicity. However, we took that
+#       into account for the publication.
+compute        ke        all   ke/atom
+variable       T         atom  c_ke/1.5
+
+# specify the reservoirs
+region         Thi_region     block  INF INF INF INF  ${zlo_Thi} ${zhi_Thi}
+region         Thi_region     block  INF INF INF INF  -6.29 ${zhi_Thi}
+region         Thi_region     block  INF INF INF INF  -6.29 -4.29
+region         Tlo_region     block  INF INF INF INF  ${zlo_Tlo} ${zhi_Tlo}
+region         Tlo_region     block  INF INF INF INF  4.29 ${zhi_Tlo}
+region         Tlo_region     block  INF INF INF INF  4.29 6.29
+
+# compute the temperature of the individual region
+compute        cTlo  all temp/region Tlo_region
+compute        cThi  all temp/region Thi_region
+
+# calculate the energy flux from the specified heat flux
+variable       F  equal  ${J}*${Lx}*${Ly}*2.
+variable       F  equal  0.15*${Lx}*${Ly}*2.
+variable       F  equal  0.15*10.57996*${Ly}*2.
+variable       F  equal  0.15*10.57996*10.57996*2.
+
+# use fix ehex to create the gradient
+# hot reservoir
+fix            fHi all ehex 1 +${F} region Thi_region
+fix            fHi all ehex 1 +33.58066608048 region Thi_region
+
+# cold reservoir
+fix            fLo all ehex 1 -${F} region Tlo_region
+fix            fLo all ehex 1 -33.58066608048 region Tlo_region
+
+# use velocity Verlet for integration
+fix            fNVEGrad  all   nve
+
+# calculate the centre of mass velocity of the entire box (vcmx, vcmy, vcmz)
+variable vcmx equal "vcm(all,x)"
+variable vcmy equal "vcm(all,y)"
+variable vcmz equal "vcm(all,z)"
+variable vcm2 equal v_vcmx*v_vcmx+v_vcmy*v_vcmy+v_vcmz*v_vcmz
+
+# specify the timestep
+timestep  ${dt}
+timestep  0.007
+
+# frequency for console output
+thermo    10000
+
+# print timestep, temperature, total energy and v_com^2 to console
+thermo_style   custom step temp etotal v_vcm2
+
+# calculate spatial average of temperature
+compute	       cchT  all  chunk/atom bin/1d z lower ${dz}
+compute	       cchT  all  chunk/atom bin/1d z lower 0.352666666666667
+fix            fchT  all  ave/chunk  ${Nsamp} ${Nrepeat} ${Nevery} cchT v_T file out.Tlj_ehex
+fix            fchT  all  ave/chunk  10 ${Nrepeat} ${Nevery} cchT v_T file out.Tlj_ehex
+fix            fchT  all  ave/chunk  10 71428 ${Nevery} cchT v_T file out.Tlj_ehex
+fix            fchT  all  ave/chunk  10 71428 714280 cchT v_T file out.Tlj_ehex
+
+# compute the total energy
+compute   cKe all ke
+compute   cPe all pe
+variable  E   equal c_cKe+c_cPe
+
+# track the time evolution of the total energy
+fix       fE  all ave/time ${Nsamp} 1000 10000 v_E file out.Elj_ehex
+fix       fE  all ave/time 10 1000 10000 v_E file out.Elj_ehex
+
+# production run
+run            ${Nprod}
+run            714285
+Neighbor list info ...
+  1 neighbor list requests
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 3.8
+  ghost atom cutoff = 3.8
+  binsize = 1.9 -> bins = 6 6 12
+Memory usage per processor = 2.40563 Mbytes
+Step Temp TotEng vcm2 
+       0   0.72367949   -4.1076054 7.0171467e-30 
+   10000   0.72399955   -4.1075876 6.3569796e-30 
+   20000   0.72200145   -4.1076527 9.4131743e-30 
+   30000    0.7189538   -4.1076266 9.9917978e-30 
+   40000   0.72493542   -4.1075882 1.2907194e-29 
+   50000   0.71651186   -4.1076193 1.6114353e-29 
+   60000   0.73095328    -4.107638 1.6281247e-29 
+   70000   0.70276229   -4.1074716 1.5732538e-29 
+   80000   0.71186017   -4.1075456 1.9714873e-29 
+   90000    0.7277987   -4.1076333 1.9683783e-29 
+  100000   0.74378417   -4.1076831 2.008245e-29 
+  110000    0.7066978   -4.1074049 1.8623846e-29 
+  120000   0.72500229   -4.1075844 2.117713e-29 
+  130000   0.72008927   -4.1076012 2.3931505e-29 
+  140000   0.72772233   -4.1076511 2.1582564e-29 
+  150000   0.73860983   -4.1077211 2.4705578e-29 
+  160000   0.72961264   -4.1074785 2.7170029e-29 
+  170000   0.71734552   -4.1074323 2.4675122e-29 
+  180000   0.70571153   -4.1074453 2.2384488e-29 
+  190000   0.72598398   -4.1076489 2.6149518e-29 
+  200000   0.71654285   -4.1075445 2.2884041e-29 
+  210000   0.70521682   -4.1075104 2.1544528e-29 
+  220000   0.72901276    -4.107639 2.2758013e-29 
+  230000   0.73245466   -4.1075811 2.4878827e-29 
+  240000   0.71163454   -4.1074882 2.072386e-29 
+  250000   0.72347298   -4.1075939 2.0114174e-29 
+  260000   0.71577745   -4.1075268 1.8020948e-29 
+  270000   0.71563876   -4.1075331 1.726083e-29 
+  280000   0.71472187   -4.1076037 1.5702905e-29 
+  290000   0.71640897   -4.1075095 1.3652432e-29 
+  300000   0.71189676   -4.1074701 1.3273904e-29 
+  310000   0.73110074   -4.1075712 1.2920349e-29 
+  320000   0.73650669    -4.107631 1.3923757e-29 
+  330000   0.69674914   -4.1074138 1.4152976e-29 
+  340000   0.72631298   -4.1077512 1.386547e-29 
+  350000   0.72730004   -4.1077609 1.6375273e-29 
+  360000   0.73133088   -4.1076599 1.4915012e-29 
+  370000   0.71990302   -4.1075023 1.4387132e-29 
+  380000   0.70764996   -4.1075914 1.4723241e-29 
+  390000    0.7255125   -4.1077323 1.6664958e-29 
+  400000    0.7326785   -4.1077028 1.5203345e-29 
+  410000   0.71953373   -4.1075658 2.0232789e-29 
+  420000   0.71143005    -4.107548 2.229431e-29 
+  430000   0.74033148   -4.1076115 2.657992e-29 
+  440000    0.7267839   -4.1077112 2.9458629e-29 
+  450000   0.71505305    -4.107557 2.9103833e-29 
+  460000    0.7089713   -4.1075146 3.3253897e-29 
+  470000   0.72444212   -4.1076379 3.1465484e-29 
+  480000   0.72079711   -4.1075868 2.8388782e-29 
+  490000   0.71267656   -4.1074868 3.2128913e-29 
+  500000   0.70974489   -4.1076207 3.5271604e-29 
+  510000    0.7053828   -4.1074928 3.7845378e-29 
+  520000   0.71396356    -4.107609 3.520462e-29 
+  530000   0.71637729   -4.1075377 3.131853e-29 
+  540000   0.72648522   -4.1075216 2.9893315e-29 
+  550000    0.7012357   -4.1074612 2.9823982e-29 
+  560000   0.71040667   -4.1074729 2.9340227e-29 
+  570000   0.73041709   -4.1074866 3.398074e-29 
+  580000   0.71814185    -4.107633 3.4865255e-29 
+  590000   0.72128126   -4.1074578 3.6128155e-29 
+  600000   0.72342897    -4.107554 3.1929655e-29 
+  610000   0.71695081   -4.1075492 3.110134e-29 
+  620000    0.7144036   -4.1076465 3.734556e-29 
+  630000   0.74624251   -4.1076366 3.9372399e-29 
+  640000   0.72448733   -4.1076427 4.0683832e-29 
+  650000   0.71347763   -4.1075844 4.2153755e-29 
+  660000   0.72287745   -4.1075678 4.3130586e-29 
+  670000   0.71618749   -4.1075379 4.1023799e-29 
+  680000   0.71846662   -4.1075145 4.0775831e-29 
+  690000   0.72276205   -4.1076277 4.6351083e-29 
+  700000   0.71712649   -4.1077598 4.6374261e-29 
+  710000   0.71280668   -4.1074476 4.8082341e-29 
+  714285   0.72291151   -4.1075743 4.8273006e-29 
+Loop time of 170.968 on 32 procs for 714285 steps with 2000 atoms
+
+Performance: 2526790.532 tau/day, 4177.894 timesteps/s
+100.0% CPU use with 32 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 68.213     | 77.684     | 85.031     |  57.6 | 45.44
+Neigh   | 8.8658     | 9.609      | 10.196     |  14.8 |  5.62
+Comm    | 49.931     | 56.883     | 67.495     |  60.5 | 33.27
+Output  | 0.013727   | 0.014771   | 0.014943   |   0.2 |  0.01
+Modify  | 20.448     | 22.358     | 25.099     |  32.3 | 13.08
+Other   |            | 4.419      |            |       |  2.58
+
+Nlocal:    62.5 ave 69 max 55 min
+Histogram: 2 1 3 5 3 4 2 8 2 2
+Nghost:    1371 ave 1405 max 1338 min
+Histogram: 2 4 6 4 0 3 4 3 1 5
+Neighs:    6007.94 ave 6893 max 5323 min
+Histogram: 4 6 3 3 5 2 1 2 2 4
+
+Total # of neighbors = 192254
+Ave neighs/atom = 96.127
+Neighbor list builds = 40326
+Dangerous builds = 0
+
+Total wall time: 0:02:50
diff --git a/examples/HEAT/log.lj_hex b/examples/HEAT/log.lj_hex
new file mode 100644
index 0000000000..89ffd1f88f
--- /dev/null
+++ b/examples/HEAT/log.lj_hex
@@ -0,0 +1,256 @@
+
+# heat flux
+variable J          equal 0.15
+
+# timestep
+variable dt         equal 0.007
+
+# cutoff radius for shifted LJ-potential
+variable rc         equal 3.0
+
+# simulation time for the production run
+variable tprod      equal 5000
+
+# total number of timesteps
+variable Nprod      equal floor(${tprod}/${dt})
+variable Nprod      equal floor(5000/${dt})
+variable Nprod      equal floor(5000/0.007)
+
+# equilibrated steady state configuration
+read_data           "data.lj"
+  orthogonal box = (-5.28998 -5.28998 -10.58) to (5.28998 5.28998 10.58)
+  2 by 2 by 8 MPI processor grid
+  reading atoms ...
+  2000 atoms
+  reading velocities ...
+  2000 velocities
+
+# use LJ shifted force pair style
+pair_style      lj/sf ${rc}
+pair_style      lj/sf 3
+
+# with coefficients eps = 1, sigma = 1, and rc = 3.0
+pair_coeff      1 1 1.0 1.0 ${rc}
+pair_coeff      1 1 1.0 1.0 3
+
+# increase neigbor skin because of the large timestep
+neighbor  0.8 bin
+
+# options used for fix ave/time; sample the quantities every 10 steps
+variable    Nsamp    equal 10
+variable    Nrepeat  equal floor(${Nprod}/${Nsamp})
+variable    Nrepeat  equal floor(714285/${Nsamp})
+variable    Nrepeat  equal floor(714285/10)
+variable    Nevery   equal ${Nsamp}*${Nrepeat}
+variable    Nevery   equal 10*${Nrepeat}
+variable    Nevery   equal 10*71428
+
+# box dimensions
+variable Lz  equal zhi-zlo
+variable Lx  equal xhi-xlo
+variable Ly  equal yhi-ylo
+
+# reservoir width in z-direction
+variable delta     equal 2.
+
+# specify z-extents of both reservoirs
+variable zlo_Thi   equal -${Lz}/4.-${delta}/2.
+variable zlo_Thi   equal -21.16/4.-${delta}/2.
+variable zlo_Thi   equal -21.16/4.-2/2.
+variable zhi_Thi   equal ${zlo_Thi}+${delta}
+variable zhi_Thi   equal -6.29+${delta}
+variable zhi_Thi   equal -6.29+2
+variable zlo_Tlo   equal ${zlo_Thi}+${Lz}/2.
+variable zlo_Tlo   equal -6.29+${Lz}/2.
+variable zlo_Tlo   equal -6.29+21.16/2.
+variable zhi_Tlo   equal ${zlo_Tlo}+${delta}
+variable zhi_Tlo   equal 4.29+${delta}
+variable zhi_Tlo   equal 4.29+2
+
+# resolution for fix ave/spatial
+variable dz        equal ${Lz}/60
+variable dz        equal 21.16/60
+
+# compute per-atom kinetic energy and temperature, respectively
+# NOTE: In this example we ignored the centre of mass (com) velocities
+#       of the individual bins for simplicity. However, we took that
+#       into account for the publication.
+compute        ke        all   ke/atom
+variable       T         atom  c_ke/1.5
+
+# specify the reservoirs
+region         Thi_region     block  INF INF INF INF  ${zlo_Thi} ${zhi_Thi}
+region         Thi_region     block  INF INF INF INF  -6.29 ${zhi_Thi}
+region         Thi_region     block  INF INF INF INF  -6.29 -4.29
+region         Tlo_region     block  INF INF INF INF  ${zlo_Tlo} ${zhi_Tlo}
+region         Tlo_region     block  INF INF INF INF  4.29 ${zhi_Tlo}
+region         Tlo_region     block  INF INF INF INF  4.29 6.29
+
+# compute the temperature of the individual region
+compute        cTlo  all temp/region Tlo_region
+compute        cThi  all temp/region Thi_region
+
+# calculate the energy flux from the specified heat flux
+variable       F  equal  ${J}*${Lx}*${Ly}*2.
+variable       F  equal  0.15*${Lx}*${Ly}*2.
+variable       F  equal  0.15*10.57996*${Ly}*2.
+variable       F  equal  0.15*10.57996*10.57996*2.
+
+# use fix ehex to create the gradient
+# hot reservoir
+fix            fHi all ehex 1 +${F} region Thi_region  hex
+fix            fHi all ehex 1 +33.58066608048 region Thi_region  hex
+
+# cold reservoir
+fix            fLo all ehex 1 -${F} region Tlo_region  hex
+fix            fLo all ehex 1 -33.58066608048 region Tlo_region  hex
+
+# use velocity Verlet for integration
+fix            fNVEGrad  all   nve
+
+# calculate the centre of mass velocity of the entire box (vcmx, vcmy, vcmz)
+variable vcmx equal "vcm(all,x)"
+variable vcmy equal "vcm(all,y)"
+variable vcmz equal "vcm(all,z)"
+variable vcm2 equal v_vcmx*v_vcmx+v_vcmy*v_vcmy+v_vcmz*v_vcmz
+
+# specify the timestep
+timestep  ${dt}
+timestep  0.007
+
+# frequency for console output
+thermo    10000
+
+# print timestep, temperature, total energy and v_com^2 to console
+thermo_style   custom step temp etotal v_vcm2
+
+# calculate spatial average of temperature
+compute	       cchT  all  chunk/atom bin/1d z lower ${dz}
+compute	       cchT  all  chunk/atom bin/1d z lower 0.352666666666667
+fix            fchT  all  ave/chunk  ${Nsamp} ${Nrepeat} ${Nevery} cchT v_T file out.Tlj_hex
+fix            fchT  all  ave/chunk  10 ${Nrepeat} ${Nevery} cchT v_T file out.Tlj_hex
+fix            fchT  all  ave/chunk  10 71428 ${Nevery} cchT v_T file out.Tlj_hex
+fix            fchT  all  ave/chunk  10 71428 714280 cchT v_T file out.Tlj_hex
+
+# compute the total energy
+compute   cKe all ke
+compute   cPe all pe
+variable  E   equal c_cKe+c_cPe
+
+# track the time evolution of the total energy
+fix       fE  all ave/time ${Nsamp} 1000 10000 v_E file out.Elj_hex
+fix       fE  all ave/time 10 1000 10000 v_E file out.Elj_hex
+
+# production run
+run            ${Nprod}
+run            714285
+Neighbor list info ...
+  1 neighbor list requests
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 3.8
+  ghost atom cutoff = 3.8
+  binsize = 1.9 -> bins = 6 6 12
+Memory usage per processor = 2.40563 Mbytes
+Step Temp TotEng vcm2 
+       0   0.72367949   -4.1076054 7.0171467e-30 
+   10000   0.71696731   -4.1078382 1.1938548e-29 
+   20000   0.71725882   -4.1080333 1.5504952e-29 
+   30000    0.7228273   -4.1083683 1.403949e-29 
+   40000   0.73478918   -4.1087812 1.446699e-29 
+   50000   0.72841192   -4.1089089 1.3198991e-29 
+   60000   0.74581896   -4.1093422 1.5059838e-29 
+   70000   0.72063371    -4.109324 1.6171041e-29 
+   80000   0.72009466   -4.1095719 1.6870537e-29 
+   90000   0.73014429    -4.109994 1.571385e-29 
+  100000   0.71327476   -4.1101323 1.5412564e-29 
+  110000   0.72316493   -4.1104409 1.7709502e-29 
+  120000    0.7234872   -4.1105344 1.7948787e-29 
+  130000   0.72816899   -4.1109221 1.7741547e-29 
+  140000   0.72506096   -4.1111987 1.9030371e-29 
+  150000   0.72511673   -4.1114823 1.757343e-29 
+  160000   0.73317551   -4.1116909 1.8994729e-29 
+  170000   0.72082439   -4.1120083 1.865766e-29 
+  180000   0.72626999    -4.112335 1.9148683e-29 
+  190000   0.71326654   -4.1124685 1.8915793e-29 
+  200000   0.74065832    -4.112821 1.9843217e-29 
+  210000   0.71845086   -4.1131127 2.4402147e-29 
+  220000   0.71791233   -4.1132362 2.2097117e-29 
+  230000    0.7208125   -4.1135103 2.4606119e-29 
+  240000   0.72909134   -4.1136773 2.2783022e-29 
+  250000   0.71684431   -4.1140752 2.1670987e-29 
+  260000   0.72213406   -4.1143319 1.8390834e-29 
+  270000   0.72455866   -4.1146051 1.5318237e-29 
+  280000   0.73251834    -4.114923 1.6228615e-29 
+  290000   0.72332528   -4.1150291 1.8472989e-29 
+  300000   0.72197256   -4.1153626 1.8294525e-29 
+  310000   0.71912916   -4.1155306 1.6031831e-29 
+  320000   0.71457342   -4.1158131 1.7531014e-29 
+  330000   0.72421737   -4.1161772 1.9968319e-29 
+  340000   0.72235101   -4.1163113 2.3190719e-29 
+  350000   0.70988998   -4.1164748 2.5611335e-29 
+  360000   0.71775456   -4.1169932 3.0014053e-29 
+  370000   0.71679741   -4.1170966 3.0945259e-29 
+  380000   0.70612966    -4.117342 2.9062249e-29 
+  390000   0.70739305   -4.1177322 2.7053082e-29 
+  400000   0.71295005   -4.1179697 2.4414341e-29 
+  410000   0.72470924    -4.118195 2.1651938e-29 
+  420000   0.70443619   -4.1186353 1.876675e-29 
+  430000   0.72845824   -4.1189494 1.6850186e-29 
+  440000   0.71062175    -4.119168 1.3962175e-29 
+  450000   0.71550284   -4.1192887 1.9906124e-29 
+  460000   0.71447701   -4.1196143 1.6312135e-29 
+  470000   0.71361306   -4.1197326 1.5080229e-29 
+  480000   0.72704141   -4.1202699 1.6559898e-29 
+  490000   0.72221343   -4.1203799 1.582088e-29 
+  500000   0.71244432   -4.1206248 1.1449744e-29 
+  510000   0.70019538   -4.1208159 9.6577977e-30 
+  520000    0.7093834   -4.1210854 9.2916455e-30 
+  530000   0.71987196   -4.1213538 9.1536296e-30 
+  540000   0.71955704    -4.121897 8.9426037e-30 
+  550000   0.72739215   -4.1219256 7.885467e-30 
+  560000   0.70927863    -4.122129 6.8477877e-30 
+  570000   0.70617194   -4.1224777 5.700215e-30 
+  580000   0.71925255   -4.1227138 5.5056496e-30 
+  590000   0.71501495   -4.1230402 5.273532e-30 
+  600000   0.71662363   -4.1233293 3.9763449e-30 
+  610000   0.71711036    -4.123687 3.1692329e-30 
+  620000   0.72296651   -4.1240099 2.4431085e-30 
+  630000   0.71994644   -4.1240367 1.9069135e-30 
+  640000    0.7086421   -4.1243122 1.5270107e-30 
+  650000   0.70878259   -4.1245389 2.9144979e-30 
+  660000   0.70731638   -4.1247635 3.1199575e-30 
+  670000    0.7218969   -4.1252117 2.306873e-30 
+  680000   0.71825558   -4.1254141 1.085262e-30 
+  690000   0.71399204   -4.1256692 1.5706617e-30 
+  700000   0.72094628   -4.1259655 2.058912e-30 
+  710000   0.70106365   -4.1262688 3.8784102e-30 
+  714285   0.70771156   -4.1262914 4.2318798e-30 
+Loop time of 170.167 on 32 procs for 714285 steps with 2000 atoms
+
+Performance: 2538674.602 tau/day, 4197.544 timesteps/s
+100.0% CPU use with 32 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 69.016     | 77.498     | 85.354     |  57.0 | 45.54
+Neigh   | 8.8368     | 9.5809     | 10.199     |  15.2 |  5.63
+Comm    | 49.229     | 56.994     | 66.176     |  59.6 | 33.49
+Output  | 0.013675   | 0.014766   | 0.014929   |   0.2 |  0.01
+Modify  | 19.558     | 21.817     | 24.56      |  35.3 | 12.82
+Other   |            | 4.263      |            |       |  2.51
+
+Nlocal:    62.5 ave 71 max 54 min
+Histogram: 2 0 4 3 7 7 2 5 1 1
+Nghost:    1381.91 ave 1426 max 1343 min
+Histogram: 3 6 2 4 1 3 6 1 3 3
+Neighs:    6004.25 ave 6872 max 5037 min
+Histogram: 3 1 3 6 1 5 2 4 4 3
+
+Total # of neighbors = 192136
+Ave neighs/atom = 96.068
+Neighbor list builds = 40221
+Dangerous builds = 0
+
+Total wall time: 0:02:50
diff --git a/examples/HEAT/log.spce_ehex b/examples/HEAT/log.spce_ehex
new file mode 100644
index 0000000000..eaccebf078
--- /dev/null
+++ b/examples/HEAT/log.spce_ehex
@@ -0,0 +1,574 @@
+
+# energy flux into the reservoir
+ variable F         	equal 0.075
+
+# timestep
+ variable dt             equal 3.0
+
+# simulation time for the production run (1 ns)
+ variable tprod      	equal 1000000
+
+# total number of timesteps
+ variable Nprod      	equal floor(${tprod}/${dt})
+ variable Nprod      	equal floor(1000000/${dt})
+ variable Nprod      	equal floor(1000000/3)
+
+# parameters for the SPC/E model
+ variable epsOO       	equal 0.15535
+ variable sigOO       	equal 3.166
+ variable theta       	equal 109.47
+
+# long-range and short-range cutoffs, respectively
+ variable cutC        	equal (xhi-xlo)/2.
+ variable cutLJ  	equal 11
+
+# specification of units, spatial dimensions, boundary conditions and atom-style
+ units        real
+ dimension    3
+ boundary     p p p
+ atom_style   full
+ read_data    "data.spce"
+  orthogonal box = (-12.6314 -12.6314 -25.2628) to (12.6314 12.6314 25.2628)
+  2 by 4 by 4 MPI processor grid
+  reading atoms ...
+  3072 atoms
+  reading velocities ...
+  3072 velocities
+  scanning bonds ...
+  2 = max bonds/atom
+  scanning angles ...
+  1 = max angles/atom
+  reading bonds ...
+  2048 bonds
+  reading angles ...
+  1024 angles
+  2 = max # of 1-2 neighbors
+  1 = max # of 1-3 neighbors
+  1 = max # of 1-4 neighbors
+  2 = max # of special neighbors
+
+# group atoms to molecules
+ group    O type 2
+1024 atoms in group O
+ group    H type 1
+2048 atoms in group H
+ group    water type 1 2
+3072 atoms in group water
+
+# define the pair style with long-range Coulomb interaction
+# and short-range LJ interaction
+ pair_style    	lj/cut/coul/long ${cutLJ} ${cutC}
+ pair_style    	lj/cut/coul/long 11 ${cutC}
+ pair_style    	lj/cut/coul/long 11 12.6314
+ pair_coeff    	2 2 ${epsOO} ${sigOO}
+ pair_coeff    	2 2 0.15535 ${sigOO}
+ pair_coeff    	2 2 0.15535 3.166
+ pair_coeff    	1 2 0 0
+ pair_coeff    	1 1 0 0
+
+# use Ewald summation with a precision of 1.e-5
+ kspace_style   ewald 1.e-5
+
+# use harmonic bonds between sites of a molecules
+# NOTE: this will not have any effects as we use RATTLE to keep the bonds fixed,
+#       but it is recommended.
+ bond_style    	harmonic
+ angle_style   	harmonic
+ bond_coeff    	1 1000.00 1.000
+ angle_coeff   	1 100.0 ${theta}
+ angle_coeff   	1 100.0 109.47
+
+# increase neigbor skin because of the large timestep
+ neighbor  4.5 bin
+
+# use standard correction terms for the truncated tail of the LJ potential
+ pair_modify tail yes
+
+ variable    Nsamp    equal 10
+ variable    Nrepeat  equal floor(${Nprod}/${Nsamp})
+ variable    Nrepeat  equal floor(333333/${Nsamp})
+ variable    Nrepeat  equal floor(333333/10)
+ variable    Nevery   equal ${Nsamp}*${Nrepeat}
+ variable    Nevery   equal 10*${Nrepeat}
+ variable    Nevery   equal 10*33333
+
+# compute the centre of mass velocity of the box (vcmx, vcmy, vcmz)
+ variable vcmx equal "vcm(all,x)"
+ variable vcmy equal "vcm(all,y)"
+ variable vcmz equal "vcm(all,z)"
+ variable vcm2 equal v_vcmx*v_vcmx+v_vcmy*v_vcmy+v_vcmz*v_vcmz
+
+# compute temperature, pressure, potential energy, kinetic energy and total energy
+ compute   cT  all temp
+ compute   cP  all pressure thermo_temp
+ compute   cPe all pe
+ compute   cKe all ke
+ variable  vE  equal c_cKe+c_cPe
+
+# specify the reservoir extents
+ variable Lz          equal zhi-zlo
+ variable delta       equal 4
+ variable dz          equal ${Lz}/60
+ variable dz          equal 50.5255/60
+ variable zlo_Thi     equal -${Lz}/4.-${delta}/2.
+ variable zlo_Thi     equal -50.5255/4.-${delta}/2.
+ variable zlo_Thi     equal -50.5255/4.-4/2.
+ variable zhi_Thi     equal ${zlo_Thi}+${delta}
+ variable zhi_Thi     equal -14.631375+${delta}
+ variable zhi_Thi     equal -14.631375+4
+ variable zlo_Tlo     equal ${Lz}/4.-${delta}/2.
+ variable zlo_Tlo     equal 50.5255/4.-${delta}/2.
+ variable zlo_Tlo     equal 50.5255/4.-4/2.
+ variable zhi_Tlo     equal ${zlo_Tlo}+${delta}
+ variable zhi_Tlo     equal 10.631375+${delta}
+ variable zhi_Tlo     equal 10.631375+4
+
+# create regions of low and high temperature and apply thermostats
+ region   Thi_region     block INF INF INF INF ${zlo_Thi} ${zhi_Thi}
+ region   Thi_region     block INF INF INF INF -14.631375 ${zhi_Thi}
+ region   Thi_region     block INF INF INF INF -14.631375 -10.631375
+ region   Tlo_region     block INF INF INF INF ${zlo_Tlo} ${zhi_Tlo}
+ region   Tlo_region     block INF INF INF INF 10.631375 ${zhi_Tlo}
+ region   Tlo_region     block INF INF INF INF 10.631375 14.631375
+
+# compute temperature of reservoirs using 3 degrees of freedom for every atom
+ compute  cTlo   water temp/region Tlo_region
+ compute  cThi   water temp/region Thi_region
+
+# rescale temperature to correct for the constraint bonds (6 instead of 9 degrees of freedom per molecule)
+ variable  Tlo_act    equal c_cTlo/2*3
+ variable  Thi_act    equal c_cThi/2*3
+
+# thermostat the reservoirs using the eHEX algorithm
+# NOTE: add the keyword "hex" at the end of each of the two following lines
+#       if you want to use the HEX algorithm.
+
+ fix fHi all ehex 1  ${F}   region Thi_region com constrain
+ fix fHi all ehex 1  0.075   region Thi_region com constrain
+ fix fLo all ehex 1 -${F}   region Tlo_region com constrain
+ fix fLo all ehex 1 -0.075   region Tlo_region com constrain
+
+# use velocity Verlet integration
+ fix fNVE all nve
+
+# calculate the (kinetic) temperature from the kinetic
+# energy per atom
+# kB is Boltzmann's constant
+# NOTE: For simplicity, we do not subtract the centre of mass
+#       velocity of the individual slabs in this example script.
+#       However, we did take this into account in the publication.
+#       (The differences are negligible for our setup.)
+
+ variable  kB  equal  0.001987204
+ compute   ke  water  ke/atom
+ variable  T   atom   c_ke/${kB}
+ variable  T   atom   c_ke/0.001987204
+
+# use RATTLE with a precision of 1.e-10
+ fix    fRattle all rattle 1e-10 400 0 b 1 a 1
+  0 = # of size 2 clusters
+  0 = # of size 3 clusters
+  0 = # of size 4 clusters
+  1024 = # of frozen angles
+
+# output the timestep, temperatures (average, cold reservoir, hot reservoir), energies (kinetic, potential and total),
+# pressure and squared com velocity every 100 timesteps
+ reset_timestep  0
+ timestep        ${dt}
+ timestep        3
+
+ thermo_style    custom step temp v_Tlo_act v_Thi_act ke pe etotal press v_vcm2
+ thermo_modify   flush yes
+ thermo          1000
+
+ compute         cchT  all  chunk/atom bin/1d z lower ${dz}
+ compute         cchT  all  chunk/atom bin/1d z lower 0.842091666666667
+ fix             fchT  all  ave/chunk  ${Nsamp} ${Nrepeat} ${Nevery} cchT v_T file out.Tspce_ehex
+ fix             fchT  all  ave/chunk  10 ${Nrepeat} ${Nevery} cchT v_T file out.Tspce_ehex
+ fix             fchT  all  ave/chunk  10 33333 ${Nevery} cchT v_T file out.Tspce_ehex
+ fix             fchT  all  ave/chunk  10 33333 333330 cchT v_T file out.Tspce_ehex
+
+ fix             fE    all  ave/time 10 500 5000 v_vE file out.Espce_ehex
+ run             ${Nprod}
+ run             333333
+Ewald initialization ...
+  G vector (1/distance) = 0.234029
+  estimated absolute RMS force accuracy = 0.00363217
+  estimated relative force accuracy = 1.09382e-05
+  KSpace vectors: actual max1d max3d = 903 11 6083
+                  kxmax kymax kzmax  = 6 6 11
+Neighbor list info ...
+  1 neighbor list requests
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 17.1314
+  ghost atom cutoff = 17.1314
+  binsize = 8.5657 -> bins = 3 3 6
+Memory usage per processor = 8.42898 Mbytes
+Step Temp Tlo_act Thi_act KinEng PotEng TotEng Press vcm2 
+       0    399.28553    345.31026    514.38426    2436.3278    -10062.57   -7626.2426    316.77546 8.2636936e-24 
+    1000     399.6682    350.66492    518.51571    2438.6627   -10064.857   -7626.1945    810.53354 8.3674222e-24 
+    2000     396.4779     339.3864    407.97272    2419.1964   -10044.579   -7625.3825    460.55061 8.0803372e-24 
+    3000    395.92531     330.6446    448.97382    2415.8247    -10041.36   -7625.5351    463.38456 8.1595614e-24 
+    4000    409.17516    360.38407    463.71534    2496.6715   -10123.152   -7626.4802     1102.238 8.2702223e-24 
+    5000    400.53481    368.14838    495.34136    2443.9505   -10071.338   -7627.3871    459.34194 8.2783341e-24 
+    6000    398.97908    332.58923    492.80059    2434.4579   -10060.859   -7626.4014    54.132686 8.3068063e-24 
+    7000    400.47957    338.32769    446.54739    2443.6135   -10069.419   -7625.8058    486.51352 8.1855175e-24 
+    8000    387.79946    329.78505    426.39032     2366.243   -9991.5798   -7625.3368    122.09668 8.195384e-24 
+    9000    405.40434    357.36778    488.18636     2473.663   -10099.409    -7625.746    369.18523 7.9704648e-24 
+   10000    400.15215      363.426    462.54315    2441.6157   -10067.313   -7625.6977    139.29474 7.6478681e-24 
+   11000    399.14925     337.7552    508.06841    2435.4962   -10060.746   -7625.2493    418.10063 7.6346817e-24 
+   12000    393.84637    373.28607    458.46909    2403.1396   -10028.174   -7625.0348    1041.5395 7.7409609e-24 
+   13000    396.82077    302.85657    457.76724    2421.2885   -10047.984   -7626.6954    1305.9164 7.6835847e-24 
+   14000    401.45642    365.01054    495.21712    2449.5739   -10075.933   -7626.3591    526.97968 7.5104131e-24 
+   15000    401.69507    341.91785    427.17725    2451.0301   -10076.876   -7625.8455    415.64129 7.6870869e-24 
+   16000    399.06777    313.71421    490.04511     2434.999   -10060.503   -7625.5037    797.76607 7.6917718e-24 
+   17000    401.35793    346.26296    472.48763    2448.9729   -10075.523   -7626.5505    56.041203 7.4420754e-24 
+   18000    401.17586    361.74344    436.22786     2447.862    -10073.98   -7626.1182    1253.8589 7.6399755e-24 
+   19000    400.86775     340.3354    461.90185    2445.9821    -10072.14   -7626.1576    19.322007 7.6407385e-24 
+   20000    403.04183    373.78668    461.63844    2459.2477    -10086.03   -7626.7821    855.50585 7.4405054e-24 
+   21000    407.13073     321.2654    482.55205     2484.197   -10110.973   -7626.7758    784.67746 7.4229952e-24 
+   22000    395.49224    320.26036    477.02015    2413.1822   -10037.919   -7624.7372    136.66943 7.0700737e-24 
+   23000    390.70367    330.46361     466.6239    2383.9637   -10009.159    -7625.195    569.45273 6.8462516e-24 
+   24000    398.94315    331.51966    525.57944    2434.2386   -10060.396   -7626.1569   -335.49299 6.9410859e-24 
+   25000    396.34735     323.8741    454.05214    2418.3998   -10044.638    -7626.238    356.85221 7.2332687e-24 
+   26000    403.26348    329.59619    494.70221    2460.6001   -10087.282   -7626.6818    449.98659 7.0196976e-24 
+   27000    395.97368    350.64775    454.65795    2416.1198   -10042.005   -7625.8852    870.94348 6.9121724e-24 
+   28000    398.75695     329.9947    445.39014    2433.1025   -10059.388   -7626.2852    499.29574 6.9403516e-24 
+   29000     401.1849    371.44607    445.48491    2447.9172   -10074.335    -7626.418     988.6286 6.9281631e-24 
+   30000    393.56112    345.46687    452.42406     2401.399   -10026.981   -7625.5818    787.66489 6.6703134e-24 
+   31000    398.55796    331.55113    487.85189    2431.8884   -10057.529    -7625.641    166.32327 6.6689185e-24 
+   32000     403.4613    349.79884    477.53639    2461.8072    -10089.14   -7627.3331    1141.2975 7.0117113e-24 
+   33000    414.21458    362.00189    505.64621    2527.4206   -10154.836   -7627.4151    1403.6786 7.0159013e-24 
+   34000    401.44706    340.92014    445.76959    2449.5168   -10075.942   -7626.4249    627.52806 7.2180204e-24 
+   35000    385.74819    335.32102    434.24611    2353.7267   -9978.0337    -7624.307    635.54437 7.5638984e-24 
+   36000    405.10601    361.69158    464.92937    2471.8427   -10097.819   -7625.9764    553.32332 7.7141469e-24 
+   37000    397.76375     341.8547    459.88862    2427.0423   -10052.632     -7625.59    269.24637 7.8741055e-24 
+   38000    398.96174    337.60111    456.18721    2434.3521     -10060.2   -7625.8478    174.85985 8.1286051e-24 
+   39000    393.82479    352.37463    450.25909    2403.0079   -10029.213   -7626.2049    1187.4008 8.672361e-24 
+   40000    400.36675     348.9358    460.46364     2442.925    -10068.41   -7625.4851    485.07168 8.6522759e-24 
+   41000    403.36947    358.51928    449.57887    2461.2468   -10087.033   -7625.7858    871.96877 8.729163e-24 
+   42000    388.31358    342.69773    442.64189      2369.38   -9993.6819   -7624.3018    636.95092 8.9132525e-24 
+   43000    395.17098    293.65068    452.82274    2411.2219   -10036.563   -7625.3412    564.05424 8.5574528e-24 
+   44000    399.64727    355.81869    524.22619     2438.535   -10063.993   -7625.4584    757.70978 8.0806055e-24 
+   45000    395.51996    324.71217    413.66421    2413.3513    -10038.06   -7624.7091    863.77464 8.025094e-24 
+   46000    391.32666    313.75152    480.26208     2387.765   -10013.325   -7625.5597    399.83894 8.413524e-24 
+   47000    400.76129    348.15878     443.3583    2445.3324   -10071.092     -7625.76      611.597 7.9488856e-24 
+   48000    409.06205    344.05555    458.92887    2495.9813   -10121.841   -7625.8594    257.58313 7.8961787e-24 
+   49000    407.43818    367.66261    489.07563    2486.0729   -10112.645   -7626.5723    474.21049 7.8853668e-24 
+   50000    396.18008    321.97001    499.99213    2417.3792   -10043.143   -7625.7636    366.37899 7.8325352e-24 
+   51000     408.9032    308.34332    442.79502    2495.0121   -10121.953   -7626.9406    241.38519 7.8928693e-24 
+   52000    394.92404     354.1587    434.20561    2409.7152   -10035.345     -7625.63    304.23364 7.7944689e-24 
+   53000    400.67392    345.66982    479.02455    2444.7993   -10070.352   -7625.5526     490.4518 8.2911037e-24 
+   54000    396.58892    325.71159    469.32755    2419.8738   -10046.126   -7626.2526    768.74413 8.0366039e-24 
+   55000    397.45024    360.57296      412.106    2425.1293   -10049.726   -7624.5971   -53.271271 7.7044426e-24 
+   56000     391.8861    371.26965    471.73021    2391.1785   -10016.727   -7625.5485    856.92443 7.2756758e-24 
+   57000    407.99884    335.86624    526.17846    2489.4939   -10116.291   -7626.7969    542.58751 7.136995e-24 
+   58000    389.28281    332.40431    446.65683     2375.294   -10000.569    -7625.275    552.77599 6.6918796e-24 
+   59000    396.14751    329.02753    490.83097    2417.1804   -10043.111   -7625.9308    1873.7076 7.0884545e-24 
+   60000    400.48388    341.53138    469.88289    2443.6398   -10069.849   -7626.2097    866.78751 7.0077385e-24 
+   61000     405.0529    360.40811    473.42837    2471.5186   -10098.085   -7626.5659    589.56864 7.2801999e-24 
+   62000    402.80944    352.88699     458.8553    2457.8297   -10083.512   -7625.6821    931.53288 7.5975659e-24 
+   63000    394.23154    365.89877    465.63434    2405.4897   -10030.388   -7624.8987    495.71886 7.5605967e-24 
+   64000    402.70172    356.36226    483.96143    2457.1724   -10082.705   -7625.5326     652.6968 7.4810218e-24 
+   65000    405.83402    372.15033    466.22488    2476.2848   -10102.939   -7626.6539     707.4654 7.4770847e-24 
+   66000    402.83249    364.55904    429.24075    2457.9703   -10084.476   -7626.5061    189.74867 7.5223812e-24 
+   67000    393.86151     356.7876    508.87718    2403.2319   -10028.311   -7625.0792    619.40063 7.2162359e-24 
+   68000    394.04597    337.63039    477.20695    2404.3575   -10030.134   -7625.7766    370.54724 7.1200229e-24 
+   69000    395.43022    365.07574    441.40661    2412.8037   -10039.307   -7626.5032    71.843512 7.3605622e-24 
+   70000    401.20457    343.26271     477.7732    2448.0372   -10073.559   -7625.5221    165.48772 7.0785685e-24 
+   71000    402.24809    344.81761    451.63484    2454.4045   -10080.232   -7625.8277     744.0284 7.2460812e-24 
+   72000    399.55459    374.72185     448.9371    2437.9695   -10064.675   -7626.7056    272.84926 7.6144831e-24 
+   73000    395.77443    380.61122    467.77232     2414.904   -10041.316   -7626.4125    645.93262 7.3997026e-24 
+   74000    390.49062     347.8078    434.09228    2382.6637   -10008.374   -7625.7102    485.84117 7.4857321e-24 
+   75000    402.36317    344.00711    467.78251    2455.1067   -10080.557   -7625.4506    827.68657 7.6638656e-24 
+   76000    398.04237    343.92203    444.41844    2428.7424   -10053.548   -7624.8058    800.45171 7.6048201e-24 
+   77000    405.26409    348.28239    458.88491    2472.8073   -10099.592   -7626.7844    981.02843 7.3224151e-24 
+   78000     399.4194    321.49584    430.68752    2437.1446   -10062.896   -7625.7516    600.53295 7.3215622e-24 
+   79000    403.53179    376.82783    421.80565    2462.2373   -10088.271   -7626.0338    455.28811 7.6692865e-24 
+   80000    403.32714    366.12748     469.8043    2460.9886   -10087.918   -7626.9292    245.00002 7.6751832e-24 
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+  230000    392.99734     337.6426    485.01956     2397.959    -10023.18   -7625.2209    245.54594 3.4917031e-24 
+  231000     402.1704    326.71146    448.87017    2453.9304   -10080.734   -7626.8039    626.11619 3.3965511e-24 
+  232000    399.77126    363.72298    467.28106    2439.2916   -10066.678   -7627.3863     111.7073 3.4047098e-24 
+  233000    402.08669    349.37976      408.386    2453.4197   -10079.358   -7625.9381    416.28687 3.4298021e-24 
+  234000    406.64506      299.277    458.04576    2481.2336   -10108.748   -7627.5148     167.2598 3.4449528e-24 
+  235000    394.32368    343.17935    497.58442     2406.052   -10030.811    -7624.759    432.47872 3.4090739e-24 
+  236000    394.43629    381.45732    477.27495    2406.7391   -10032.573   -7625.8338    929.00777 3.2836525e-24 
+  237000    399.30893    372.53483    446.76493    2436.4705   -10062.765   -7626.2949    778.58092 3.2995246e-24 
+  238000    399.03681    341.10557    464.05726    2434.8102   -10061.826   -7627.0158    610.89156 3.3395727e-24 
+  239000    396.38251    319.50241    479.25532    2418.6143    -10043.64   -7625.0257    843.21988 3.4195989e-24 
+  240000    396.13572     385.6302    440.12991    2417.1085   -10042.743   -7625.6345    413.16513 3.3351272e-24 
+  241000    406.91046    368.78466    483.73359    2482.8529   -10108.536    -7625.683    493.55359 3.4604847e-24 
+  242000    389.27692    343.53759    459.17945     2375.258    -9999.529    -7624.271    609.13643 3.4641767e-24 
+  243000    389.27932    305.05682    464.66059    2375.2727   -10000.941   -7625.6682    1175.3163 3.5224437e-24 
+  244000    406.66435     319.6153    470.00726    2481.3513   -10109.113   -7627.7618    387.43252 3.4380413e-24 
+  245000    393.88892    349.98199    438.68239    2403.3992   -10029.086    -7625.687    684.73678 3.3999299e-24 
+  246000    403.65952    347.82612    436.11425    2463.0166   -10089.479   -7626.4626    106.97003 3.2760664e-24 
+  247000    404.39785    341.26879    488.05061    2467.5217   -10094.643   -7627.1213    513.01765 3.1883993e-24 
+  248000    396.78873    335.60415    466.87975     2421.093   -10046.669   -7625.5758    920.31631 3.255637e-24 
+  249000    393.11472    341.56045    475.52691    2398.6753   -10024.894   -7626.2192    196.44641 3.2136539e-24 
+  250000     402.6381    384.80764    464.19682    2456.7842   -10084.363   -7627.5786     858.7842 3.1731854e-24 
+  251000    394.44538    335.82213    441.05031    2406.7946   -10032.381    -7625.586    618.01063 3.1916498e-24 
+  252000    392.39633    311.13226    470.22042    2394.2918   -10019.233   -7624.9407    402.35013 3.3386173e-24 
+  253000    400.12702    317.34326    488.94448    2441.4623   -10068.275   -7626.8128    1119.6593 3.0579933e-24 
+  254000     406.7875     354.3461    460.82698    2482.1027   -10109.228   -7627.1257    313.39098 3.1350702e-24 
+  255000    405.86519    318.31803    472.07681     2476.475   -10103.069   -7626.5938    562.36432 3.121776e-24 
+  256000    409.89045    362.66522     464.0064     2501.036   -10128.721   -7627.6852    957.52986 2.8327401e-24 
+  257000    405.78579    353.68052      428.875    2475.9905   -10102.282   -7626.2919    727.40285 2.8738479e-24 
+  258000    403.68242     363.9549    520.29528    2463.1563   -10088.536   -7625.3802   -490.68173 2.7886387e-24 
+  259000    387.57853    329.40073    447.86134    2364.8949   -9991.0551   -7626.1602    521.95078 2.8386917e-24 
+  260000    391.05812    365.87938    478.06218    2386.1264   -10011.877   -7625.7511    457.51312 2.609663e-24 
+  261000    396.61688    352.29609    474.19165    2420.0444   -10045.644   -7625.5997    1012.6263 2.6002298e-24 
+  262000    393.33469     340.8646    461.32023    2400.0174   -10026.963   -7626.9456   -113.20972 2.5131648e-24 
+  263000     394.0413    330.96611    486.17652     2404.329   -10029.415   -7625.0865    375.64681 2.3775021e-24 
+  264000    392.93318    337.84884     418.7966    2397.5675   -10023.643   -7626.0758    615.92641 2.3720438e-24 
+  265000    397.50427    329.48614    429.35169     2425.459   -10051.103   -7625.6436    687.95084 2.3103281e-24 
+  266000    401.13847    347.97779    441.33349    2447.6339   -10074.496   -7626.8625    899.78472 2.2811998e-24 
+  267000    392.54052     373.1295    461.94227    2395.1716   -10021.891   -7626.7192    1303.2652 2.2007216e-24 
+  268000    405.90121    353.33495    496.48525    2476.6948   -10102.756   -7626.0608    475.64632 2.2508669e-24 
+  269000    394.70706    344.54853    494.77008    2408.3913   -10034.182   -7625.7909    833.28155 2.2166793e-24 
+  270000    402.75785    331.48439    462.59586    2457.5149    -10084.33   -7626.8149    548.47704 2.3827304e-24 
+  271000    405.39602    339.19548    443.01669    2473.6122    -10100.42   -7626.8077    435.51484 2.515116e-24 
+  272000    386.52846    315.38559    483.06637    2358.4877   -9983.7484   -7625.2607    1097.0257 2.4624015e-24 
+  273000    396.91674    351.36419     445.8735    2421.8741   -10048.514   -7626.6401     595.5938 2.5568556e-24 
+  274000    394.53055    299.56357    424.52621    2407.3142   -10032.543   -7625.2289    550.58264 2.5236127e-24 
+  275000    403.69265    334.39146    460.94774    2463.2188   -10090.446   -7627.2273      614.697 2.6470858e-24 
+  276000    393.47257    336.40897    444.12831    2400.8587   -10026.396   -7625.5371    611.99703 2.7943925e-24 
+  277000    396.58451     350.9375    464.29726    2419.8469   -10046.314    -7626.467    214.98907 2.9341478e-24 
+  278000    403.54315    352.75172    483.72167    2462.3066   -10089.194   -7626.8877    299.11711 2.8858595e-24 
+  279000    402.41107    359.41469    415.05668    2455.3989   -10083.498   -7628.0994    204.57354 2.7926453e-24 
+  280000    397.44628      340.421    476.27591    2425.1052   -10050.689   -7625.5834    405.18825 2.8410989e-24 
+  281000    402.10749    321.86806    484.33232    2453.5466   -10080.481   -7626.9344    603.56053 2.7858167e-24 
+  282000    392.15826    342.86691    445.62376    2392.8392   -10018.753   -7625.9142    115.81024 2.6474981e-24 
+  283000     384.4924    307.41049     436.5028    2346.0643   -9970.8975   -7624.8332    520.18192 2.7383591e-24 
+  284000    400.11036    334.90303    432.70324    2441.3606   -10068.036   -7626.6757    264.43649 2.7884823e-24 
+  285000    396.11833    367.05352     424.2972    2417.0024   -10043.542   -7626.5395     26.20131 2.8720199e-24 
+  286000    396.26339    349.40869    434.25759    2417.8875   -10044.091   -7626.2033    329.98235 2.9244957e-24 
+  287000    400.10361    362.90567    423.88278    2441.3195   -10067.784   -7626.4648    607.81647 2.7256047e-24 
+  288000     391.9022    346.28096    471.69693    2391.2768    -10016.23   -7624.9529    820.96213 2.6576805e-24 
+  289000     387.6666    329.67717    430.08944    2365.4323    -9990.077   -7624.6447    833.58067 2.5712457e-24 
+  290000     393.6273    334.60262    420.57452    2401.8028   -10027.981   -7626.1783    476.85459 2.5994833e-24 
+  291000    409.29641    312.70395    445.78229    2497.4114   -10123.797   -7626.3852    406.62784 2.4889697e-24 
+  292000    401.86561    348.16904     462.0247    2452.0707   -10076.438   -7624.3672    586.25435 2.3508111e-24 
+  293000    392.72347    329.62376    438.62819    2396.2879   -10022.429   -7626.1413    525.03485 2.1847439e-24 
+  294000    396.35724    342.10312     508.0937    2418.4602   -10044.218   -7625.7577    759.06278 2.0758419e-24 
+  295000    399.36699    376.49234    449.97982    2436.8248   -10062.943   -7626.1187    426.30173 2.1804118e-24 
+  296000    398.13154    309.56719    418.07669    2429.2865   -10055.194   -7625.9073    373.67063 1.9691384e-24 
+  297000    396.93759    349.06409    438.20318    2422.0013   -10047.747   -7625.7453    876.74739 2.083423e-24 
+  298000    411.82088    353.00771    510.73707    2512.8149    -10140.25   -7627.4349    451.32942 1.9806472e-24 
+  299000    397.08112    332.93943    446.18548    2422.8771   -10049.812   -7626.9353    1051.6015 1.9833611e-24 
+  300000    399.32386    305.12198    451.51497    2436.5617   -10064.061   -7627.4995    536.77963 1.9828425e-24 
+  301000     397.4376     365.8162    492.86209    2425.0522   -10050.868   -7625.8156    -315.5025 2.2473483e-24 
+  302000    403.05986    330.02057    531.10253    2459.3577   -10085.567    -7626.209    1522.0797 2.1300499e-24 
+  303000    404.63994    327.51587    486.57974    2468.9989   -10095.067    -7626.068    485.23122 2.2780919e-24 
+  304000    389.29588    312.11096     465.8965    2375.3738   -10000.368   -7624.9946    1021.3292 2.3365373e-24 
+  305000    389.28201    337.54357    436.71808    2375.2891   -10000.763   -7625.4737    237.17774 2.4771912e-24 
+  306000    397.21703    349.69205    475.90382    2423.7064   -10050.585   -7626.8782    451.49664 2.493797e-24 
+  307000     394.9687    325.97502    471.22207    2409.9877   -10035.267   -7625.2789    911.41151 2.6805479e-24 
+  308000    400.24559    346.89356    468.83991    2442.1858   -10068.645   -7626.4593    584.10123 2.8721683e-24 
+  309000    400.87683    333.19579    484.93965    2446.0374   -10071.793   -7625.7554    280.95614 3.017198e-24 
+  310000    398.70629    366.31548    430.17831    2432.7934    -10057.58   -7624.7861    194.03866 2.9388208e-24 
+  311000    395.29309    356.85212    454.73614     2411.967   -10038.462   -7626.4951     1513.012 2.8717806e-24 
+  312000    395.86192    351.98923    445.75368    2415.4379   -10041.052   -7625.6138      697.147 2.8123105e-24 
+  313000    398.91806    369.25296    480.25195    2434.0856   -10060.594   -7626.5088    1193.3774 3.0528649e-24 
+  314000    397.46908    381.74368    479.89916    2425.2443   -10051.409   -7626.1645    970.96257 2.9432432e-24 
+  315000    388.88575    385.65042    439.69937    2372.8713    -9998.409   -7625.5377    331.76518 2.8263791e-24 
+  316000    402.51549     346.1234    453.29766    2456.0361   -10082.071   -7626.0352    648.57559 2.7960817e-24 
+  317000    391.60087    338.87215    548.21915    2389.4381   -10014.296   -7624.8574     470.3507 2.8748585e-24 
+  318000    415.90486    350.77177    482.47637    2537.7342   -10164.381   -7626.6471    98.356192 3.0352123e-24 
+  319000    381.11161    339.62575    403.65411    2325.4357   -9950.4736   -7625.0379    812.66782 3.0714218e-24 
+  320000    389.61697    337.65689    500.49824    2377.3329   -10002.527   -7625.1939    402.06942 3.1984594e-24 
+  321000    389.22621     320.0831    462.64121    2374.9486   -10001.171   -7626.2227    702.28565 3.3334796e-24 
+  322000    394.87373    330.47042    434.60642    2409.4082   -10036.661   -7627.2528    996.17425 3.0170861e-24 
+  323000    404.11699    339.23872    481.88746     2465.808   -10092.887   -7627.0795    920.41355 2.9491648e-24 
+  324000    402.88315    303.23277    452.18047    2458.2795    -10085.27    -7626.991    442.97341 2.7699513e-24 
+  325000    392.17239    351.52226    461.91428    2392.9254   -10018.731    -7625.806    647.59343 2.7433186e-24 
+  326000    399.27293    348.37925    477.42217    2436.2509   -10062.656   -7626.4056    625.12988 2.9478186e-24 
+  327000    393.10449    325.10059     459.8579    2398.6128    -10026.09   -7627.4772    1401.8328 3.0083555e-24 
+  328000    400.71355    342.21843    423.13161    2445.0412   -10071.682   -7626.6404    194.36793 2.966981e-24 
+  329000    386.15577    340.00098    430.75104    2356.2137   -9980.7421   -7624.5284    173.23007 3.0620374e-24 
+  330000    391.55319    327.96031    454.03452    2389.1472   -10015.532   -7626.3845    933.42231 3.1165707e-24 
+  331000     395.1642    344.77984     457.7902    2411.1806   -10037.989   -7626.8089    830.00999 3.1392669e-24 
+  332000    398.81926    369.59815    468.47746    2433.4827   -10060.498   -7627.0153    608.22167 3.1896179e-24 
+  333000    400.77871     322.4412    422.66428    2445.4387   -10071.061   -7625.6218    444.52956 2.9744079e-24 
+  333333    394.00501    321.40483      494.893    2404.1075   -10030.441   -7626.3333     781.5773  2.92248e-24 
+Loop time of 1905.78 on 32 procs for 333333 steps with 3072 atoms
+
+Performance: 45.336 ns/day, 0.529 hours/ns, 174.907 timesteps/s
+100.0% CPU use with 32 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 491.27     | 637.64     | 789.54     | 375.9 | 33.46
+Bond    | 0.15629    | 0.22951    | 0.30402    |   6.5 |  0.01
+Kspace  | 562.21     | 704.47     | 846.18     | 336.0 | 36.97
+Neigh   | 56.401     | 56.567     | 56.745     |   1.5 |  2.97
+Comm    | 132.58     | 157.08     | 174.05     |  98.4 |  8.24
+Output  | 0.079991   | 0.080906   | 0.088337   |   0.5 |  0.00
+Modify  | 338.14     | 339.52     | 341.13     |   5.1 | 17.82
+Other   |            | 10.18      |            |       |  0.53
+
+Nlocal:    96 ave 111 max 84 min
+Histogram: 2 4 0 10 3 5 2 4 1 1
+Nghost:    8407.69 ave 8550 max 8297 min
+Histogram: 2 1 9 1 8 2 5 1 2 1
+Neighs:    96320.8 ave 119221 max 72553 min
+Histogram: 2 3 4 4 3 3 4 4 2 3
+
+Total # of neighbors = 3082264
+Ave neighs/atom = 1003.34
+Ave special neighs/atom = 2
+Neighbor list builds = 14579
+Dangerous builds = 0
+
+Total wall time: 0:31:45
diff --git a/examples/HEAT/log.spce_hex b/examples/HEAT/log.spce_hex
new file mode 100644
index 0000000000..6dc633b112
--- /dev/null
+++ b/examples/HEAT/log.spce_hex
@@ -0,0 +1,574 @@
+
+# energy flux into the reservoir
+ variable F         	equal 0.075
+
+# timestep
+ variable dt             equal 3.0
+
+# simulation time for the production run (1 ns)
+ variable tprod      	equal 1000000
+
+# total number of timesteps
+ variable Nprod      	equal floor(${tprod}/${dt})
+ variable Nprod      	equal floor(1000000/${dt})
+ variable Nprod      	equal floor(1000000/3)
+
+# parameters for the SPC/E model
+ variable epsOO       	equal 0.15535
+ variable sigOO       	equal 3.166
+ variable theta       	equal 109.47
+
+# long-range and short-range cutoffs, respectively
+ variable cutC        	equal (xhi-xlo)/2.
+ variable cutLJ  	equal 11
+
+# specification of units, spatial dimensions, boundary conditions and atom-style
+ units        real
+ dimension    3
+ boundary     p p p
+ atom_style   full
+ read_data    "data.spce"
+  orthogonal box = (-12.6314 -12.6314 -25.2628) to (12.6314 12.6314 25.2628)
+  2 by 4 by 4 MPI processor grid
+  reading atoms ...
+  3072 atoms
+  reading velocities ...
+  3072 velocities
+  scanning bonds ...
+  2 = max bonds/atom
+  scanning angles ...
+  1 = max angles/atom
+  reading bonds ...
+  2048 bonds
+  reading angles ...
+  1024 angles
+  2 = max # of 1-2 neighbors
+  1 = max # of 1-3 neighbors
+  1 = max # of 1-4 neighbors
+  2 = max # of special neighbors
+
+# group atoms to molecules
+ group    O type 2
+1024 atoms in group O
+ group    H type 1
+2048 atoms in group H
+ group    water type 1 2
+3072 atoms in group water
+
+# define the pair style with long-range Coulomb interaction
+# and short-range LJ interaction
+ pair_style    	lj/cut/coul/long ${cutLJ} ${cutC}
+ pair_style    	lj/cut/coul/long 11 ${cutC}
+ pair_style    	lj/cut/coul/long 11 12.6314
+ pair_coeff    	2 2 ${epsOO} ${sigOO}
+ pair_coeff    	2 2 0.15535 ${sigOO}
+ pair_coeff    	2 2 0.15535 3.166
+ pair_coeff    	1 2 0 0
+ pair_coeff    	1 1 0 0
+
+# use Ewald summation with a precision of 1.e-5
+ kspace_style   ewald 1.e-5
+
+# use harmonic bonds between sites of a molecules
+# NOTE: this will not have any effects as we use RATTLE to keep the bonds fixed,
+#       but it is recommended.
+ bond_style    	harmonic
+ angle_style   	harmonic
+ bond_coeff    	1 1000.00 1.000
+ angle_coeff   	1 100.0 ${theta}
+ angle_coeff   	1 100.0 109.47
+
+# use standard correction terms for the truncated tail of the LJ potential
+ pair_modify tail yes
+
+# increase neigbor skin because of the large timestep
+ neighbor  4.5 bin
+
+ variable    Nsamp    equal 10
+ variable    Nrepeat  equal floor(${Nprod}/${Nsamp})
+ variable    Nrepeat  equal floor(333333/${Nsamp})
+ variable    Nrepeat  equal floor(333333/10)
+ variable    Nevery   equal ${Nsamp}*${Nrepeat}
+ variable    Nevery   equal 10*${Nrepeat}
+ variable    Nevery   equal 10*33333
+
+# compute the centre of mass velocity of the box (vcmx, vcmy, vcmz)
+ variable vcmx equal "vcm(all,x)"
+ variable vcmy equal "vcm(all,y)"
+ variable vcmz equal "vcm(all,z)"
+ variable vcm2 equal v_vcmx*v_vcmx+v_vcmy*v_vcmy+v_vcmz*v_vcmz
+
+# compute temperature, pressure, potential energy, kinetic energy and total energy
+ compute   cT  all temp
+ compute   cP  all pressure thermo_temp
+ compute   cPe all pe
+ compute   cKe all ke
+ variable  vE  equal c_cKe+c_cPe
+
+# specify the reservoir extents
+ variable Lz          equal zhi-zlo
+ variable delta       equal 4
+ variable dz          equal ${Lz}/60
+ variable dz          equal 50.5255/60
+ variable zlo_Thi     equal -${Lz}/4.-${delta}/2.
+ variable zlo_Thi     equal -50.5255/4.-${delta}/2.
+ variable zlo_Thi     equal -50.5255/4.-4/2.
+ variable zhi_Thi     equal ${zlo_Thi}+${delta}
+ variable zhi_Thi     equal -14.631375+${delta}
+ variable zhi_Thi     equal -14.631375+4
+ variable zlo_Tlo     equal ${Lz}/4.-${delta}/2.
+ variable zlo_Tlo     equal 50.5255/4.-${delta}/2.
+ variable zlo_Tlo     equal 50.5255/4.-4/2.
+ variable zhi_Tlo     equal ${zlo_Tlo}+${delta}
+ variable zhi_Tlo     equal 10.631375+${delta}
+ variable zhi_Tlo     equal 10.631375+4
+
+# create regions of low and high temperature and apply thermostats
+ region   Thi_region     block INF INF INF INF ${zlo_Thi} ${zhi_Thi}
+ region   Thi_region     block INF INF INF INF -14.631375 ${zhi_Thi}
+ region   Thi_region     block INF INF INF INF -14.631375 -10.631375
+ region   Tlo_region     block INF INF INF INF ${zlo_Tlo} ${zhi_Tlo}
+ region   Tlo_region     block INF INF INF INF 10.631375 ${zhi_Tlo}
+ region   Tlo_region     block INF INF INF INF 10.631375 14.631375
+
+# compute temperature of reservoirs using 3 degrees of freedom for every atom
+ compute  cTlo   water temp/region Tlo_region
+ compute  cThi   water temp/region Thi_region
+
+# rescale temperature to correct for the constraint bonds (6 instead of 9 degrees of freedom per molecule)
+ variable  Tlo_act    equal c_cTlo/2*3
+ variable  Thi_act    equal c_cThi/2*3
+
+# thermostat the reservoirs using the eHEX algorithm
+# NOTE: add the keyword "hex" at the end of each of the two following lines
+#       if you want to use the HEX algorithm.
+
+ fix fHi all ehex 1  ${F}   region Thi_region com constrain hex
+ fix fHi all ehex 1  0.075   region Thi_region com constrain hex
+ fix fLo all ehex 1 -${F}   region Tlo_region com constrain hex
+ fix fLo all ehex 1 -0.075   region Tlo_region com constrain hex
+
+# use velocity Verlet integration
+ fix fNVE all nve
+
+# calculate the (kinetic) temperature from the kinetic
+# energy per atom
+# kB is Boltzmann's constant
+# NOTE: For simplicity, we do not subtract the centre of mass
+#       velocity of the individual slabs in this example script.
+#       However, we did take this into account in the publication.
+#       (The differences are negligible for our setup.)
+
+ variable  kB  equal  0.001987204
+ compute   ke  water  ke/atom
+ variable  T   atom   c_ke/${kB}
+ variable  T   atom   c_ke/0.001987204
+
+# use RATTLE with a precision of 1.e-10
+ fix    fRattle all rattle 1e-10 400 0 b 1 a 1
+  0 = # of size 2 clusters
+  0 = # of size 3 clusters
+  0 = # of size 4 clusters
+  1024 = # of frozen angles
+
+# output the timestep, temperatures (average, cold reservoir, hot reservoir), energies (kinetic, potential and total),
+# pressure and squared com velocity every 100 timesteps
+ reset_timestep  0
+ timestep        ${dt}
+ timestep        3
+
+ thermo_style    custom step temp v_Tlo_act v_Thi_act ke pe etotal press v_vcm2
+ thermo_modify   flush yes
+ thermo          1000
+
+ compute         cchT  all  chunk/atom bin/1d z lower ${dz}
+ compute         cchT  all  chunk/atom bin/1d z lower 0.842091666666667
+ fix             fchT  all  ave/chunk  ${Nsamp} ${Nrepeat} ${Nevery} cchT v_T file out.Tspce_hex
+ fix             fchT  all  ave/chunk  10 ${Nrepeat} ${Nevery} cchT v_T file out.Tspce_hex
+ fix             fchT  all  ave/chunk  10 33333 ${Nevery} cchT v_T file out.Tspce_hex
+ fix             fchT  all  ave/chunk  10 33333 333330 cchT v_T file out.Tspce_hex
+
+ fix             fE    all  ave/time 10 500 5000 v_vE file out.Espce_hex
+ run             ${Nprod}
+ run             333333
+Ewald initialization ...
+  G vector (1/distance) = 0.234029
+  estimated absolute RMS force accuracy = 0.00363217
+  estimated relative force accuracy = 1.09382e-05
+  KSpace vectors: actual max1d max3d = 903 11 6083
+                  kxmax kymax kzmax  = 6 6 11
+Neighbor list info ...
+  1 neighbor list requests
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 17.1314
+  ghost atom cutoff = 17.1314
+  binsize = 8.5657 -> bins = 3 3 6
+Memory usage per processor = 8.42898 Mbytes
+Step Temp Tlo_act Thi_act KinEng PotEng TotEng Press vcm2 
+       0    399.28553    345.31026    514.38426    2436.3278    -10062.57   -7626.2426    316.77546 8.2636936e-24 
+    1000    408.95549    362.43567     501.1829    2495.3311    -10123.25   -7627.9188    213.21196 8.2636826e-24 
+    2000    407.76706    327.32795    475.04683    2488.0797   -10116.724   -7628.6441    515.85498 8.2637003e-24 
+    3000    404.17656    328.39288    465.74678    2466.1714   -10092.952   -7626.7805    1018.4711 8.2637905e-24 
+    4000    395.63918    314.76443    475.86825    2414.0787   -10040.238   -7626.1595   -314.93352 8.2637714e-24 
+    5000    400.45293    322.89398    466.20682    2443.4509   -10071.254   -7627.8032    540.52556 8.263785e-24 
+    6000     397.4985    356.00319     458.4864    2425.4238   -10054.401   -7628.9767    927.07005 8.2637319e-24 
+    7000    398.06805    348.57818    429.25234    2428.8991   -10056.874   -7627.9745    796.67299 8.2637356e-24 
+    8000    392.11696    321.54288    455.29804    2392.5872   -10019.888   -7627.3008    521.59927 8.2637327e-24 
+    9000    399.83694    367.58704    431.81964    2439.6923   -10068.028   -7628.3354    617.93129   8.2637e-24 
+   10000    389.57167    327.39661    448.50635    2377.0566    -10005.42   -7628.3639    221.25986 8.2636912e-24 
+   11000    401.45824    387.48254    496.15108     2449.585    -10079.26   -7629.6752   -103.92476 8.2637123e-24 
+   12000    405.48482    381.54583    445.59512    2474.1541   -10104.299   -7630.1448    1008.1215 8.2636789e-24 
+   13000    396.98637    390.67892    448.86134     2422.299   -10052.825   -7630.5263    205.61453 8.2636741e-24 
+   14000     397.6922    348.69762    442.17789    2426.6057   -10056.551   -7629.9453     887.3048 8.263628e-24 
+   15000    389.66173    354.52184    388.13667    2377.6061   -10008.305   -7630.6992    121.56817 8.2635999e-24 
+   16000    401.36841    356.73003    448.75459    2449.0369   -10081.197   -7632.1604    445.50568 8.2635581e-24 
+   17000    407.54931    350.93807    433.65799    2486.7511    -10119.92   -7633.1688    924.99137 8.2635696e-24 
+   18000    401.13481    326.26158    434.82289    2447.6116    -10080.02   -7632.4087    545.58495 8.263567e-24 
+   19000    394.38111    318.92033    517.51619    2406.4024   -10038.405   -7632.0025     3.828149 8.2635739e-24 
+   20000    391.30256    337.66599    449.90188     2387.618    -10019.67   -7632.0516    693.94255 8.2635881e-24 
+   21000     399.1952    313.28576    474.08668    2435.7766   -10068.881    -7633.104    883.23062 8.2635454e-24 
+   22000    410.03813    354.52597    472.93137    2501.9371   -10135.778   -7633.8406    713.38728 8.2636559e-24 
+   23000    401.44282    344.99613    492.71442     2449.491   -10082.955    -7633.464    959.09393 8.2636484e-24 
+   24000    401.36494    336.41645    416.70271    2449.0158   -10084.536   -7635.5202     379.6687 8.2636939e-24 
+   25000     397.3905    356.93702     417.4757    2424.7648   -10059.166   -7634.4013    9.4815402 8.2637192e-24 
+   26000    400.23988    343.57277    430.07257    2442.1509   -10076.962   -7634.8114    778.13747 8.2637448e-24 
+   27000     404.7058    402.02403    467.22557    2469.4007   -10105.928    -7636.527     1058.386 8.2637566e-24 
+   28000    390.25154    364.99878    495.34982    2381.2049   -10016.419   -7635.2139    1080.4999 8.2637489e-24 
+   29000     391.4133    360.55619    459.25074    2388.2936   -10023.522   -7635.2285    608.79953 8.2637048e-24 
+   30000    401.43341    359.32597    475.75694    2449.4336   -10087.103   -7637.6699    1181.7254 8.2636171e-24 
+   31000    410.20625     357.8459    476.87738    2502.9629   -10140.616   -7637.6535    157.40917 8.2636479e-24 
+   32000    398.66325    323.62162    452.85356    2432.5308   -10069.996    -7637.465    680.03303 8.2636334e-24 
+   33000     389.7502    345.63304    499.70088    2378.1459   -10016.009   -7637.8636    688.33171 8.2636501e-24 
+   34000    393.93633    341.14525    419.90896    2403.6885   -10041.074    -7637.385    366.42613 8.2637109e-24 
+   35000    388.94933    338.42961    482.68949    2373.2592   -10012.136   -7638.8772      142.885 8.2638248e-24 
+   36000    388.02702    345.04214     447.2788    2367.6315     -10006.3   -7638.6681    838.89823 8.263869e-24 
+   37000    398.15249    351.05556    456.39805    2429.4143   -10068.412   -7638.9974    150.14282 8.2637612e-24 
+   38000    402.83115     308.0906    452.25668    2457.9621   -10096.465   -7638.5026    709.74726 8.2637503e-24 
+   39000    403.00784    333.14445    469.30889    2459.0403    -10097.76   -7638.7196    1321.8073 8.263693e-24 
+   40000    402.28703    325.16284    475.81211    2454.6421    -10094.57   -7639.9275    501.08199 8.2636915e-24 
+   41000    390.52404    291.83219    510.00424    2382.8676   -10023.072   -7640.2045    934.12018 8.2636618e-24 
+   42000     389.0047    364.54323    455.44916     2373.597   -10013.789   -7640.1916    510.00764 8.2636582e-24 
+   43000    404.04876    361.47688    467.57018    2465.3917   -10106.416   -7641.0244    901.35398 8.2636626e-24 
+   44000    395.02967    348.03324      454.835    2410.3597    -10051.15   -7640.7901    596.01916 8.2637136e-24 
+   45000    399.64041    307.01208    458.80168    2438.4932   -10079.598   -7641.1052     327.8297 8.2637381e-24 
+   46000    395.38095    341.26584     493.4372    2412.5031   -10054.737   -7642.2343     349.5963 8.2637966e-24 
+   47000    390.02957    345.72337    428.33013    2379.8505   -10021.609   -7641.7582    1733.5232 8.2637663e-24 
+   48000    405.27371    357.46809    426.94549     2472.866   -10115.762   -7642.8964    587.69385 8.2637927e-24 
+   49000    390.96844    359.02822    444.45547    2385.5792   -10027.241   -7641.6613    529.34881 8.2638203e-24 
+   50000    398.02026     323.2325    474.09348    2428.6075   -10072.249   -7643.6417    859.17743 8.2638052e-24 
+   51000    409.47764    334.83525     459.6816    2498.5171   -10143.037   -7644.5197    882.87259 8.2637846e-24 
+   52000    397.97844    299.62548    453.42619    2428.3523   -10071.921   -7643.5686    615.38909 8.2637405e-24 
+   53000    403.29291    353.10266    469.67277    2460.7796   -10106.463    -7645.683    1438.6929 8.2636974e-24 
+   54000    403.64814    323.45099    466.86747    2462.9472    -10108.24    -7645.293    695.79243 8.2636476e-24 
+   55000    390.53066    327.78611    443.31311     2382.908   -10027.345   -7644.4367    208.51316 8.2636746e-24 
+   56000    394.48798    319.42651    433.73058    2407.0545   -10052.833   -7645.7788    816.79561 8.2636745e-24 
+   57000    395.79064    369.56503    466.27911    2415.0029   -10060.544   -7645.5406    706.89374 8.2636544e-24 
+   58000    400.84677    378.56404    478.60546     2445.854   -10091.523   -7645.6693    315.62704 8.263686e-24 
+   59000    395.41467    343.93214    421.24045    2412.7089   -10059.816   -7647.1072    839.21878 8.2636771e-24 
+   60000    397.41234    345.16324    502.45313    2424.8981   -10072.482   -7647.5841    498.68229 8.2636958e-24 
+   61000    387.88081    294.26428    433.60646    2366.7394   -10013.264   -7646.5243    65.803393 8.2636783e-24 
+   62000     400.3606    358.33091    434.22631    2442.8876   -10089.918   -7647.0308    214.02783 8.2636568e-24 
+   63000    399.90474    349.52556    443.04081     2440.106    -10088.52   -7648.4145    427.79655 8.2635932e-24 
+   64000     402.3636    321.48649    466.43244    2455.1093   -10103.607   -7648.4976    386.97717 8.2636017e-24 
+   65000     388.4304     326.5171    443.30174    2370.0929   -10018.467   -7648.3743    127.04554 8.2636425e-24 
+   66000    410.24127    331.72631    493.82163    2503.1766   -10152.646   -7649.4697    517.54865 8.2637075e-24 
+   67000     396.9793    302.20693    559.22218    2422.2558   -10071.905   -7649.6488    209.28221 8.2637574e-24 
+   68000    397.34042    381.72785    457.29533    2424.4593   -10073.949   -7649.4899    807.40949 8.2637293e-24 
+   69000    391.36594    338.53088    444.88257    2388.0047   -10038.469   -7650.4646    547.66867 8.2637245e-24 
+   70000    394.73445    378.46164    460.59938    2408.5583   -10058.455   -7649.8969    221.74279 8.2637143e-24 
+   71000    398.65869    330.20631     446.4648     2432.503   -10083.219   -7650.7158    251.02858 8.2636921e-24 
+   72000    400.84418    359.38912    496.83716    2445.8382   -10097.327   -7651.4891    392.14417 8.263673e-24 
+   73000    396.07349    376.45322    431.91689    2416.7288   -10067.651   -7650.9218    1214.9382 8.2636748e-24 
+   74000    404.77827    327.12692    451.59795     2469.843   -10122.675    -7652.832    701.81547 8.2637129e-24 
+   75000    399.23023    322.07838    499.31558    2435.9904   -10088.126   -7652.1356    593.48316 8.2637515e-24 
+   76000    395.24143    357.27737    410.08832    2411.6518   -10064.192   -7652.5403    1104.5215 8.2637136e-24 
+   77000    396.67907    365.63782    438.94261    2420.4239   -10073.265   -7652.8416    726.07947 8.263682e-24 
+   78000    393.96128     373.2248    430.76311    2403.8407   -10058.195   -7654.3543    515.10236 8.2636858e-24 
+   79000    393.30172    343.99468    486.36495    2399.8163   -10052.511   -7652.6948    892.15891 8.2637334e-24 
+   80000    393.55203    362.46411    424.30426    2401.3436   -10056.049   -7654.7058    714.32756 8.2637672e-24 
+   81000    403.16031    363.34871    426.45664    2459.9706   -10114.788   -7654.8176    213.84624 8.2636596e-24 
+   82000    389.65866    317.73614    416.11421    2377.5873   -10032.291   -7654.7035    262.56608 8.2636798e-24 
+   83000    393.21909    330.65606    437.35057    2399.3121   -10053.146   -7653.8343    210.09469 8.2636918e-24 
+   84000    398.27532    335.60609    471.48618    2430.1638    -10085.74   -7655.5758    834.46592 8.2637447e-24 
+   85000    387.82124    302.77644    488.41406    2366.3759   -10020.661   -7654.2854    807.71014 8.263719e-24 
+   86000    393.47457    335.11044    438.92233    2400.8709   -10056.842   -7655.9711    484.75416 8.263745e-24 
+   87000    403.00582    328.26363    452.36381     2459.028    -10115.23   -7656.2016    758.13619 8.2636842e-24 
+   88000    406.61793    380.16834    463.52086     2481.068   -10139.846   -7658.7778    698.97536 8.2636404e-24 
+   89000    399.61083    354.93779    498.33374    2438.3127   -10096.456   -7658.1436    695.39104 8.2636345e-24 
+   90000    393.17303    362.73734    470.83671     2399.031   -10057.285   -7658.2541    361.45581 8.2636763e-24 
+   91000    399.45117    368.49392    496.94881    2437.3385   -10095.429   -7658.0906    668.32122 8.2635846e-24 
+   92000    399.04433    352.10655    454.30239     2434.856   -10092.954   -7658.0982    289.82822 8.2635253e-24 
+   93000    395.35025    345.52216     472.1327    2412.3158    -10069.85   -7657.5347    347.19697 8.2635497e-24 
+   94000    404.68141    363.43683    470.23593    2469.2519   -10129.523   -7660.2709    581.20908 8.2635791e-24 
+   95000    396.93787    380.17308    507.70163     2422.003   -10081.388   -7659.3851    865.76441 8.263647e-24 
+   96000    403.49851    327.44245     438.9928    2462.0342    -10122.29   -7660.2558    715.42019 8.2635615e-24 
+   97000    394.48997    336.39483    432.25803    2407.0666   -10067.139   -7660.0723    525.86352 8.2636098e-24 
+   98000    381.70843    348.40989    448.02978    2329.0773   -9988.9847   -7659.9074     957.4232 8.2635917e-24 
+   99000    395.60577    324.03314    524.41801    2413.8749   -10074.554   -7660.6788   -78.713018 8.2635994e-24 
+  100000     391.4379    329.04642    459.47213    2388.4438   -10049.065    -7660.621    284.94062 8.2635869e-24 
+  101000    400.84861     351.2835    445.97482    2445.8653   -10106.966   -7661.1011    602.28405 8.263514e-24 
+  102000    391.57154    303.61809    458.52383    2389.2592   -10050.287   -7661.0282    214.06179 8.2635168e-24 
+  103000    399.48144    323.14367    433.64948    2437.5232   -10099.345   -7661.8217    1414.3599 8.2635826e-24 
+  104000    403.91297    352.82436    483.24961    2464.5631   -10128.039   -7663.4757    402.00008 8.2636057e-24 
+  105000    399.44161    312.26084    493.93718    2437.2801   -10101.003   -7663.7228    504.67201 8.2636064e-24 
+  106000    402.95299    308.09393    478.59661    2458.7056    -10121.59   -7662.8843    97.701725 8.2636229e-24 
+  107000    392.07106    304.14376    438.71809    2392.3071   -10055.345   -7663.0381    252.79829 8.2636327e-24 
+  108000    393.70287    346.41411    459.28468     2402.264   -10066.724   -7664.4599    887.00705 8.2636671e-24 
+  109000    391.47643    308.81161    501.50488    2388.6788    -10052.91   -7664.2308    326.77367 8.2636442e-24 
+  110000    403.70435     315.5849    464.09377    2463.2902   -10128.673   -7665.3827   -5.6251063 8.2635781e-24 
+  111000    394.85248    346.14815    503.04687    2409.2785   -10074.267   -7664.9887   -138.63914 8.263596e-24 
+  112000    399.46953     349.4274    430.61396    2437.4505   -10105.053   -7667.6029       446.93 8.2636098e-24 
+  113000    390.96228    333.13036    421.74225    2385.5416   -10051.415   -7665.8736    1197.2272 8.2636064e-24 
+  114000    400.87912    343.79219    479.14529    2446.0514   -10113.317   -7667.2661    375.41621 8.2636857e-24 
+  115000    394.39043    352.97725    447.26251    2406.4592   -10073.998   -7667.5392    207.19142 8.263697e-24 
+  116000    396.84629    318.40188    414.17025    2421.4442    -10089.19   -7667.7455    501.58224 8.263681e-24 
+  117000    390.92085     356.0007    426.48853    2385.2888   -10052.827   -7667.5383   -111.31242 8.2636904e-24 
+  118000    393.71794    318.11416    469.51592    2402.3559   -10070.578   -7668.2216    333.42163 8.2636139e-24 
+  119000    386.65863    334.63961    495.60868     2359.282   -10026.953   -7667.6713    466.00594 8.2636047e-24 
+  120000    393.75255    327.86854    479.21179    2402.5671   -10070.921   -7668.3536    340.30475 8.263651e-24 
+  121000    387.80309    281.41022    450.15501    2366.2652   -10035.438   -7669.1728      416.934 8.2637149e-24 
+  122000    398.51867    389.36572    476.41914    2431.6486   -10101.155   -7669.5067    918.52662 8.2637777e-24 
+  123000    408.95841    322.05456    520.74629     2495.349   -10166.644   -7671.2955    607.79453 8.2637831e-24 
+  124000    396.82158    333.96653    488.57211    2421.2934   -10092.448   -7671.1545    747.44253 8.2637656e-24 
+  125000    408.21373     338.9252     413.6189    2490.8051   -10161.917   -7671.1115    681.44287 8.2637561e-24 
+  126000    384.51254    345.26425    439.77203    2346.1871   -10016.103   -7669.9163     55.80732 8.2637973e-24 
+  127000    390.61572    354.54614    450.29895     2383.427   -10054.196   -7670.7694    395.58452 8.2638544e-24 
+  128000    399.44833    324.56533    496.24898    2437.3211   -10109.186   -7671.8653    963.77292  8.26387e-24 
+  129000    395.85429    316.97239    446.65853    2415.3913   -10087.426   -7672.0345    291.35145 8.2638319e-24 
+  130000    393.40547    300.69468    467.68308    2400.4493   -10072.857   -7672.4072   -86.167762 8.2638306e-24 
+  131000    392.03156    313.24581      460.261    2392.0661   -10065.167   -7673.1004    214.13152 8.2638117e-24 
+  132000    380.59567    329.56445    431.81798    2322.2875    -9994.182   -7671.8945    417.62073 8.2638313e-24 
+  133000    387.06254    341.84713    470.43183    2361.7466   -10035.214   -7673.4679   -5.8037414 8.2638748e-24 
+  134000    403.99279    356.33442    467.75422    2465.0501   -10139.298   -7674.2481    260.63529 8.263867e-24 
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+  284000    392.66955    325.04772    481.01062    2395.9589   -10123.557   -7727.5984    486.11384 8.2645316e-24 
+  285000    391.09771    351.87523    480.36105     2386.368   -10114.167   -7727.7994    199.01873 8.2645767e-24 
+  286000    395.42126    324.07456    523.04039    2412.7491   -10141.437    -7728.688     635.6432 8.2646419e-24 
+  287000    399.40681    325.60709    482.08917    2437.0678   -10167.438   -7730.3705    539.34881 8.2646809e-24 
+  288000    395.75838    378.02761     452.1086    2414.8061   -10146.131   -7731.3253   -209.99565 8.2647025e-24 
+  289000    403.84944    311.19207    431.66743    2464.1755   -10194.425   -7730.2498   -455.55697 8.2646732e-24 
+  290000     386.9779    334.74047     426.4262    2361.2301   -10090.371   -7729.1411    1027.1239 8.2646707e-24 
+  291000    396.80533    345.00239    431.92304    2421.1943   -10152.521   -7731.3263     476.7639 8.2646037e-24 
+  292000    390.09518    303.47358    474.04207    2380.2508   -10111.828   -7731.5774    660.75324 8.2645253e-24 
+  293000    386.26064    339.98319    427.82968    2356.8535   -10087.975   -7731.1217    538.99616 8.2644474e-24 
+  294000    394.82945    346.64012     444.3336     2409.138   -10141.741   -7732.6031    478.19664 8.2644788e-24 
+  295000    396.45415    317.19738    464.73093    2419.0515   -10151.364   -7732.3123    1029.6266 8.2644492e-24 
+  296000    391.73943    324.23547     476.7067    2390.2836   -10121.906   -7731.6222    1468.7909 8.2644807e-24 
+  297000    396.43673    349.52095    427.45136    2418.9452    -10152.01   -7733.0653    389.60884 8.2645608e-24 
+  298000    396.09547    343.80973     443.2879    2416.8629   -10149.843   -7732.9799   -332.27663 8.2645661e-24 
+  299000    405.55442    367.87033     449.3781    2474.5788   -10209.026   -7734.4472    -123.2398 8.2645583e-24 
+  300000    394.63029    309.97997    469.50595    2407.9228   -10141.805   -7733.8817    757.03411 8.2645733e-24 
+  301000    393.71578    349.24463    490.48253    2402.3428   -10136.086   -7733.7432     476.8234 8.2645812e-24 
+  302000    384.07144    342.10955    431.09535    2343.4957   -10077.615   -7734.1194    557.60759 8.2645448e-24 
+  303000    389.77061    304.16714    489.09315    2378.2704    -10112.25   -7733.9797    515.21552 8.2645334e-24 
+  304000    377.05163    326.48277    452.03931    2300.6628   -10034.316   -7733.6534    707.61199 8.2645482e-24 
+  305000    380.08253    333.16569    441.20747    2319.1565   -10054.151   -7734.9948    498.57621 8.2645811e-24 
+  306000    403.40825    366.43922    479.23566    2461.4835   -10197.598   -7736.1146   -70.562613 8.2646162e-24 
+  307000     391.4093    327.63056    443.37712    2388.2692   -10124.423   -7736.1535    501.79005 8.2645942e-24 
+  308000    387.49936    355.06856    539.02026    2364.4119    -10100.67   -7736.2578    894.14562 8.264578e-24 
+  309000    400.22623    370.21436     455.2524    2442.0676    -10179.41   -7737.3425    23.228591 8.2645348e-24 
+  310000    393.47325    373.38423    433.88319    2400.8629     -10138.1   -7737.2372    351.65893 8.2645142e-24 
+  311000    392.37405    339.33063     408.0325    2394.1559   -10131.694    -7737.538    961.25355 8.264554e-24 
+  312000    385.90975    329.02683    461.16365    2354.7125   -10090.947   -7736.2342    589.16035 8.2645679e-24 
+  313000    395.24192    349.35628    474.55861    2411.6548   -10150.814   -7739.1592    205.42197 8.2645342e-24 
+  314000    385.27186    342.75249    435.65557    2350.8203   -10088.721   -7737.9003    332.91246 8.2645559e-24 
+  315000    395.47642    337.67281    430.71992    2413.0857   -10152.228   -7739.1422    531.44453 8.2645701e-24 
+  316000    389.26105    333.46025    449.39932    2375.1612   -10114.153   -7738.9921    -47.00791 8.2645052e-24 
+  317000     391.4451     349.7595     435.2089    2388.4877   -10127.803   -7739.3155    1180.9782 8.2644829e-24 
+  318000    391.09544    307.36964    441.56618    2386.3541   -10125.476    -7739.122    104.73629 8.2644945e-24 
+  319000     390.9058    317.87654    440.72129     2385.197   -10126.801   -7741.6036    361.34383 8.2644429e-24 
+  320000    384.79724    320.26734    491.85426    2347.9243   -10088.296   -7740.3722    443.56585 8.2644308e-24 
+  321000    391.36239    327.13545     446.2889     2387.983    -10129.23   -7741.2466    595.50022 8.2644085e-24 
+  322000    388.31021    327.03244    436.38551    2369.3595   -10110.776   -7741.4166    354.24786 8.2644381e-24 
+  323000    389.51774    322.90841    516.66529    2376.7275   -10117.848   -7741.1203    668.08437 8.264442e-24 
+  324000     385.7225    327.82488    467.80806      2353.57    -10095.65   -7742.0805    54.848914 8.2643455e-24 
+  325000     379.5928    336.90832    386.27249    2316.1683   -10057.439   -7741.2702    48.389722 8.2643708e-24 
+  326000    386.69257    347.16202    453.93952    2359.4891   -10102.014   -7742.5254    433.68555 8.2644532e-24 
+  327000    393.22547    361.28156    432.71447     2399.351   -10142.847   -7743.4961    1055.6935 8.2644952e-24 
+  328000    389.20379    350.69102    415.12594    2374.8118   -10117.855   -7743.0431    1358.5483 8.2645242e-24 
+  329000    391.52016    344.35617    430.68101    2388.9456   -10131.913   -7742.9672    1061.7888 8.2645204e-24 
+  330000     380.0051    317.25415    422.53892     2318.684   -10062.066    -7743.382    794.49364 8.2644049e-24 
+  331000    387.38737    324.04786    390.41016    2363.7286   -10107.725   -7743.9965    1348.1281 8.2644758e-24 
+  332000    391.77155    349.33971    466.67126    2390.4796   -10135.431   -7744.9516    248.40722 8.2644493e-24 
+  333000    385.52137    343.14164    416.95616    2352.3427   -10097.324   -7744.9809   -257.52237 8.2645218e-24 
+  333333    392.07117    337.35735    449.63887    2392.3078   -10139.176   -7746.8685    204.81545 8.2645448e-24 
+Loop time of 1891.87 on 32 procs for 333333 steps with 3072 atoms
+
+Performance: 45.669 ns/day, 0.526 hours/ns, 176.193 timesteps/s
+100.0% CPU use with 32 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 490.28     | 639.94     | 790.46     | 380.4 | 33.83
+Bond    | 0.168      | 0.22874    | 0.34386    |   8.5 |  0.01
+Kspace  | 562.73     | 705.09     | 841.14     | 343.8 | 37.27
+Neigh   | 56.376     | 56.511     | 56.595     |   0.9 |  2.99
+Comm    | 135.4      | 152.15     | 172.14     |  94.3 |  8.04
+Output  | 0.0782     | 0.079079   | 0.087162   |   0.5 |  0.00
+Modify  | 327.37     | 328.26     | 329.41     |   3.4 | 17.35
+Other   |            | 9.6        |            |       |  0.51
+
+Nlocal:    96 ave 116 max 81 min
+Histogram: 4 0 5 3 9 3 4 3 0 1
+Nghost:    8408.75 ave 8497 max 8297 min
+Histogram: 2 1 1 3 6 7 2 3 3 4
+Neighs:    96402.1 ave 126185 max 66771 min
+Histogram: 1 0 8 2 7 4 1 5 2 2
+
+Total # of neighbors = 3084867
+Ave neighs/atom = 1004.19
+Ave special neighs/atom = 2
+Neighbor list builds = 14509
+Dangerous builds = 0
+
+Total wall time: 0:31:31
diff --git a/examples/HEAT/out.Elj_ehex b/examples/HEAT/out.Elj_ehex
new file mode 100644
index 0000000000..8ae96e9bd9
--- /dev/null
+++ b/examples/HEAT/out.Elj_ehex
@@ -0,0 +1,73 @@
+# Time-averaged data for fix fE
+# TimeStep v_E
+10000 -8215.16
+20000 -8215.15
+30000 -8215.16
+40000 -8215.16
+50000 -8215.15
+60000 -8215.17
+70000 -8215.16
+80000 -8215.17
+90000 -8215.16
+100000 -8215.16
+110000 -8215.17
+120000 -8215.16
+130000 -8215.17
+140000 -8215.17
+150000 -8215.18
+160000 -8215.17
+170000 -8215.17
+180000 -8215.18
+190000 -8215.17
+200000 -8215.18
+210000 -8215.17
+220000 -8215.18
+230000 -8215.17
+240000 -8215.18
+250000 -8215.17
+260000 -8215.19
+270000 -8215.18
+280000 -8215.18
+290000 -8215.18
+300000 -8215.19
+310000 -8215.18
+320000 -8215.18
+330000 -8215.19
+340000 -8215.19
+350000 -8215.2
+360000 -8215.19
+370000 -8215.19
+380000 -8215.18
+390000 -8215.19
+400000 -8215.19
+410000 -8215.19
+420000 -8215.19
+430000 -8215.17
+440000 -8215.19
+450000 -8215.2
+460000 -8215.2
+470000 -8215.19
+480000 -8215.18
+490000 -8215.18
+500000 -8215.19
+510000 -8215.18
+520000 -8215.18
+530000 -8215.17
+540000 -8215.18
+550000 -8215.18
+560000 -8215.19
+570000 -8215.17
+580000 -8215.18
+590000 -8215.17
+600000 -8215.18
+610000 -8215.18
+620000 -8215.17
+630000 -8215.17
+640000 -8215.18
+650000 -8215.17
+660000 -8215.19
+670000 -8215.17
+680000 -8215.17
+690000 -8215.17
+700000 -8215.18
+710000 -8215.17
diff --git a/examples/HEAT/out.Elj_hex b/examples/HEAT/out.Elj_hex
new file mode 100644
index 0000000000..72e3d4700d
--- /dev/null
+++ b/examples/HEAT/out.Elj_hex
@@ -0,0 +1,73 @@
+# Time-averaged data for fix fE
+# TimeStep v_E
+10000 -8215.46
+20000 -8216.01
+30000 -8216.57
+40000 -8217.11
+50000 -8217.61
+60000 -8218.12
+70000 -8218.62
+80000 -8219.11
+90000 -8219.61
+100000 -8220.14
+110000 -8220.65
+120000 -8221.12
+130000 -8221.64
+140000 -8222.17
+150000 -8222.68
+160000 -8223.22
+170000 -8223.68
+180000 -8224.18
+190000 -8224.72
+200000 -8225.22
+210000 -8225.76
+220000 -8226.27
+230000 -8226.77
+240000 -8227.23
+250000 -8227.74
+260000 -8228.28
+270000 -8228.8
+280000 -8229.35
+290000 -8229.85
+300000 -8230.37
+310000 -8230.89
+320000 -8231.39
+330000 -8231.89
+340000 -8232.41
+350000 -8232.92
+360000 -8233.52
+370000 -8234.05
+380000 -8234.58
+390000 -8235.14
+400000 -8235.69
+410000 -8236.21
+420000 -8236.78
+430000 -8237.34
+440000 -8237.88
+450000 -8238.41
+460000 -8238.85
+470000 -8239.4
+480000 -8239.95
+490000 -8240.46
+500000 -8241.01
+510000 -8241.53
+520000 -8242.07
+530000 -8242.63
+540000 -8243.21
+550000 -8243.7
+560000 -8244.23
+570000 -8244.8
+580000 -8245.27
+590000 -8245.8
+600000 -8246.34
+610000 -8246.92
+620000 -8247.45
+630000 -8247.95
+640000 -8248.45
+650000 -8248.98
+660000 -8249.5
+670000 -8250.04
+680000 -8250.56
+690000 -8251.08
+700000 -8251.64
+710000 -8252.2
diff --git a/examples/HEAT/out.Espce_ehex b/examples/HEAT/out.Espce_ehex
new file mode 100644
index 0000000000..23d1566e4c
--- /dev/null
+++ b/examples/HEAT/out.Espce_ehex
@@ -0,0 +1,68 @@
+# Time-averaged data for fix fE
+# TimeStep v_vE
+5000 -7625.81
+10000 -7625.78
+15000 -7625.85
+20000 -7625.75
+25000 -7625.75
+30000 -7625.72
+35000 -7625.71
+40000 -7625.75
+45000 -7625.8
+50000 -7625.69
+55000 -7625.85
+60000 -7625.89
+65000 -7625.9
+70000 -7625.84
+75000 -7625.83
+80000 -7625.85
+85000 -7625.79
+90000 -7625.75
+95000 -7625.66
+100000 -7625.77
+105000 -7625.77
+110000 -7625.67
+115000 -7625.73
+120000 -7625.79
+125000 -7625.9
+130000 -7625.77
+135000 -7625.78
+140000 -7625.74
+145000 -7625.76
+150000 -7625.79
+155000 -7625.92
+160000 -7625.83
+165000 -7625.97
+170000 -7625.95
+175000 -7625.93
+180000 -7626.09
+185000 -7626
+190000 -7625.99
+195000 -7626
+200000 -7625.97
+205000 -7625.84
+210000 -7625.85
+215000 -7625.96
+220000 -7625.98
+225000 -7625.91
+230000 -7625.82
+235000 -7625.94
+240000 -7625.85
+245000 -7625.96
+250000 -7626.02
+255000 -7626.07
+260000 -7626.15
+265000 -7626.07
+270000 -7626.11
+275000 -7626.13
+280000 -7626.13
+285000 -7626.13
+290000 -7626.03
+295000 -7626.12
+300000 -7626.14
+305000 -7626.04
+310000 -7626.03
+315000 -7625.98
+320000 -7626.05
+325000 -7626.07
+330000 -7626.11
diff --git a/examples/HEAT/out.Espce_hex b/examples/HEAT/out.Espce_hex
new file mode 100644
index 0000000000..426d15ffca
--- /dev/null
+++ b/examples/HEAT/out.Espce_hex
@@ -0,0 +1,68 @@
+# Time-averaged data for fix fE
+# TimeStep v_vE
+5000 -7626.81
+10000 -7628.63
+15000 -7630.19
+20000 -7631.84
+25000 -7633.74
+30000 -7635.52
+35000 -7637.35
+40000 -7638.97
+45000 -7640.71
+50000 -7642.63
+55000 -7644.32
+60000 -7646.14
+65000 -7647.76
+70000 -7649.48
+75000 -7651.26
+80000 -7653.14
+85000 -7654.83
+90000 -7656.73
+95000 -7658.58
+100000 -7660.28
+105000 -7662.11
+110000 -7664.01
+115000 -7666.13
+120000 -7668.06
+125000 -7669.82
+130000 -7671.8
+135000 -7673.61
+140000 -7675.55
+145000 -7677.31
+150000 -7679.02
+155000 -7680.73
+160000 -7682.28
+165000 -7683.95
+170000 -7685.72
+175000 -7687.73
+180000 -7689.52
+185000 -7691.34
+190000 -7692.88
+195000 -7694.5
+200000 -7696.31
+205000 -7698.01
+210000 -7699.86
+215000 -7701.93
+220000 -7703.76
+225000 -7705.56
+230000 -7707.55
+235000 -7709.41
+240000 -7711.29
+245000 -7712.99
+250000 -7714.89
+255000 -7716.87
+260000 -7718.7
+265000 -7720.66
+270000 -7722.43
+275000 -7724.31
+280000 -7726.03
+285000 -7727.87
+290000 -7729.7
+295000 -7731.29
+300000 -7732.93
+305000 -7734.66
+310000 -7736.41
+315000 -7738.12
+320000 -7739.79
+325000 -7741.75
+330000 -7743.66
diff --git a/examples/HEAT/out.Tlj_ehex b/examples/HEAT/out.Tlj_ehex
new file mode 100644
index 0000000000..495c550a87
--- /dev/null
+++ b/examples/HEAT/out.Tlj_ehex
@@ -0,0 +1,64 @@
+# Chunk-averaged data for fix fchT and group all
+# Timestep Number-of-chunks Total-count
+# Chunk Coord1 Ncount v_T
+714280 60 2000
+  1 -10.4037 33.2882 0.725353
+  2 -10.051 33.1938 0.730819
+  3 -9.69833 33.1172 0.740017
+  4 -9.34567 32.9538 0.746894
+  5 -8.993 32.8862 0.754229
+  6 -8.64033 32.7892 0.762471
+  7 -8.28767 32.6527 0.771202
+  8 -7.935 32.4129 0.780034
+  9 -7.58233 32.5465 0.787824
+  10 -7.22967 32.1852 0.795519
+  11 -6.877 32.168 0.806027
+  12 -6.52433 32.132 0.814674
+  13 -6.17167 31.8215 0.829561
+  14 -5.819 31.8406 0.836694
+  15 -5.46633 31.8237 0.840473
+  16 -5.11367 31.7517 0.841688
+  17 -4.761 31.8169 0.837255
+  18 -4.40833 31.9601 0.828371
+  19 -4.05567 32.0554 0.814949
+  20 -3.703 32.1904 0.805309
+  21 -3.35033 32.3302 0.795665
+  22 -2.99767 32.3517 0.788281
+  23 -2.645 32.571 0.779732
+  24 -2.29233 32.6989 0.772619
+  25 -1.93967 32.7326 0.764307
+  26 -1.587 32.8903 0.756355
+  27 -1.23433 32.9503 0.748218
+  28 -0.881667 33.1168 0.741328
+  29 -0.529 33.1957 0.732696
+  30 -0.176333 33.3382 0.723901
+  31 0.176333 33.3665 0.717226
+  32 0.529 33.5674 0.708957
+  33 0.881667 33.5851 0.702687
+  34 1.23433 33.7128 0.695348
+  35 1.587 33.8104 0.687174
+  36 1.93967 33.9639 0.680716
+  37 2.29233 34.0115 0.672422
+  38 2.645 34.1252 0.665054
+  39 2.99767 34.3133 0.658834
+  40 3.35033 34.3158 0.649396
+  41 3.703 34.4385 0.642267
+  42 4.05567 34.5813 0.635612
+  43 4.40833 34.6516 0.621132
+  44 4.761 34.7362 0.615598
+  45 5.11367 34.8099 0.612928
+  46 5.46633 34.6841 0.611491
+  47 5.819 34.8337 0.615543
+  48 6.17167 34.7095 0.620463
+  49 6.52433 34.4237 0.635328
+  50 6.877 34.5977 0.641225
+  51 7.22967 34.2998 0.649247
+  52 7.58233 34.2826 0.656613
+  53 7.935 34.2375 0.664305
+  54 8.28767 33.9696 0.671334
+  55 8.64033 33.996 0.678592
+  56 8.993 33.8433 0.68749
+  57 9.34567 33.7378 0.695141
+  58 9.69833 33.6676 0.702504
+  59 10.051 33.4919 0.709855
+  60 10.4037 33.474 0.716928
diff --git a/examples/HEAT/out.Tlj_hex b/examples/HEAT/out.Tlj_hex
new file mode 100644
index 0000000000..d81e476458
--- /dev/null
+++ b/examples/HEAT/out.Tlj_hex
@@ -0,0 +1,64 @@
+# Chunk-averaged data for fix fchT and group all
+# Timestep Number-of-chunks Total-count
+# Chunk Coord1 Ncount v_T
+714280 60 2000
+  1 -10.4037 33.2651 0.720524
+  2 -10.051 33.2326 0.728168
+  3 -9.69833 33.1321 0.736032
+  4 -9.34567 32.9605 0.745455
+  5 -8.993 32.8571 0.752
+  6 -8.64033 32.8126 0.759782
+  7 -8.28767 32.5862 0.767108
+  8 -7.935 32.5255 0.776452
+  9 -7.58233 32.4923 0.783464
+  10 -7.22967 32.2233 0.793245
+  11 -6.877 32.1649 0.802152
+  12 -6.52433 32.0597 0.809727
+  13 -6.17167 31.894 0.825893
+  14 -5.819 31.8201 0.834171
+  15 -5.46633 31.7923 0.836544
+  16 -5.11367 31.7582 0.83769
+  17 -4.761 31.847 0.834145
+  18 -4.40833 31.8665 0.826387
+  19 -4.05567 32.0177 0.811472
+  20 -3.703 32.2362 0.802039
+  21 -3.35033 32.1863 0.794662
+  22 -2.99767 32.4707 0.784306
+  23 -2.645 32.5029 0.777432
+  24 -2.29233 32.5492 0.769146
+  25 -1.93967 32.8207 0.760055
+  26 -1.587 32.8207 0.752244
+  27 -1.23433 32.9672 0.744905
+  28 -0.881667 33.0893 0.736732
+  29 -0.529 33.1797 0.728727
+  30 -0.176333 33.3123 0.722114
+  31 0.176333 33.3939 0.714863
+  32 0.529 33.529 0.706935
+  33 0.881667 33.6331 0.697971
+  34 1.23433 33.7068 0.691524
+  35 1.587 33.9242 0.683565
+  36 1.93967 33.8761 0.677874
+  37 2.29233 34.0981 0.668683
+  38 2.645 34.1325 0.66107
+  39 2.99767 34.2494 0.653961
+  40 3.35033 34.4148 0.646727
+  41 3.703 34.4164 0.638381
+  42 4.05567 34.5422 0.631481
+  43 4.40833 34.7204 0.61733
+  44 4.761 34.7482 0.610725
+  45 5.11367 34.804 0.607364
+  46 5.46633 34.8341 0.607692
+  47 5.819 34.7501 0.610449
+  48 6.17167 34.7132 0.616666
+  49 6.52433 34.5599 0.630396
+  50 6.877 34.5142 0.638963
+  51 7.22967 34.2706 0.645295
+  52 7.58233 34.3693 0.653337
+  53 7.935 34.0976 0.660834
+  54 8.28767 34.0633 0.669231
+  55 8.64033 34.0347 0.677084
+  56 8.993 33.6612 0.684168
+  57 9.34567 33.9232 0.691087
+  58 9.69833 33.5585 0.698545
+  59 10.051 33.5071 0.70595
+  60 10.4037 33.5109 0.712599
diff --git a/examples/HEAT/out.Tspce_ehex b/examples/HEAT/out.Tspce_ehex
new file mode 100644
index 0000000000..9f1e49c5b4
--- /dev/null
+++ b/examples/HEAT/out.Tspce_ehex
@@ -0,0 +1,64 @@
+# Chunk-averaged data for fix fchT and group all
+# Timestep Number-of-chunks Total-count
+# Chunk Coord1 Ncount v_T
+333330 60 3072
+  1 -24.8417 51.1789 399.587
+  2 -23.9996 51.3344 404.04
+  3 -23.1575 50.9332 407.958
+  4 -22.3154 50.6123 413.354
+  5 -21.4733 50.1793 415.842
+  6 -20.6312 50.0233 420.672
+  7 -19.7892 50.1993 424.701
+  8 -18.9471 49.9245 429.644
+  9 -18.105 49.6798 432.804
+  10 -17.2629 49.2232 437.029
+  11 -16.4208 48.9359 442.501
+  12 -15.5787 48.867 447.344
+  13 -14.7366 48.6395 452.899
+  14 -13.8945 48.0897 459.966
+  15 -13.0524 48.2255 462.581
+  16 -12.2103 48.2437 462.161
+  17 -11.3682 48.2114 459.743
+  18 -10.5261 48.4836 453.907
+  19 -9.68405 48.8839 447.493
+  20 -8.84196 48.9365 443.272
+  21 -7.99987 49.2293 439.17
+  22 -7.15778 49.676 434.747
+  23 -6.31569 49.9824 429.981
+  24 -5.4736 49.8396 426.136
+  25 -4.6315 50.2061 421.495
+  26 -3.78941 50.3845 417.377
+  27 -2.94732 50.5774 413.029
+  28 -2.10523 50.7688 409.147
+  29 -1.26314 51.1003 405.638
+  30 -0.421046 50.9692 400.513
+  31 0.421046 51.3682 396.892
+  32 1.26314 51.7177 393.407
+  33 2.10523 51.884 388.909
+  34 2.94732 51.9704 384.617
+  35 3.78941 52.3543 380.911
+  36 4.6315 52.4771 377.217
+  37 5.4736 52.2991 372.769
+  38 6.31569 52.7152 369.066
+  39 7.15778 52.8089 364.107
+  40 7.99987 52.9698 360.36
+  41 8.84196 53.1409 356.529
+  42 9.68405 53.3444 351.577
+  43 10.5261 53.4758 346.309
+  44 11.3682 53.9071 340.567
+  45 12.2103 53.9105 339.045
+  46 13.0524 54.024 339.392
+  47 13.8945 53.987 341.271
+  48 14.7366 53.5267 346.761
+  49 15.5787 53.4169 351.082
+  50 16.4208 53.1345 356.502
+  51 17.2629 52.8734 359.928
+  52 18.105 52.9656 363.932
+  53 18.9471 52.6152 368.133
+  54 19.7892 52.3686 372.142
+  55 20.6312 52.2453 375.257
+  56 21.4733 52.1108 379.516
+  57 22.3154 52.0382 383.843
+  58 23.1575 51.7649 387.614
+  59 23.9996 51.702 391.539
+  60 24.8417 51.3453 395.098
diff --git a/examples/HEAT/out.Tspce_hex b/examples/HEAT/out.Tspce_hex
new file mode 100644
index 0000000000..49c103d9ba
--- /dev/null
+++ b/examples/HEAT/out.Tspce_hex
@@ -0,0 +1,64 @@
+# Chunk-averaged data for fix fchT and group all
+# Timestep Number-of-chunks Total-count
+# Chunk Coord1 Ncount v_T
+333330 60 3072
+  1 -24.8417 51.2597 397.471
+  2 -23.9996 51.114 400.974
+  3 -23.1575 50.8477 405.71
+  4 -22.3154 50.605 410.569
+  5 -21.4733 50.5218 414.883
+  6 -20.6312 50.1361 420.139
+  7 -19.7892 49.9089 422.847
+  8 -18.9471 49.9605 427.665
+  9 -18.105 49.6702 431.239
+  10 -17.2629 49.1298 436.204
+  11 -16.4208 48.8757 441.209
+  12 -15.5787 48.6389 445.325
+  13 -14.7366 48.4831 451.589
+  14 -13.8945 48.0754 457.211
+  15 -13.0524 48.1373 459.481
+  16 -12.2103 48.0212 460.14
+  17 -11.3682 47.9667 457.168
+  18 -10.5261 48.5215 449.876
+  19 -9.68405 48.9601 444.096
+  20 -8.84196 49.0186 439.7
+  21 -7.99987 49.2077 435.575
+  22 -7.15778 49.62 431.368
+  23 -6.31569 49.5686 426.605
+  24 -5.4736 49.9916 421.589
+  25 -4.6315 50.4944 417.502
+  26 -3.78941 50.4292 413.508
+  27 -2.94732 50.659 408.675
+  28 -2.10523 51.1448 404.226
+  29 -1.26314 51.2025 400.408
+  30 -0.421046 51.1445 395.959
+  31 0.421046 51.514 392.289
+  32 1.26314 51.7346 388.088
+  33 2.10523 51.6179 383.72
+  34 2.94732 52.0298 379.939
+  35 3.78941 52.2917 376.025
+  36 4.6315 52.0233 372.255
+  37 5.4736 52.6806 368.337
+  38 6.31569 52.7248 364.799
+  39 7.15778 52.6929 359.932
+  40 7.99987 53.0972 356.253
+  41 8.84196 53.2178 351.894
+  42 9.68405 53.2878 347.989
+  43 10.5261 53.3249 342.746
+  44 11.3682 53.9685 337.277
+  45 12.2103 54.0029 335.83
+  46 13.0524 53.8822 335.208
+  47 13.8945 53.6381 337.254
+  48 14.7366 53.7767 342.471
+  49 15.5787 53.4807 346.974
+  50 16.4208 53.0637 352.003
+  51 17.2629 53.08 355.799
+  52 18.105 52.7805 360.048
+  53 18.9471 52.7732 363.682
+  54 19.7892 52.5654 368.224
+  55 20.6312 52.1811 371.756
+  56 21.4733 52.092 376.621
+  57 22.3154 52.2272 380.327
+  58 23.1575 51.8835 385.252
+  59 23.9996 51.6008 388.17
+  60 24.8417 51.4517 393.014
diff --git a/examples/README b/examples/README
index 765f88a73a..9eac6498c4 100644
--- a/examples/README
+++ b/examples/README
@@ -152,6 +152,10 @@ The ELASTIC_T directory has an example script for computing elastic
 constants at finite temperature, using an Si example.  See the
 ELASTIC_T/in.elastic file for more info.
 
+The HEAT directory has example scripts for heat exchange algorithms
+(e.g. used for establishing a thermal gradient), using two different
+methods.  See the HEAT/README file for more info.
+
 The KAPPA directory has example scripts for computing the thermal
 conductivity (kappa) of a LJ liquid using 4 different methods.  See
 the KAPPA/README file for more info.