diff --git a/examples/reaxff/RDX/log.30Nov23.RDX.g++.1 b/examples/reaxff/RDX/log.1Feb25.RDX.g++.1
similarity index 87%
rename from examples/reaxff/RDX/log.30Nov23.RDX.g++.1
rename to examples/reaxff/RDX/log.1Feb25.RDX.g++.1
index 7d2214a6c8..5f6e1bdbf4 100644
--- a/examples/reaxff/RDX/log.30Nov23.RDX.g++.1
+++ b/examples/reaxff/RDX/log.1Feb25.RDX.g++.1
@@ -1,5 +1,4 @@
-LAMMPS (21 Nov 2023)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-1172-g920337963b-modified)
   using 1 OpenMP thread(s) per MPI task
 # REAX potential for high energy CHON systems
 # .....
@@ -13,7 +12,7 @@ Reading data file ...
   1 by 1 by 1 MPI processor grid
   reading atoms ...
   105 atoms
-  read_data CPU = 0.001 seconds
+  read_data CPU = 0.012 seconds
 
 pair_style      reaxff lmp_control
 pair_coeff      * * ffield.reax.rdx H C O N
@@ -70,7 +69,7 @@ Neighbor list info ...
   2 neighbor lists, perpetual/occasional/extra = 2 0 0
   (1) pair reaxff, perpetual
       attributes: half, newton off, ghost
-      pair build: half/bin/newtoff/ghost
+      pair build: half/bin/ghost/newtoff
       stencil: full/ghost/bin/3d
       bin: standard
   (2) fix qeq/reax, perpetual, copy from (1)
@@ -111,20 +110,20 @@ Per MPI rank memory allocation (min/avg/max) = 16.3 | 16.3 | 16.3 Mbytes
       2800   481.73908     -10082.193      0             -9932.852      -27.838881    
       2900   487.56555     -10082.752      0             -9931.6045      1772.2131    
       3000   510.30601     -10091.368      0             -9933.1706      1273.0501    
-Loop time of 5.35022 on 1 procs for 3000 steps with 105 atoms
+Loop time of 3.73297 on 1 procs for 3000 steps with 105 atoms
 
-Performance: 12.112 ns/day, 1.982 hours/ns, 560.725 timesteps/s, 58.876 katom-step/s
-99.7% CPU use with 1 MPI tasks x 1 OpenMP threads
+Performance: 17.359 ns/day, 1.383 hours/ns, 803.649 timesteps/s, 84.383 katom-step/s
+99.6% CPU use with 1 MPI tasks x 1 OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 4.7927     | 4.7927     | 4.7927     |   0.0 | 89.58
-Neigh   | 0.15169    | 0.15169    | 0.15169    |   0.0 |  2.84
-Comm    | 0.011036   | 0.011036   | 0.011036   |   0.0 |  0.21
-Output  | 0.00080628 | 0.00080628 | 0.00080628 |   0.0 |  0.02
-Modify  | 0.3906     | 0.3906     | 0.3906     |   0.0 |  7.30
-Other   |            | 0.003436   |            |       |  0.06
+Pair    | 3.323      | 3.323      | 3.323      |   0.0 | 89.02
+Neigh   | 0.098934   | 0.098934   | 0.098934   |   0.0 |  2.65
+Comm    | 0.0060071  | 0.0060071  | 0.0060071  |   0.0 |  0.16
+Output  | 0.00048946 | 0.00048946 | 0.00048946 |   0.0 |  0.01
+Modify  | 0.30295    | 0.30295    | 0.30295    |   0.0 |  8.12
+Other   |            | 0.001559   |            |       |  0.04
 
 Nlocal:            105 ave         105 max         105 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -137,4 +136,4 @@ Total # of neighbors = 3065
 Ave neighs/atom = 29.190476
 Neighbor list builds = 300
 Dangerous builds not checked
-Total wall time: 0:00:05
+Total wall time: 0:00:03
diff --git a/examples/reaxff/RDX/log.1Feb25.RDX.g++.4 b/examples/reaxff/RDX/log.1Feb25.RDX.g++.4
new file mode 100644
index 0000000000..82ed038805
--- /dev/null
+++ b/examples/reaxff/RDX/log.1Feb25.RDX.g++.4
@@ -0,0 +1,139 @@
+LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-1172-g920337963b-modified)
+  using 1 OpenMP thread(s) per MPI task
+# REAX potential for high energy CHON systems
+# .....
+
+units           real
+
+atom_style      charge
+read_data       data.RDX
+Reading data file ...
+  orthogonal box = (0 0 0) to (25 25 25)
+  1 by 2 by 2 MPI processor grid
+  reading atoms ...
+  105 atoms
+  read_data CPU = 0.001 seconds
+
+pair_style      reaxff lmp_control
+pair_coeff      * * ffield.reax.rdx H C O N
+Reading potential file ffield.reax.rdx with DATE: 2010-02-19
+
+neighbor        2 bin
+neigh_modify    every 10 delay 0 check no
+
+fix             1 all nve
+fix             2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq
+fix             3 all temp/berendsen 500.0 500.0 100.0
+
+timestep        0.25
+thermo 100
+#dump           1 all atom 30 dump.reax.rdx
+
+run             3000
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Your simulation uses code contributions which should be cited:
+
+- pair reaxff command: doi:10.1016/j.parco.2011.08.005
+
+@Article{Aktulga12,
+ author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama},
+ title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques},
+ journal = {Parallel Computing},
+ year =    2012,
+ volume =  38,
+ number =  {4--5},
+ pages =   {245--259}
+}
+
+- fix qeq/reaxff command: doi:10.1016/j.parco.2011.08.005
+
+@Article{Aktulga12,
+ author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama},
+ title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques},
+ journal = {Parallel Computing},
+ year =    2012,
+ volume =  38,
+ pages =   {245--259}
+}
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Neighbor list info ...
+  update: every = 10 steps, delay = 0 steps, check = no
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 12
+  ghost atom cutoff = 12
+  binsize = 6, bins = 5 5 5
+  2 neighbor lists, perpetual/occasional/extra = 2 0 0
+  (1) pair reaxff, perpetual
+      attributes: half, newton off, ghost
+      pair build: half/bin/ghost/newtoff
+      stencil: full/ghost/bin/3d
+      bin: standard
+  (2) fix qeq/reax, perpetual, copy from (1)
+      attributes: half, newton off
+      pair build: copy
+      stencil: none
+      bin: none
+Per MPI rank memory allocation (min/avg/max) = 10.78 | 11.56 | 12.26 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+         0   0             -10197.932      0             -10197.932      38.347492    
+       100   47.478568     -10176.425      0             -10161.706      633.00869    
+       200   166.95267     -10181.513      0             -10129.757     -27.201454    
+       300   142.53607     -10148.039      0             -10103.852      5120.6542    
+       400   322.68532     -10178.868      0             -10078.834      2342.957     
+       500   193.81485     -10117.984      0             -10057.901      8412.6921    
+       600   300.27212     -10134.473      0             -10041.388     -2801.7705    
+       700   272.6339      -10110.146      0             -10025.628      10749.262    
+       800   339.99701     -10114.123      0             -10008.723      5123.3071    
+       900   231.65605     -10068.587      0             -9996.7728      5306.5428    
+      1000   329.93457     -10088.778      0             -9986.4964      3190.7822    
+      1100   376.61097     -10092.399      0             -9975.6475      2921.8154    
+      1200   361.98407     -10076.598      0             -9964.3813      3613.8142    
+      1300   358.66787     -10069.369      0             -9958.1801      4341.836     
+      1400   470.15712     -10098.554      0             -9952.8032     -146.37541    
+      1500   509.64688     -10106.577      0             -9948.5846      2355.8342    
+      1600   417.94216     -10075.288      0             -9945.7246      1758.8486    
+      1700   453.28944     -10084.351      0             -9943.8294     -570.98573    
+      1800   472.90567     -10087.824      0             -9941.2211      1541.9022    
+      1900   507.19643     -10096.443      0             -9939.2104     -441.97035    
+      2000   443.66882     -10076.87       0             -9939.3312     -131.88097    
+      2100   485.44927     -10088.414      0             -9937.9225     -632.00796    
+      2200   507.55973     -10095.16       0             -9937.8139      1222.9997    
+      2300   496.62243     -10089.722      0             -9935.7672      42.209939    
+      2400   455.56537     -10077.338      0             -9936.1111      1335.7712    
+      2500   512.89536     -10094.239      0             -9935.2396     -593.65834    
+      2600   440.18205     -10070.5        0             -9934.0422      613.18152    
+      2700   501.65067     -10088.403      0             -9932.8889      430.74811    
+      2800   485.3846      -10083.269      0             -9932.7982      715.15642    
+      2900   489.47747     -10083.355      0             -9931.6151      1845.1781    
+      3000   501.34719     -10088.58       0             -9933.1605      2209.09      
+Loop time of 1.90582 on 4 procs for 3000 steps with 105 atoms
+
+Performance: 34.001 ns/day, 0.706 hours/ns, 1574.129 timesteps/s, 165.284 katom-step/s
+98.7% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 1.3982     | 1.4628     | 1.4959     |   3.2 | 76.75
+Neigh   | 0.048259   | 0.056611   | 0.066179   |   2.7 |  2.97
+Comm    | 0.059452   | 0.092743   | 0.15695    |  12.5 |  4.87
+Output  | 0.00028355 | 0.00033432 | 0.00048015 |   0.0 |  0.02
+Modify  | 0.28239    | 0.29189    | 0.30051    |   1.2 | 15.32
+Other   |            | 0.001446   |            |       |  0.08
+
+Nlocal:          26.25 ave          46 max           8 min
+Histogram: 1 0 0 1 0 1 0 0 0 1
+Nghost:          399.5 ave         512 max         288 min
+Histogram: 1 0 0 1 0 0 1 0 0 1
+Neighs:        1011.75 ave        1820 max         420 min
+Histogram: 1 0 1 1 0 0 0 0 0 1
+
+Total # of neighbors = 4047
+Ave neighs/atom = 38.542857
+Neighbor list builds = 300
+Dangerous builds not checked
+Total wall time: 0:00:01
diff --git a/examples/reaxff/RDX/log.30Nov23.RDX.g++.4 b/examples/reaxff/RDX/log.30Nov23.RDX.g++.4
deleted file mode 100644
index 37481acd1b..0000000000
--- a/examples/reaxff/RDX/log.30Nov23.RDX.g++.4
+++ /dev/null
@@ -1,140 +0,0 @@
-LAMMPS (21 Nov 2023)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
-  using 1 OpenMP thread(s) per MPI task
-# REAX potential for high energy CHON systems
-# .....
-
-units           real
-
-atom_style      charge
-read_data       data.RDX
-Reading data file ...
-  orthogonal box = (0 0 0) to (25 25 25)
-  1 by 2 by 2 MPI processor grid
-  reading atoms ...
-  105 atoms
-  read_data CPU = 0.001 seconds
-
-pair_style      reaxff lmp_control
-pair_coeff      * * ffield.reax.rdx H C O N
-Reading potential file ffield.reax.rdx with DATE: 2010-02-19
-
-neighbor        2 bin
-neigh_modify    every 10 delay 0 check no
-
-fix             1 all nve
-fix             2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq
-fix             3 all temp/berendsen 500.0 500.0 100.0
-
-timestep        0.25
-thermo 100
-#dump           1 all atom 30 dump.reax.rdx
-
-run             3000
-
-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
-
-Your simulation uses code contributions which should be cited:
-
-- pair reaxff command: doi:10.1016/j.parco.2011.08.005
-
-@Article{Aktulga12,
- author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama},
- title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques},
- journal = {Parallel Computing},
- year =    2012,
- volume =  38,
- number =  {4--5},
- pages =   {245--259}
-}
-
-- fix qeq/reaxff command: doi:10.1016/j.parco.2011.08.005
-
-@Article{Aktulga12,
- author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama},
- title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques},
- journal = {Parallel Computing},
- year =    2012,
- volume =  38,
- pages =   {245--259}
-}
-
-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
-
-Neighbor list info ...
-  update: every = 10 steps, delay = 0 steps, check = no
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 12
-  ghost atom cutoff = 12
-  binsize = 6, bins = 5 5 5
-  2 neighbor lists, perpetual/occasional/extra = 2 0 0
-  (1) pair reaxff, perpetual
-      attributes: half, newton off, ghost
-      pair build: half/bin/newtoff/ghost
-      stencil: full/ghost/bin/3d
-      bin: standard
-  (2) fix qeq/reax, perpetual, copy from (1)
-      attributes: half, newton off
-      pair build: copy
-      stencil: none
-      bin: none
-Per MPI rank memory allocation (min/avg/max) = 10.78 | 11.56 | 12.26 Mbytes
-   Step          Temp          E_pair         E_mol          TotEng         Press     
-         0   0             -10197.932      0             -10197.932      38.347492    
-       100   47.47852      -10176.425      0             -10161.706      632.97359    
-       200   166.95287     -10181.513      0             -10129.757     -27.146803    
-       300   142.53582     -10148.039      0             -10103.852      5120.6397    
-       400   322.68523     -10178.868      0             -10078.834      2342.7187    
-       500   193.81484     -10117.984      0             -10057.901      8412.4559    
-       600   300.27165     -10134.473      0             -10041.388     -2801.9143    
-       700   272.63408     -10110.146      0             -10025.629      10749.2      
-       800   339.99669     -10114.123      0             -10008.723      5123.2489    
-       900   231.65632     -10068.587      0             -9996.7729      5306.0392    
-      1000   329.93324     -10088.777      0             -9986.4967      3190.4707    
-      1100   376.60924     -10092.398      0             -9975.6478      2920.8475    
-      1200   361.98231     -10076.598      0             -9964.3816      3612.0573    
-      1300   358.6599      -10069.366      0             -9958.1803      4341.9871    
-      1400   470.14856     -10098.552      0             -9952.8036     -146.9069     
-      1500   509.6454      -10106.577      0             -9948.5847      2355.4022    
-      1600   417.9276      -10075.284      0             -9945.7249      1749.565     
-      1700   453.25817     -10084.343      0             -9943.8306     -570.48011    
-      1800   472.9517      -10087.84       0             -9941.2226      1532.6424    
-      1900   507.14171     -10096.428      0             -9939.212      -404.84948    
-      2000   443.62843     -10076.86       0             -9939.3329     -132.17302    
-      2100   485.441       -10088.414      0             -9937.925      -609.75758    
-      2200   507.23914     -10095.067      0             -9937.8209      1288.5372    
-      2300   499.64956     -10090.665      0             -9935.7719      149.06622    
-      2400   457.97848     -10078.107      0             -9936.1317      2065.2075    
-      2500   510.58254     -10093.537      0             -9935.2543     -559.75965    
-      2600   440.97503     -10070.865      0             -9934.1605      1164.1078    
-      2700   500.4945      -10088.165      0             -9933.0096      1051.9016    
-      2800   485.77814     -10083.543      0             -9932.9498      294.64404    
-      2900   487.73983     -10082.939      0             -9931.7373      2208.263     
-      3000   504.69717     -10089.803      0             -9933.3447      1723.6386    
-Loop time of 2.81192 on 4 procs for 3000 steps with 105 atoms
-
-Performance: 23.045 ns/day, 1.041 hours/ns, 1066.887 timesteps/s, 112.023 katom-step/s
-99.3% CPU use with 4 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 2.0513     | 2.1567     | 2.2232     |   4.3 | 76.70
-Neigh   | 0.072125   | 0.087048   | 0.10214    |   3.7 |  3.10
-Comm    | 0.086792   | 0.15326    | 0.25749    |  16.2 |  5.45
-Output  | 0.00058533 | 0.00064027 | 0.00080207 |   0.0 |  0.02
-Modify  | 0.39587    | 0.41124    | 0.42647    |   1.7 | 14.62
-Other   |            | 0.003062   |            |       |  0.11
-
-Nlocal:          26.25 ave          46 max           8 min
-Histogram: 1 0 0 1 0 1 0 0 0 1
-Nghost:          399.5 ave         512 max         288 min
-Histogram: 1 0 0 1 0 0 1 0 0 1
-Neighs:        1011.25 ave        1819 max         420 min
-Histogram: 1 0 1 1 0 0 0 0 0 1
-
-Total # of neighbors = 4045
-Ave neighs/atom = 38.52381
-Neighbor list builds = 300
-Dangerous builds not checked
-Total wall time: 0:00:02
diff --git a/examples/reaxff/log.1Feb25.reaxff.rdx-shielded.g++.1 b/examples/reaxff/log.1Feb25.reaxff.rdx-shielded.g++.1
new file mode 100644
index 0000000000..d626785d63
--- /dev/null
+++ b/examples/reaxff/log.1Feb25.reaxff.rdx-shielded.g++.1
@@ -0,0 +1,144 @@
+LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-1172-g920337963b-modified)
+  using 1 OpenMP thread(s) per MPI task
+# ReaxFF potential for RDX system
+
+units           real
+
+atom_style      charge
+read_data       data.rdx
+Reading data file ...
+  orthogonal box = (35 35 35) to (48 48 48)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  21 atoms
+  read_data CPU = 0.000 seconds
+
+pair_style      reaxff control.reax_c.rdx
+WARNING: Ignoring inactive control parameter: simulation_name (src/REAXFF/reaxff_control.cpp:99)
+WARNING: Ignoring inactive control parameter: energy_update_freq (src/REAXFF/reaxff_control.cpp:99)
+WARNING: Support for writing native trajectories has been removed after LAMMPS version 8 April 2021 (src/REAXFF/reaxff_control.cpp:114)
+WARNING: Ignoring inactive control parameter: traj_title (src/REAXFF/reaxff_control.cpp:99)
+WARNING: Ignoring inactive control parameter: atom_info (src/REAXFF/reaxff_control.cpp:99)
+WARNING: Ignoring inactive control parameter: atom_forces (src/REAXFF/reaxff_control.cpp:99)
+WARNING: Ignoring inactive control parameter: atom_velocities (src/REAXFF/reaxff_control.cpp:99)
+WARNING: Ignoring inactive control parameter: bond_info (src/REAXFF/reaxff_control.cpp:99)
+WARNING: Ignoring inactive control parameter: angle_info (src/REAXFF/reaxff_control.cpp:99)
+pair_coeff      * * ffield.reax C H O N
+Reading potential file ffield.reax with DATE: 2010-02-19
+
+compute reax all pair reaxff
+
+variable eb      equal c_reax[1]
+variable ea      equal c_reax[2]
+variable elp     equal c_reax[3]
+variable emol    equal c_reax[4]
+variable ev      equal c_reax[5]
+variable epen    equal c_reax[6]
+variable ecoa    equal c_reax[7]
+variable ehb     equal c_reax[8]
+variable et      equal c_reax[9]
+variable eco     equal c_reax[10]
+variable ew      equal c_reax[11]
+variable ep      equal c_reax[12]
+variable efi     equal c_reax[13]
+variable eqeq    equal c_reax[14]
+
+neighbor        2.5 bin
+neigh_modify    every 10 delay 0 check no
+
+fix             1 all nve
+fix             2 all qeq/shielded 1 10.0 1.0e-6 100 reaxff
+variable nqeq   equal f_2
+
+thermo          10
+thermo_style    custom step temp epair etotal press                 v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa                 v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq
+
+timestep        1.0
+
+#dump           1 all atom 10 dump.reaxff.rdx
+
+#dump           2 all image 25 image.*.jpg type type #               axes yes 0.8 0.02 view 60 -30
+#dump_modify    2 pad 3
+
+#dump           3 all movie 25 movie.mpg type type #               axes yes 0.8 0.02 view 60 -30
+#dump_modify    3 pad 3
+
+run             100
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Your simulation uses code contributions which should be cited:
+
+- pair reaxff command: doi:10.1016/j.parco.2011.08.005
+
+@Article{Aktulga12,
+ author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama},
+ title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques},
+ journal = {Parallel Computing},
+ year =    2012,
+ volume =  38,
+ number =  {4--5},
+ pages =   {245--259}
+}
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Neighbor list info ...
+  update: every = 10 steps, delay = 0 steps, check = no
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 12.5
+  ghost atom cutoff = 12.5
+  binsize = 6.25, bins = 3 3 3
+  2 neighbor lists, perpetual/occasional/extra = 2 0 0
+  (1) pair reaxff, perpetual
+      attributes: half, newton off, ghost
+      pair build: half/bin/ghost/newtoff
+      stencil: full/ghost/bin/3d
+      bin: standard
+  (2) fix qeq/shielded, perpetual
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 13.86 | 13.86 | 13.86 Mbytes
+   Step          Temp          E_pair         TotEng         Press           v_eb           v_ea          v_elp          v_emol          v_ev          v_epen         v_ecoa         v_ehb           v_et          v_eco           v_ew           v_ep          v_efi          v_eqeq         v_nqeq    
+         0   0             -1884.3081     -1884.3081      27186.181     -2958.4712      79.527715      0.31082031     0              98.589783      25.846176     -0.18034154     0              16.709078     -9.1620736      938.43732     -244.79932      0              168.88397      12           
+        10   1288.6114     -1989.6644     -1912.8422     -19456.349     -2734.6769     -15.607218      0.20177961     0              54.629555      3.1252297     -77.7067        0              14.933901     -5.810854       843.92074     -180.43322      0              107.75935      8            
+        20   538.95852     -1942.7037     -1910.5731     -10725.667     -2803.7395      7.9078343      0.077926704    0              81.610044      0.22951937    -57.557105      0              30.331203     -10.178049      878.99016     -159.69263      0              89.316862      7            
+        30   463.09515     -1933.5765     -1905.9685     -33255.499     -2749.8591     -8.0154635      0.02762867     0              81.627413      0.1197239     -50.262272      0              20.82032      -9.632703       851.88721     -149.49497      0              79.205707      8            
+        40   885.49689     -1958.9125     -1906.1226     -4814.6325     -2795.644       9.1505916      0.13747481     0              70.948074      0.24360544    -57.862695      0              19.076518     -11.14121       873.73893     -159.9939       0              92.434061      11           
+        50   861.16008     -1954.4602     -1903.1211     -1896.648      -2784.8451      3.8269988      0.1579331      0              79.851597      3.349208      -78.066133      0              32.628942     -7.9565363      872.8186      -190.98572      0              114.76001      10           
+        60   1167.7831     -1971.8435     -1902.2247     -3482.927      -2705.8639     -17.121541      0.22749081     0              44.507721      7.8559737     -74.789039      0              16.2565       -4.6046718      835.8307      -188.33687      0              114.19412      10           
+        70   1439.9897     -1989.3024     -1903.4557      23845.83      -2890.7894      31.958658      0.26671716     0              85.758318      3.1804201     -71.002959      0              24.35723      -10.31128       905.86819     -175.38505      0              106.79678      10           
+        80   502.39931     -1930.7551     -1900.804      -20356.375     -2703.8109     -18.66274       0.1128617      0              99.80351       2.0329611     -76.171312      0              19.236815     -6.2786426      826.47424     -166.03148      0              92.539616      9            
+        90   749.08601     -1946.984      -1902.3264      17798.716     -2863.7585      42.068606      0.24338046     0              96.181674      0.96183581    -69.955564      0              24.615514     -11.582742      903.68878     -190.13822      0              120.69121      11           
+       100   1109.6946     -1968.588      -1902.4322     -4490.4001     -2755.899      -7.1224954      0.21757676     0              61.805955      7.0825894     -75.645488      0              20.115437     -6.2372635      863.56481     -198.56946      0              122.09935      10           
+Loop time of 0.0692709 on 1 procs for 100 steps with 21 atoms
+
+Performance: 124.728 ns/day, 0.192 hours/ns, 1443.607 timesteps/s, 30.316 katom-step/s
+99.6% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.060491   | 0.060491   | 0.060491   |   0.0 | 87.33
+Neigh   | 0.0031331  | 0.0031331  | 0.0031331  |   0.0 |  4.52
+Comm    | 0.00016256 | 0.00016256 | 0.00016256 |   0.0 |  0.23
+Output  | 0.00014098 | 0.00014098 | 0.00014098 |   0.0 |  0.20
+Modify  | 0.0052841  | 0.0052841  | 0.0052841  |   0.0 |  7.63
+Other   |            | 5.873e-05  |            |       |  0.08
+
+Nlocal:             21 ave          21 max          21 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:            546 ave         546 max         546 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:           1096 ave        1096 max        1096 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs:         1306 ave        1306 max        1306 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 1306
+Ave neighs/atom = 62.190476
+Neighbor list builds = 10
+Dangerous builds not checked
+Total wall time: 0:00:00
diff --git a/examples/reaxff/log.1Feb25.reaxff.rdx-shielded.g++.4 b/examples/reaxff/log.1Feb25.reaxff.rdx-shielded.g++.4
new file mode 100644
index 0000000000..4bb95ded87
--- /dev/null
+++ b/examples/reaxff/log.1Feb25.reaxff.rdx-shielded.g++.4
@@ -0,0 +1,144 @@
+LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-1172-g920337963b-modified)
+  using 1 OpenMP thread(s) per MPI task
+# ReaxFF potential for RDX system
+
+units           real
+
+atom_style      charge
+read_data       data.rdx
+Reading data file ...
+  orthogonal box = (35 35 35) to (48 48 48)
+  1 by 2 by 2 MPI processor grid
+  reading atoms ...
+  21 atoms
+  read_data CPU = 0.001 seconds
+
+pair_style      reaxff control.reax_c.rdx
+WARNING: Ignoring inactive control parameter: simulation_name (src/REAXFF/reaxff_control.cpp:99)
+WARNING: Ignoring inactive control parameter: energy_update_freq (src/REAXFF/reaxff_control.cpp:99)
+WARNING: Support for writing native trajectories has been removed after LAMMPS version 8 April 2021 (src/REAXFF/reaxff_control.cpp:114)
+WARNING: Ignoring inactive control parameter: traj_title (src/REAXFF/reaxff_control.cpp:99)
+WARNING: Ignoring inactive control parameter: atom_info (src/REAXFF/reaxff_control.cpp:99)
+WARNING: Ignoring inactive control parameter: atom_forces (src/REAXFF/reaxff_control.cpp:99)
+WARNING: Ignoring inactive control parameter: atom_velocities (src/REAXFF/reaxff_control.cpp:99)
+WARNING: Ignoring inactive control parameter: bond_info (src/REAXFF/reaxff_control.cpp:99)
+WARNING: Ignoring inactive control parameter: angle_info (src/REAXFF/reaxff_control.cpp:99)
+pair_coeff      * * ffield.reax C H O N
+Reading potential file ffield.reax with DATE: 2010-02-19
+
+compute reax all pair reaxff
+
+variable eb      equal c_reax[1]
+variable ea      equal c_reax[2]
+variable elp     equal c_reax[3]
+variable emol    equal c_reax[4]
+variable ev      equal c_reax[5]
+variable epen    equal c_reax[6]
+variable ecoa    equal c_reax[7]
+variable ehb     equal c_reax[8]
+variable et      equal c_reax[9]
+variable eco     equal c_reax[10]
+variable ew      equal c_reax[11]
+variable ep      equal c_reax[12]
+variable efi     equal c_reax[13]
+variable eqeq    equal c_reax[14]
+
+neighbor        2.5 bin
+neigh_modify    every 10 delay 0 check no
+
+fix             1 all nve
+fix             2 all qeq/shielded 1 10.0 1.0e-6 100 reaxff
+variable nqeq   equal f_2
+
+thermo          10
+thermo_style    custom step temp epair etotal press                 v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa                 v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq
+
+timestep        1.0
+
+#dump           1 all atom 10 dump.reaxff.rdx
+
+#dump           2 all image 25 image.*.jpg type type #               axes yes 0.8 0.02 view 60 -30
+#dump_modify    2 pad 3
+
+#dump           3 all movie 25 movie.mpg type type #               axes yes 0.8 0.02 view 60 -30
+#dump_modify    3 pad 3
+
+run             100
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Your simulation uses code contributions which should be cited:
+
+- pair reaxff command: doi:10.1016/j.parco.2011.08.005
+
+@Article{Aktulga12,
+ author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama},
+ title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques},
+ journal = {Parallel Computing},
+ year =    2012,
+ volume =  38,
+ number =  {4--5},
+ pages =   {245--259}
+}
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Neighbor list info ...
+  update: every = 10 steps, delay = 0 steps, check = no
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 12.5
+  ghost atom cutoff = 12.5
+  binsize = 6.25, bins = 3 3 3
+  2 neighbor lists, perpetual/occasional/extra = 2 0 0
+  (1) pair reaxff, perpetual
+      attributes: half, newton off, ghost
+      pair build: half/bin/ghost/newtoff
+      stencil: full/ghost/bin/3d
+      bin: standard
+  (2) fix qeq/shielded, perpetual
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 9.856 | 11.02 | 12.23 Mbytes
+   Step          Temp          E_pair         TotEng         Press           v_eb           v_ea          v_elp          v_emol          v_ev          v_epen         v_ecoa         v_ehb           v_et          v_eco           v_ew           v_ep          v_efi          v_eqeq         v_nqeq    
+         0   0             -1884.3081     -1884.3081      27186.179     -2958.4712      79.527715      0.31082031     0              98.589783      25.846176     -0.18034154     0              16.709078     -9.1620736      938.43732     -244.79963      0              168.88428      12           
+        10   1288.6115     -1989.6644     -1912.8422     -19456.352     -2734.6769     -15.607219      0.20177961     0              54.629556      3.1252291     -77.7067        0              14.933901     -5.8108542      843.92074     -180.43321      0              107.75934      8            
+        20   538.95831     -1942.7037     -1910.5731     -10725.628     -2803.7395      7.9078316      0.077926725    0              81.610046      0.22951948    -57.55711       0              30.331206     -10.178049      878.99011     -159.68964      0              89.313879      6            
+        30   463.09528     -1933.5765     -1905.9685     -33255.523     -2749.859      -8.015479       0.027628772    0              81.627413      0.11972402    -50.262283      0              20.82031      -9.6327014      851.88714     -149.49498      0              79.205717      8            
+        40   885.49492     -1958.9125     -1906.1227     -4814.6646     -2795.6439      9.1506063      0.13747482     0              70.948055      0.2436053     -57.862686      0              19.076515     -11.141211      873.73888     -159.99391      0              92.434067      11           
+        50   861.15982     -1954.4602     -1903.1212     -1896.7209     -2784.845       3.8269674      0.15793308     0              79.851587      3.3492059     -78.06613       0              32.628933     -7.9565341      872.81849     -190.9857       0              114.75999      10           
+        60   1167.7827     -1971.8436     -1902.2248     -3482.8501     -2705.8641     -17.121497      0.22749093     0              44.507698      7.8559911     -74.78902       0              16.256511     -4.6046743      835.83081     -188.33692      0              114.19416      10           
+        70   1439.9904     -1989.3026     -1903.4558      23846.02      -2890.7894      31.95863       0.26671716     0              85.758232      3.1804311     -71.002978      0              24.357223     -10.311272      905.86809     -175.38506      0              106.79678      10           
+        80   502.39774     -1930.7552     -1900.8041     -20356.27      -2703.8119     -18.66246       0.11286127     0              99.803504      2.0329528     -76.171312      0              19.236983     -6.278675       826.47474     -166.03143      0              92.539573      9            
+        90   749.07673     -1946.984      -1902.3269      17798.497     -2863.7581      42.06868       0.24338043     0              96.181508      0.9618341     -69.955454      0              24.615416     -11.582759      903.68853     -190.13817      0              120.69116      11           
+       100   1109.6909     -1968.5881     -1902.4325     -4490.3603     -2755.8994     -7.1223998      0.21757662     0              61.805909      7.0826145     -75.645472      0              20.115466     -6.2372802      863.565       -198.56948      0              122.09938      10           
+Loop time of 0.0643048 on 4 procs for 100 steps with 21 atoms
+
+Performance: 134.360 ns/day, 0.179 hours/ns, 1555.095 timesteps/s, 32.657 katom-step/s
+96.7% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.023311   | 0.03235    | 0.044316   |   4.2 | 50.31
+Neigh   | 0.0013612  | 0.0019412  | 0.002633   |   1.0 |  3.02
+Comm    | 0.0010934  | 0.013057   | 0.022095   |   6.7 | 20.31
+Output  | 0.00014529 | 0.00015387 | 0.00016787 |   0.0 |  0.24
+Modify  | 0.016042   | 0.016754   | 0.017353   |   0.4 | 26.05
+Other   |            | 4.816e-05  |            |       |  0.07
+
+Nlocal:           5.25 ave          15 max           0 min
+Histogram: 1 0 2 0 0 0 0 0 0 1
+Nghost:          355.5 ave         432 max         282 min
+Histogram: 1 0 0 0 1 1 0 0 0 1
+Neighs:         298.75 ave         822 max           0 min
+Histogram: 1 0 2 0 0 0 0 0 0 1
+FullNghs:        326.5 ave         927 max           0 min
+Histogram: 1 0 2 0 0 0 0 0 0 1
+
+Total # of neighbors = 1306
+Ave neighs/atom = 62.190476
+Neighbor list builds = 10
+Dangerous builds not checked
+Total wall time: 0:00:00
diff --git a/examples/reaxff/log.1Feb25.reaxff.rdx.g++.1 b/examples/reaxff/log.1Feb25.reaxff.rdx.g++.1
new file mode 100644
index 0000000000..dcafda62b7
--- /dev/null
+++ b/examples/reaxff/log.1Feb25.reaxff.rdx.g++.1
@@ -0,0 +1,154 @@
+LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-1172-g920337963b-modified)
+  using 1 OpenMP thread(s) per MPI task
+# ReaxFF potential for RDX system
+
+units           real
+
+atom_style      charge
+read_data       data.rdx
+Reading data file ...
+  orthogonal box = (35 35 35) to (48 48 48)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  21 atoms
+  read_data CPU = 0.000 seconds
+
+pair_style      reaxff control.reax_c.rdx
+WARNING: Ignoring inactive control parameter: simulation_name (src/REAXFF/reaxff_control.cpp:99)
+WARNING: Ignoring inactive control parameter: energy_update_freq (src/REAXFF/reaxff_control.cpp:99)
+WARNING: Support for writing native trajectories has been removed after LAMMPS version 8 April 2021 (src/REAXFF/reaxff_control.cpp:114)
+WARNING: Ignoring inactive control parameter: traj_title (src/REAXFF/reaxff_control.cpp:99)
+WARNING: Ignoring inactive control parameter: atom_info (src/REAXFF/reaxff_control.cpp:99)
+WARNING: Ignoring inactive control parameter: atom_forces (src/REAXFF/reaxff_control.cpp:99)
+WARNING: Ignoring inactive control parameter: atom_velocities (src/REAXFF/reaxff_control.cpp:99)
+WARNING: Ignoring inactive control parameter: bond_info (src/REAXFF/reaxff_control.cpp:99)
+WARNING: Ignoring inactive control parameter: angle_info (src/REAXFF/reaxff_control.cpp:99)
+pair_coeff      * * ffield.reax C H O N
+Reading potential file ffield.reax with DATE: 2010-02-19
+
+compute reax all pair reaxff
+
+variable eb      equal c_reax[1]
+variable ea      equal c_reax[2]
+variable elp     equal c_reax[3]
+variable emol    equal c_reax[4]
+variable ev      equal c_reax[5]
+variable epen    equal c_reax[6]
+variable ecoa    equal c_reax[7]
+variable ehb     equal c_reax[8]
+variable et      equal c_reax[9]
+variable eco     equal c_reax[10]
+variable ew      equal c_reax[11]
+variable ep      equal c_reax[12]
+variable efi     equal c_reax[13]
+variable eqeq    equal c_reax[14]
+
+neighbor        2.5 bin
+neigh_modify    every 10 delay 0 check no
+
+fix             1 all nve
+fix             2 all qeq/reaxff 1 0.0 10.0 1.0e-6 reaxff
+
+variable nqeq   equal f_2
+
+thermo          10
+thermo_style    custom step temp epair etotal press                 v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa                 v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq
+
+timestep        1.0
+
+#dump           1 all atom 10 dump.reaxff.rdx
+
+#dump           2 all image 25 image.*.jpg type type #               axes yes 0.8 0.02 view 60 -30
+#dump_modify    2 pad 3
+
+#dump           3 all movie 25 movie.mpg type type #               axes yes 0.8 0.02 view 60 -30
+#dump_modify    3 pad 3
+
+run             100
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Your simulation uses code contributions which should be cited:
+
+- pair reaxff command: doi:10.1016/j.parco.2011.08.005
+
+@Article{Aktulga12,
+ author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama},
+ title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques},
+ journal = {Parallel Computing},
+ year =    2012,
+ volume =  38,
+ number =  {4--5},
+ pages =   {245--259}
+}
+
+- fix qeq/reaxff command: doi:10.1016/j.parco.2011.08.005
+
+@Article{Aktulga12,
+ author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama},
+ title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques},
+ journal = {Parallel Computing},
+ year =    2012,
+ volume =  38,
+ pages =   {245--259}
+}
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Neighbor list info ...
+  update: every = 10 steps, delay = 0 steps, check = no
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 12.5
+  ghost atom cutoff = 12.5
+  binsize = 6.25, bins = 3 3 3
+  2 neighbor lists, perpetual/occasional/extra = 2 0 0
+  (1) pair reaxff, perpetual
+      attributes: half, newton off, ghost
+      pair build: half/bin/ghost/newtoff
+      stencil: full/ghost/bin/3d
+      bin: standard
+  (2) fix qeq/reaxff, perpetual, copy from (1)
+      attributes: half, newton off
+      pair build: copy
+      stencil: none
+      bin: none
+Per MPI rank memory allocation (min/avg/max) = 13.36 | 13.36 | 13.36 Mbytes
+   Step          Temp          E_pair         TotEng         Press           v_eb           v_ea          v_elp          v_emol          v_ev          v_epen         v_ecoa         v_ehb           v_et          v_eco           v_ew           v_ep          v_efi          v_eqeq         v_nqeq    
+         0   0             -1884.3081     -1884.3081      27186.18      -2958.4712      79.527715      0.31082031     0              98.589783      25.846176     -0.18034154     0              16.709078     -9.1620736      938.43732     -244.79947      0              168.88412      12           
+        10   1288.6115     -1989.6644     -1912.8422     -19456.35      -2734.6769     -15.607219      0.20177961     0              54.629555      3.1252295     -77.7067        0              14.933901     -5.8108541      843.92074     -180.43321      0              107.75934      8            
+        20   538.95838     -1942.7037     -1910.5731     -10725.629     -2803.7395      7.9078326      0.07792674     0              81.610044      0.22951951    -57.557111      0              30.331206     -10.178049      878.99011     -159.6897       0              89.31394       6.5          
+        30   463.09527     -1933.5765     -1905.9685     -33255.523     -2749.859      -8.0154824      0.027628758    0              81.627415      0.11972401    -50.262282      0              20.82031      -9.6327011      851.88713     -149.49499      0              79.205722      8            
+        40   885.49524     -1958.9125     -1906.1227     -4814.6579     -2795.6439      9.1505958      0.13747478     0              70.948066      0.24360531    -57.862686      0              19.076518     -11.141211      873.73887     -159.9939       0              92.434064      11           
+        50   861.1608      -1954.4602     -1903.121      -1896.6931     -2784.8449      3.8269759      0.15793298     0              79.851634      3.349206      -78.06613       0              32.628956     -7.9565349      872.81845     -190.98568      0              114.75998      10           
+        60   1167.7834     -1971.8435     -1902.2247     -3482.8529     -2705.8639     -17.121541      0.2274908      0              44.507704      7.8559998     -74.789016      0              16.256511     -4.60467        835.83072     -188.33689      0              114.19413      10           
+        70   1439.9911     -1989.3024     -1903.4556      23845.704     -2890.7894      31.958692      0.2667172      0              85.758357      3.1804062     -71.002958      0              24.3572       -10.311286      905.86808     -175.385        0              106.79674      10           
+        80   502.3988      -1930.755      -1900.8039     -20356.389     -2703.8108     -18.662751      0.11286169     0              99.803574      2.032954      -76.171326      0              19.236814     -6.2786428      826.47419     -166.03149      0              92.539626      9            
+        90   749.08532     -1946.9839     -1902.3263      17798.667     -2863.7584      42.06871       0.24338047     0              96.181692      0.96182992    -69.955524      0              24.615455     -11.582756      903.68873     -190.13825      0              120.69125      11           
+       100   1109.6964     -1968.5879     -1902.432      -4490.4599     -2755.8982     -7.1227208      0.21757669     0              61.806042      7.082597      -75.645484      0              20.115271     -6.2372452      863.56435     -198.56945      0              122.09933      10.5         
+Loop time of 0.0666662 on 1 procs for 100 steps with 21 atoms
+
+Performance: 129.601 ns/day, 0.185 hours/ns, 1500.011 timesteps/s, 31.500 katom-step/s
+99.4% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.060081   | 0.060081   | 0.060081   |   0.0 | 90.12
+Neigh   | 0.0029204  | 0.0029204  | 0.0029204  |   0.0 |  4.38
+Comm    | 0.000161   | 0.000161   | 0.000161   |   0.0 |  0.24
+Output  | 0.00014497 | 0.00014497 | 0.00014497 |   0.0 |  0.22
+Modify  | 0.0033107  | 0.0033107  | 0.0033107  |   0.0 |  4.97
+Other   |            | 4.861e-05  |            |       |  0.07
+
+Nlocal:             21 ave          21 max          21 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:            546 ave         546 max         546 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:           1096 ave        1096 max        1096 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 1096
+Ave neighs/atom = 52.190476
+Neighbor list builds = 10
+Dangerous builds not checked
+Total wall time: 0:00:00
diff --git a/examples/reaxff/log.1Feb25.reaxff.rdx.g++.4 b/examples/reaxff/log.1Feb25.reaxff.rdx.g++.4
new file mode 100644
index 0000000000..7fb57bc4b0
--- /dev/null
+++ b/examples/reaxff/log.1Feb25.reaxff.rdx.g++.4
@@ -0,0 +1,154 @@
+LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-1172-g920337963b-modified)
+  using 1 OpenMP thread(s) per MPI task
+# ReaxFF potential for RDX system
+
+units           real
+
+atom_style      charge
+read_data       data.rdx
+Reading data file ...
+  orthogonal box = (35 35 35) to (48 48 48)
+  1 by 2 by 2 MPI processor grid
+  reading atoms ...
+  21 atoms
+  read_data CPU = 0.001 seconds
+
+pair_style      reaxff control.reax_c.rdx
+WARNING: Ignoring inactive control parameter: simulation_name (src/REAXFF/reaxff_control.cpp:99)
+WARNING: Ignoring inactive control parameter: energy_update_freq (src/REAXFF/reaxff_control.cpp:99)
+WARNING: Support for writing native trajectories has been removed after LAMMPS version 8 April 2021 (src/REAXFF/reaxff_control.cpp:114)
+WARNING: Ignoring inactive control parameter: traj_title (src/REAXFF/reaxff_control.cpp:99)
+WARNING: Ignoring inactive control parameter: atom_info (src/REAXFF/reaxff_control.cpp:99)
+WARNING: Ignoring inactive control parameter: atom_forces (src/REAXFF/reaxff_control.cpp:99)
+WARNING: Ignoring inactive control parameter: atom_velocities (src/REAXFF/reaxff_control.cpp:99)
+WARNING: Ignoring inactive control parameter: bond_info (src/REAXFF/reaxff_control.cpp:99)
+WARNING: Ignoring inactive control parameter: angle_info (src/REAXFF/reaxff_control.cpp:99)
+pair_coeff      * * ffield.reax C H O N
+Reading potential file ffield.reax with DATE: 2010-02-19
+
+compute reax all pair reaxff
+
+variable eb      equal c_reax[1]
+variable ea      equal c_reax[2]
+variable elp     equal c_reax[3]
+variable emol    equal c_reax[4]
+variable ev      equal c_reax[5]
+variable epen    equal c_reax[6]
+variable ecoa    equal c_reax[7]
+variable ehb     equal c_reax[8]
+variable et      equal c_reax[9]
+variable eco     equal c_reax[10]
+variable ew      equal c_reax[11]
+variable ep      equal c_reax[12]
+variable efi     equal c_reax[13]
+variable eqeq    equal c_reax[14]
+
+neighbor        2.5 bin
+neigh_modify    every 10 delay 0 check no
+
+fix             1 all nve
+fix             2 all qeq/reaxff 1 0.0 10.0 1.0e-6 reaxff
+
+variable nqeq   equal f_2
+
+thermo          10
+thermo_style    custom step temp epair etotal press                 v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa                 v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq
+
+timestep        1.0
+
+#dump           1 all atom 10 dump.reaxff.rdx
+
+#dump           2 all image 25 image.*.jpg type type #               axes yes 0.8 0.02 view 60 -30
+#dump_modify    2 pad 3
+
+#dump           3 all movie 25 movie.mpg type type #               axes yes 0.8 0.02 view 60 -30
+#dump_modify    3 pad 3
+
+run             100
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Your simulation uses code contributions which should be cited:
+
+- pair reaxff command: doi:10.1016/j.parco.2011.08.005
+
+@Article{Aktulga12,
+ author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama},
+ title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques},
+ journal = {Parallel Computing},
+ year =    2012,
+ volume =  38,
+ number =  {4--5},
+ pages =   {245--259}
+}
+
+- fix qeq/reaxff command: doi:10.1016/j.parco.2011.08.005
+
+@Article{Aktulga12,
+ author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama},
+ title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques},
+ journal = {Parallel Computing},
+ year =    2012,
+ volume =  38,
+ pages =   {245--259}
+}
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Neighbor list info ...
+  update: every = 10 steps, delay = 0 steps, check = no
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 12.5
+  ghost atom cutoff = 12.5
+  binsize = 6.25, bins = 3 3 3
+  2 neighbor lists, perpetual/occasional/extra = 2 0 0
+  (1) pair reaxff, perpetual
+      attributes: half, newton off, ghost
+      pair build: half/bin/ghost/newtoff
+      stencil: full/ghost/bin/3d
+      bin: standard
+  (2) fix qeq/reaxff, perpetual, copy from (1)
+      attributes: half, newton off
+      pair build: copy
+      stencil: none
+      bin: none
+Per MPI rank memory allocation (min/avg/max) = 9.353 | 10.52 | 11.73 Mbytes
+   Step          Temp          E_pair         TotEng         Press           v_eb           v_ea          v_elp          v_emol          v_ev          v_epen         v_ecoa         v_ehb           v_et          v_eco           v_ew           v_ep          v_efi          v_eqeq         v_nqeq    
+         0   0             -1884.3081     -1884.3081      27186.182     -2958.4712      79.527715      0.31082031     0              98.589783      25.846176     -0.18034154     0              16.709078     -9.1620736      938.43732     -244.79916      0              168.88381      12.5         
+        10   1288.6116     -1989.6644     -1912.8422     -19456.352     -2734.6769     -15.60722       0.20177961     0              54.629556      3.1252291     -77.7067        0              14.933901     -5.8108541      843.92073     -180.43321      0              107.75935      8            
+        20   538.95827     -1942.7037     -1910.5731     -10725.675     -2803.7395      7.9078297      0.077926636    0              81.610054      0.22951925    -57.557099      0              30.331205     -10.178049      878.99014     -159.69256      0              89.316794      7            
+        30   463.09513     -1933.5765     -1905.9686     -33255.526     -2749.8591     -8.0154533      0.027628873    0              81.62739       0.11972403    -50.262284      0              20.820312     -9.6327039      851.88722     -149.49494      0              79.205672      8            
+        40   885.49116     -1958.9126     -1906.123      -4814.6959     -2795.6441      9.1506835      0.13747507     0              70.947963      0.24360514    -57.862673      0              19.076493     -11.141218      873.73898     -159.99394      0              92.434099      11           
+        50   861.1691      -1954.4598     -1903.1202     -1896.8779     -2784.8448      3.8270203      0.1579326      0              79.851903      3.3492208     -78.066129      0              32.629013     -7.9565355      872.81826     -190.98566      0              114.75994      10           
+        60   1167.7861     -1971.8427     -1902.2238     -3482.6559     -2705.8627     -17.121772      0.22749069     0              44.507644      7.8561147     -74.788923      0              16.256476     -4.6046327      835.83036     -188.33691      0              114.19412      10           
+        70   1440.0001     -1989.3024     -1903.4551      23845.322     -2890.7895      31.958913      0.26671723     0              85.758826      3.1803176     -71.002871      0              24.357078     -10.311326      905.8676      -175.38455      0              106.79634      10           
+        80   502.39424     -1930.7541     -1900.8033     -20356.365     -2703.8112     -18.662536      0.11285996     0              99.804396      2.032884      -76.171335      0              19.237003     -6.2786875      826.47433     -166.03121      0              92.539366      9            
+        90   749.08858     -1946.9836     -1902.3258      17798.514     -2863.7575      42.068829      0.24338073     0              96.181699      0.9618465     -69.955421      0              24.615236     -11.582776      903.6881      -190.13852      0              120.69151      11           
+       100   1109.7005     -1968.5871     -1902.431      -4490.1423     -2755.8949     -7.1235131      0.21757701     0              61.80622       7.0827961     -75.645322      0              20.114715     -6.2371564      863.56266     -198.56982      0              122.09964      10.5         
+Loop time of 0.0666879 on 4 procs for 100 steps with 21 atoms
+
+Performance: 129.559 ns/day, 0.185 hours/ns, 1499.522 timesteps/s, 31.490 katom-step/s
+98.0% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.023807   | 0.033573   | 0.04688    |   4.6 | 50.34
+Neigh   | 0.0013829  | 0.001879   | 0.0024761  |   0.9 |  2.82
+Comm    | 0.0015767  | 0.014898   | 0.024673   |   6.9 | 22.34
+Output  | 0.00015887 | 0.00016828 | 0.00018839 |   0.0 |  0.25
+Modify  | 0.015511   | 0.01612    | 0.016628   |   0.3 | 24.17
+Other   |            | 4.966e-05  |            |       |  0.07
+
+Nlocal:           5.25 ave          15 max           0 min
+Histogram: 1 0 2 0 0 0 0 0 0 1
+Nghost:          355.5 ave         432 max         282 min
+Histogram: 1 0 0 0 1 1 0 0 0 1
+Neighs:         298.75 ave         822 max           0 min
+Histogram: 1 0 2 0 0 0 0 0 0 1
+
+Total # of neighbors = 1195
+Ave neighs/atom = 56.904762
+Neighbor list builds = 10
+Dangerous builds not checked
+Total wall time: 0:00:00
diff --git a/examples/reaxff/log.1Feb25.reaxff.tatb-shielded.g++.1 b/examples/reaxff/log.1Feb25.reaxff.tatb-shielded.g++.1
new file mode 100644
index 0000000000..7c6b75b7df
--- /dev/null
+++ b/examples/reaxff/log.1Feb25.reaxff.tatb-shielded.g++.1
@@ -0,0 +1,143 @@
+LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-1172-g920337963b-modified)
+  using 1 OpenMP thread(s) per MPI task
+# ReaxFF potential for TATB system
+
+units           real
+
+atom_style      charge
+read_data       data.tatb
+Reading data file ...
+  triclinic box = (0 0 0) to (13.624 17.114915 15.182639) with tilt (-5.7531563 -6.325466 7.4257288)
+WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:221)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  384 atoms
+  read_data CPU = 0.001 seconds
+
+pair_style      reaxff control.reax_c.tatb
+WARNING: Ignoring inactive control parameter: simulation_name (src/REAXFF/reaxff_control.cpp:99)
+WARNING: Ignoring inactive control parameter: energy_update_freq (src/REAXFF/reaxff_control.cpp:99)
+WARNING: Support for writing native trajectories has been removed after LAMMPS version 8 April 2021 (src/REAXFF/reaxff_control.cpp:114)
+WARNING: Ignoring inactive control parameter: traj_title (src/REAXFF/reaxff_control.cpp:99)
+WARNING: Ignoring inactive control parameter: atom_info (src/REAXFF/reaxff_control.cpp:99)
+WARNING: Ignoring inactive control parameter: atom_forces (src/REAXFF/reaxff_control.cpp:99)
+WARNING: Ignoring inactive control parameter: atom_velocities (src/REAXFF/reaxff_control.cpp:99)
+WARNING: Ignoring inactive control parameter: bond_info (src/REAXFF/reaxff_control.cpp:99)
+WARNING: Ignoring inactive control parameter: angle_info (src/REAXFF/reaxff_control.cpp:99)
+pair_coeff      * * ffield.reax C H O N
+Reading potential file ffield.reax with DATE: 2010-02-19
+
+compute reax all pair reaxff
+
+variable eb      equal c_reax[1]
+variable ea      equal c_reax[2]
+variable elp     equal c_reax[3]
+variable emol    equal c_reax[4]
+variable ev      equal c_reax[5]
+variable epen    equal c_reax[6]
+variable ecoa    equal c_reax[7]
+variable ehb     equal c_reax[8]
+variable et      equal c_reax[9]
+variable eco     equal c_reax[10]
+variable ew      equal c_reax[11]
+variable ep      equal c_reax[12]
+variable efi     equal c_reax[13]
+variable eqeq    equal c_reax[14]
+
+neighbor        2.5 bin
+neigh_modify    delay 0 every 5 check no
+
+fix             1 all nve
+fix             2 all qeq/shielded 1 10.0 1.0e-6 100 reaxff
+fix             4 all reaxff/bonds 5 bonds.reaxff
+variable nqeq   equal f_2
+
+thermo          5
+thermo_style    custom step temp epair etotal press                 v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa                 v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq
+
+timestep        0.0625
+
+#dump           1 all custom 100 dump.reaxff.tatb id type q x y z
+
+#dump           2 all image 5 image.*.jpg type type #               axes yes 0.8 0.02 view 60 -30
+#dump_modify    2 pad 3
+
+#dump           3 all movie 5 movie.mpg type type #               axes yes 0.8 0.02 view 60 -30
+#dump_modify    3 pad 3
+
+fix             3 all reaxff/species 1 5 5 species.tatb
+
+run             25
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Your simulation uses code contributions which should be cited:
+
+- pair reaxff command: doi:10.1016/j.parco.2011.08.005
+
+@Article{Aktulga12,
+ author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama},
+ title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques},
+ journal = {Parallel Computing},
+ year =    2012,
+ volume =  38,
+ number =  {4--5},
+ pages =   {245--259}
+}
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Neighbor list info ...
+  update: every = 5 steps, delay = 0 steps, check = no
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 12.5
+  ghost atom cutoff = 12.5
+  binsize = 6.25, bins = 5 4 3
+  2 neighbor lists, perpetual/occasional/extra = 2 0 0
+  (1) pair reaxff, perpetual
+      attributes: half, newton off, ghost
+      pair build: half/bin/ghost/newtoff
+      stencil: full/ghost/bin/3d
+      bin: standard
+  (2) fix qeq/shielded, perpetual
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 141.8 | 141.8 | 141.8 Mbytes
+   Step          Temp          E_pair         TotEng         Press           v_eb           v_ea          v_elp          v_emol          v_ev          v_epen         v_ecoa         v_ehb           v_et          v_eco           v_ew           v_ep          v_efi          v_eqeq         v_nqeq    
+         0   0             -44760.998     -44760.998      7827.7813     -61120.591      486.4378       4.7236377      0              1574.1033      20.788929     -279.51642     -1556.4696      252.57147     -655.84699      18862.412     -8740.6412      0              6391.0292      31           
+         5   0.61603967    -44761.698     -44760.994      8934.6348     -61118.769      486.81263      4.7234094      0              1573.9241      20.768834     -278.24084     -1557.6713      252.64377     -655.74435      18859.379     -8738.191       0              6388.6671      9            
+        10   2.3525554     -44763.227     -44760.541      12288.592     -61113.174      487.82738      4.7226863      0              1573.411       20.705939     -274.50357     -1560.7569      252.85309     -655.44063      18850.391     -8730.9738      0              6381.7115      10           
+        15   4.9013248     -44766.36      -44760.764      17716.966     -61103.434      489.14722      4.7213644      0              1572.6349      20.593139     -268.56847     -1566.3829      252.95174     -654.96611      18835.777     -8719.2495      0              6370.4158      11           
+        20   7.8294647     -44769.686     -44760.747      25205.601     -61089.006      490.21315      4.7193021      0              1571.7022      20.420943     -260.85565     -1573.7378      253.3539      -654.31623      18816.07      -8703.498       0              6355.2493      10           
+        25   10.697903     -44772.904     -44760.691      34232.795     -61069.308      490.25888      4.7163736      0              1570.7397      20.181347     -251.91377     -1582.3261      253.82253     -653.53184      18791.975     -8684.3636      0              6336.8444      8            
+Loop time of 1.38877 on 1 procs for 25 steps with 384 atoms
+
+Performance: 0.097 ns/day, 246.892 hours/ns, 18.002 timesteps/s, 6.913 katom-step/s
+99.6% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.84541    | 0.84541    | 0.84541    |   0.0 | 60.87
+Neigh   | 0.18596    | 0.18596    | 0.18596    |   0.0 | 13.39
+Comm    | 0.00085484 | 0.00085484 | 0.00085484 |   0.0 |  0.06
+Output  | 0.00015065 | 0.00015065 | 0.00015065 |   0.0 |  0.01
+Modify  | 0.35629    | 0.35629    | 0.35629    |   0.0 | 25.66
+Other   |            | 0.0001081  |            |       |  0.01
+
+Nlocal:            384 ave         384 max         384 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:           7559 ave        7559 max        7559 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:         286828 ave      286828 max      286828 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs:       336304 ave      336304 max      336304 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 336304
+Ave neighs/atom = 875.79167
+Neighbor list builds = 5
+Dangerous builds not checked
+Total wall time: 0:00:01
diff --git a/examples/reaxff/log.1Feb25.reaxff.tatb-shielded.g++.4 b/examples/reaxff/log.1Feb25.reaxff.tatb-shielded.g++.4
new file mode 100644
index 0000000000..6ff000dcb2
--- /dev/null
+++ b/examples/reaxff/log.1Feb25.reaxff.tatb-shielded.g++.4
@@ -0,0 +1,143 @@
+LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-1172-g920337963b-modified)
+  using 1 OpenMP thread(s) per MPI task
+# ReaxFF potential for TATB system
+
+units           real
+
+atom_style      charge
+read_data       data.tatb
+Reading data file ...
+  triclinic box = (0 0 0) to (13.624 17.114915 15.182639) with tilt (-5.7531563 -6.325466 7.4257288)
+WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:221)
+  1 by 2 by 2 MPI processor grid
+  reading atoms ...
+  384 atoms
+  read_data CPU = 0.001 seconds
+
+pair_style      reaxff control.reax_c.tatb
+WARNING: Ignoring inactive control parameter: simulation_name (src/REAXFF/reaxff_control.cpp:99)
+WARNING: Ignoring inactive control parameter: energy_update_freq (src/REAXFF/reaxff_control.cpp:99)
+WARNING: Support for writing native trajectories has been removed after LAMMPS version 8 April 2021 (src/REAXFF/reaxff_control.cpp:114)
+WARNING: Ignoring inactive control parameter: traj_title (src/REAXFF/reaxff_control.cpp:99)
+WARNING: Ignoring inactive control parameter: atom_info (src/REAXFF/reaxff_control.cpp:99)
+WARNING: Ignoring inactive control parameter: atom_forces (src/REAXFF/reaxff_control.cpp:99)
+WARNING: Ignoring inactive control parameter: atom_velocities (src/REAXFF/reaxff_control.cpp:99)
+WARNING: Ignoring inactive control parameter: bond_info (src/REAXFF/reaxff_control.cpp:99)
+WARNING: Ignoring inactive control parameter: angle_info (src/REAXFF/reaxff_control.cpp:99)
+pair_coeff      * * ffield.reax C H O N
+Reading potential file ffield.reax with DATE: 2010-02-19
+
+compute reax all pair reaxff
+
+variable eb      equal c_reax[1]
+variable ea      equal c_reax[2]
+variable elp     equal c_reax[3]
+variable emol    equal c_reax[4]
+variable ev      equal c_reax[5]
+variable epen    equal c_reax[6]
+variable ecoa    equal c_reax[7]
+variable ehb     equal c_reax[8]
+variable et      equal c_reax[9]
+variable eco     equal c_reax[10]
+variable ew      equal c_reax[11]
+variable ep      equal c_reax[12]
+variable efi     equal c_reax[13]
+variable eqeq    equal c_reax[14]
+
+neighbor        2.5 bin
+neigh_modify    delay 0 every 5 check no
+
+fix             1 all nve
+fix             2 all qeq/shielded 1 10.0 1.0e-6 100 reaxff
+fix             4 all reaxff/bonds 5 bonds.reaxff
+variable nqeq   equal f_2
+
+thermo          5
+thermo_style    custom step temp epair etotal press                 v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa                 v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq
+
+timestep        0.0625
+
+#dump           1 all custom 100 dump.reaxff.tatb id type q x y z
+
+#dump           2 all image 5 image.*.jpg type type #               axes yes 0.8 0.02 view 60 -30
+#dump_modify    2 pad 3
+
+#dump           3 all movie 5 movie.mpg type type #               axes yes 0.8 0.02 view 60 -30
+#dump_modify    3 pad 3
+
+fix             3 all reaxff/species 1 5 5 species.tatb
+
+run             25
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Your simulation uses code contributions which should be cited:
+
+- pair reaxff command: doi:10.1016/j.parco.2011.08.005
+
+@Article{Aktulga12,
+ author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama},
+ title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques},
+ journal = {Parallel Computing},
+ year =    2012,
+ volume =  38,
+ number =  {4--5},
+ pages =   {245--259}
+}
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Neighbor list info ...
+  update: every = 5 steps, delay = 0 steps, check = no
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 12.5
+  ghost atom cutoff = 12.5
+  binsize = 6.25, bins = 5 4 3
+  2 neighbor lists, perpetual/occasional/extra = 2 0 0
+  (1) pair reaxff, perpetual
+      attributes: half, newton off, ghost
+      pair build: half/bin/ghost/newtoff
+      stencil: full/ghost/bin/3d
+      bin: standard
+  (2) fix qeq/shielded, perpetual
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 95.02 | 95.02 | 95.02 Mbytes
+   Step          Temp          E_pair         TotEng         Press           v_eb           v_ea          v_elp          v_emol          v_ev          v_epen         v_ecoa         v_ehb           v_et          v_eco           v_ew           v_ep          v_efi          v_eqeq         v_nqeq    
+         0   0             -44760.998     -44760.998      7827.7867     -61120.591      486.4378       4.7236377      0              1574.1033      20.788929     -279.51642     -1556.4696      252.57147     -655.84699      18862.412     -8740.6397      0              6391.0277      31           
+         5   0.61603966    -44761.698     -44760.994      8934.6345     -61118.769      486.81263      4.7234094      0              1573.9241      20.768834     -278.24084     -1557.6713      252.64377     -655.74435      18859.379     -8738.1911      0              6388.6671      9            
+        10   2.3525551     -44763.227     -44760.541      12288.585     -61113.174      487.82738      4.7226863      0              1573.411       20.705939     -274.50357     -1560.7569      252.85309     -655.44063      18850.391     -8730.9762      0              6381.7139      10           
+        15   4.9013353     -44766.36      -44760.764      17716.927     -61103.434      489.14721      4.7213644      0              1572.6349      20.593139     -268.56847     -1566.3829      252.95174     -654.96611      18835.777     -8719.2618      0              6370.428       9            
+        20   7.8294728     -44769.686     -44760.747      25205.533     -61089.006      490.21314      4.719302       0              1571.7022      20.420943     -260.85564     -1573.7378      253.3539      -654.31623      18816.07      -8703.5246      0              6355.2758      9            
+        25   10.697909     -44772.904     -44760.691      34232.903     -61069.308      490.25887      4.7163736      0              1570.7397      20.181346     -251.91376     -1582.3261      253.82253     -653.53184      18791.975     -8684.3314      0              6336.8122      9            
+Loop time of 0.788795 on 4 procs for 25 steps with 384 atoms
+
+Performance: 0.171 ns/day, 140.230 hours/ns, 31.694 timesteps/s, 12.170 katom-step/s
+99.3% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.56139    | 0.56526    | 0.56947    |   0.5 | 71.66
+Neigh   | 0.10336    | 0.10367    | 0.10413    |   0.1 | 13.14
+Comm    | 0.0032435  | 0.0074406  | 0.011341   |   4.5 |  0.94
+Output  | 0.00018108 | 0.0012272  | 0.0015806  |   1.7 |  0.16
+Modify  | 0.11024    | 0.11106    | 0.11251    |   0.3 | 14.08
+Other   |            | 0.0001416  |            |       |  0.02
+
+Nlocal:             96 ave          96 max          96 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+Nghost:           5118 ave        5118 max        5118 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+Neighs:          79754 ave       79754 max       79754 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs:        84076 ave       84076 max       84076 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 336304
+Ave neighs/atom = 875.79167
+Neighbor list builds = 5
+Dangerous builds not checked
+Total wall time: 0:00:00
diff --git a/examples/reaxff/log.1Feb25.reaxff.tatb.g++.1 b/examples/reaxff/log.1Feb25.reaxff.tatb.g++.1
new file mode 100644
index 0000000000..9e94a24e48
--- /dev/null
+++ b/examples/reaxff/log.1Feb25.reaxff.tatb.g++.1
@@ -0,0 +1,159 @@
+LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-1172-g920337963b-modified)
+  using 1 OpenMP thread(s) per MPI task
+# ReaxFF potential for TATB system
+
+units           real
+
+atom_style      charge
+read_data       data.tatb
+Reading data file ...
+  triclinic box = (0 0 0) to (13.624 17.114915 15.182639) with tilt (-5.7531563 -6.325466 7.4257288)
+WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:221)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  384 atoms
+  read_data CPU = 0.001 seconds
+
+pair_style      reaxff control.reax_c.tatb
+WARNING: Ignoring inactive control parameter: simulation_name (src/REAXFF/reaxff_control.cpp:99)
+WARNING: Ignoring inactive control parameter: energy_update_freq (src/REAXFF/reaxff_control.cpp:99)
+WARNING: Support for writing native trajectories has been removed after LAMMPS version 8 April 2021 (src/REAXFF/reaxff_control.cpp:114)
+WARNING: Ignoring inactive control parameter: traj_title (src/REAXFF/reaxff_control.cpp:99)
+WARNING: Ignoring inactive control parameter: atom_info (src/REAXFF/reaxff_control.cpp:99)
+WARNING: Ignoring inactive control parameter: atom_forces (src/REAXFF/reaxff_control.cpp:99)
+WARNING: Ignoring inactive control parameter: atom_velocities (src/REAXFF/reaxff_control.cpp:99)
+WARNING: Ignoring inactive control parameter: bond_info (src/REAXFF/reaxff_control.cpp:99)
+WARNING: Ignoring inactive control parameter: angle_info (src/REAXFF/reaxff_control.cpp:99)
+pair_coeff      * * ffield.reax C H O N
+Reading potential file ffield.reax with DATE: 2010-02-19
+
+compute reax all pair reaxff
+
+variable eb      equal c_reax[1]
+variable ea      equal c_reax[2]
+variable elp     equal c_reax[3]
+variable emol    equal c_reax[4]
+variable ev      equal c_reax[5]
+variable epen    equal c_reax[6]
+variable ecoa    equal c_reax[7]
+variable ehb     equal c_reax[8]
+variable et      equal c_reax[9]
+variable eco     equal c_reax[10]
+variable ew      equal c_reax[11]
+variable ep      equal c_reax[12]
+variable efi     equal c_reax[13]
+variable eqeq    equal c_reax[14]
+
+neighbor        2.5 bin
+neigh_modify    delay 0 every 5 check no
+
+fix             1 all nve
+fix             2 all qeq/reaxff 1 0.0 10.0 1.0e-6 reaxff
+fix             4 all reaxff/bonds 5 bonds.reaxff
+compute         bonds all reaxff/atom bonds yes
+variable nqeq   equal f_2
+
+# dumps out the local bond information
+dump 1 all local 5 bonds_local.reaxff c_bonds[1] c_bonds[2] c_bonds[3]
+
+# dumps out the peratom bond information
+dump 2 all custom 5 bonds_atom.reaxff id type q c_bonds[*]
+
+thermo          5
+thermo_style    custom step temp epair etotal press                 v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa                 v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq
+
+timestep        0.0625
+
+#dump           1 all custom 100 dump.reaxff.tatb id type q x y z
+
+#dump           2 all image 5 image.*.jpg type type #               axes yes 0.8 0.02 view 60 -30
+#dump_modify    2 pad 3
+
+#dump           3 all movie 5 movie.mpg type type #               axes yes 0.8 0.02 view 60 -30
+#dump_modify    3 pad 3
+
+fix             3 all reaxff/species 1 5 5 species.tatb
+
+run             25
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Your simulation uses code contributions which should be cited:
+
+- pair reaxff command: doi:10.1016/j.parco.2011.08.005
+
+@Article{Aktulga12,
+ author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama},
+ title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques},
+ journal = {Parallel Computing},
+ year =    2012,
+ volume =  38,
+ number =  {4--5},
+ pages =   {245--259}
+}
+
+- fix qeq/reaxff command: doi:10.1016/j.parco.2011.08.005
+
+@Article{Aktulga12,
+ author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama},
+ title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques},
+ journal = {Parallel Computing},
+ year =    2012,
+ volume =  38,
+ pages =   {245--259}
+}
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Neighbor list info ...
+  update: every = 5 steps, delay = 0 steps, check = no
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 12.5
+  ghost atom cutoff = 12.5
+  binsize = 6.25, bins = 5 4 3
+  2 neighbor lists, perpetual/occasional/extra = 2 0 0
+  (1) pair reaxff, perpetual
+      attributes: half, newton off, ghost
+      pair build: half/bin/ghost/newtoff
+      stencil: full/ghost/bin/3d
+      bin: standard
+  (2) fix qeq/reaxff, perpetual, copy from (1)
+      attributes: half, newton off
+      pair build: copy
+      stencil: none
+      bin: none
+Per MPI rank memory allocation (min/avg/max) = 148.7 | 148.7 | 148.7 Mbytes
+   Step          Temp          E_pair         TotEng         Press           v_eb           v_ea          v_elp          v_emol          v_ev          v_epen         v_ecoa         v_ehb           v_et          v_eco           v_ew           v_ep          v_efi          v_eqeq         v_nqeq    
+         0   0             -44760.998     -44760.998      7827.7886     -61120.591      486.4378       4.7236377      0              1574.1033      20.788929     -279.51642     -1556.4696      252.57147     -655.84699      18862.412     -8740.6392      0              6391.0272      31.5         
+         5   0.61603945    -44761.698     -44760.994      8934.6263     -61118.769      486.81263      4.7234094      0              1573.9241      20.768834     -278.24084     -1557.6713      252.64377     -655.74435      18859.379     -8738.1931      0              6388.6691      10.5         
+        10   2.3525551     -44763.227     -44760.541      12288.607     -61113.174      487.82738      4.7226863      0              1573.411       20.705939     -274.50358     -1560.7569      252.85309     -655.44063      18850.391     -8730.9689      0              6381.7066      8.5          
+        15   4.9013324     -44766.36      -44760.764      17716.909     -61103.434      489.14721      4.7213644      0              1572.6349      20.593139     -268.56848     -1566.3829      252.95174     -654.96611      18835.777     -8719.2637      0              6370.4299      9            
+        20   7.8294652     -44769.686     -44760.747      25205.631     -61089.006      490.21313      4.719302       0              1571.7022      20.420943     -260.85565     -1573.7378      253.3539      -654.31623      18816.07      -8703.4897      0              6355.241       10           
+        25   10.697902     -44772.904     -44760.691      34232.78      -61069.308      490.25885      4.7163736      0              1570.7397      20.181346     -251.91378     -1582.3261      253.82253     -653.53184      18791.975     -8684.364       0              6336.8448      10           
+Loop time of 1.24712 on 1 procs for 25 steps with 384 atoms
+
+Performance: 0.108 ns/day, 221.710 hours/ns, 20.046 timesteps/s, 7.698 katom-step/s
+99.5% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.87392    | 0.87392    | 0.87392    |   0.0 | 70.07
+Neigh   | 0.1672     | 0.1672     | 0.1672     |   0.0 | 13.41
+Comm    | 0.0010267  | 0.0010267  | 0.0010267  |   0.0 |  0.08
+Output  | 0.0031358  | 0.0031358  | 0.0031358  |   0.0 |  0.25
+Modify  | 0.20171    | 0.20171    | 0.20171    |   0.0 | 16.17
+Other   |            | 0.0001369  |            |       |  0.01
+
+Nlocal:            384 ave         384 max         384 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:           7559 ave        7559 max        7559 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:         286828 ave      286828 max      286828 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 286828
+Ave neighs/atom = 746.94792
+Neighbor list builds = 5
+Dangerous builds not checked
+Total wall time: 0:00:01
diff --git a/examples/reaxff/log.1Feb25.reaxff.tatb.g++.4 b/examples/reaxff/log.1Feb25.reaxff.tatb.g++.4
new file mode 100644
index 0000000000..154d93fb13
--- /dev/null
+++ b/examples/reaxff/log.1Feb25.reaxff.tatb.g++.4
@@ -0,0 +1,159 @@
+LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-1172-g920337963b-modified)
+  using 1 OpenMP thread(s) per MPI task
+# ReaxFF potential for TATB system
+
+units           real
+
+atom_style      charge
+read_data       data.tatb
+Reading data file ...
+  triclinic box = (0 0 0) to (13.624 17.114915 15.182639) with tilt (-5.7531563 -6.325466 7.4257288)
+WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:221)
+  1 by 2 by 2 MPI processor grid
+  reading atoms ...
+  384 atoms
+  read_data CPU = 0.001 seconds
+
+pair_style      reaxff control.reax_c.tatb
+WARNING: Ignoring inactive control parameter: simulation_name (src/REAXFF/reaxff_control.cpp:99)
+WARNING: Ignoring inactive control parameter: energy_update_freq (src/REAXFF/reaxff_control.cpp:99)
+WARNING: Support for writing native trajectories has been removed after LAMMPS version 8 April 2021 (src/REAXFF/reaxff_control.cpp:114)
+WARNING: Ignoring inactive control parameter: traj_title (src/REAXFF/reaxff_control.cpp:99)
+WARNING: Ignoring inactive control parameter: atom_info (src/REAXFF/reaxff_control.cpp:99)
+WARNING: Ignoring inactive control parameter: atom_forces (src/REAXFF/reaxff_control.cpp:99)
+WARNING: Ignoring inactive control parameter: atom_velocities (src/REAXFF/reaxff_control.cpp:99)
+WARNING: Ignoring inactive control parameter: bond_info (src/REAXFF/reaxff_control.cpp:99)
+WARNING: Ignoring inactive control parameter: angle_info (src/REAXFF/reaxff_control.cpp:99)
+pair_coeff      * * ffield.reax C H O N
+Reading potential file ffield.reax with DATE: 2010-02-19
+
+compute reax all pair reaxff
+
+variable eb      equal c_reax[1]
+variable ea      equal c_reax[2]
+variable elp     equal c_reax[3]
+variable emol    equal c_reax[4]
+variable ev      equal c_reax[5]
+variable epen    equal c_reax[6]
+variable ecoa    equal c_reax[7]
+variable ehb     equal c_reax[8]
+variable et      equal c_reax[9]
+variable eco     equal c_reax[10]
+variable ew      equal c_reax[11]
+variable ep      equal c_reax[12]
+variable efi     equal c_reax[13]
+variable eqeq    equal c_reax[14]
+
+neighbor        2.5 bin
+neigh_modify    delay 0 every 5 check no
+
+fix             1 all nve
+fix             2 all qeq/reaxff 1 0.0 10.0 1.0e-6 reaxff
+fix             4 all reaxff/bonds 5 bonds.reaxff
+compute         bonds all reaxff/atom bonds yes
+variable nqeq   equal f_2
+
+# dumps out the local bond information
+dump 1 all local 5 bonds_local.reaxff c_bonds[1] c_bonds[2] c_bonds[3]
+
+# dumps out the peratom bond information
+dump 2 all custom 5 bonds_atom.reaxff id type q c_bonds[*]
+
+thermo          5
+thermo_style    custom step temp epair etotal press                 v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa                 v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq
+
+timestep        0.0625
+
+#dump           1 all custom 100 dump.reaxff.tatb id type q x y z
+
+#dump           2 all image 5 image.*.jpg type type #               axes yes 0.8 0.02 view 60 -30
+#dump_modify    2 pad 3
+
+#dump           3 all movie 5 movie.mpg type type #               axes yes 0.8 0.02 view 60 -30
+#dump_modify    3 pad 3
+
+fix             3 all reaxff/species 1 5 5 species.tatb
+
+run             25
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Your simulation uses code contributions which should be cited:
+
+- pair reaxff command: doi:10.1016/j.parco.2011.08.005
+
+@Article{Aktulga12,
+ author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama},
+ title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques},
+ journal = {Parallel Computing},
+ year =    2012,
+ volume =  38,
+ number =  {4--5},
+ pages =   {245--259}
+}
+
+- fix qeq/reaxff command: doi:10.1016/j.parco.2011.08.005
+
+@Article{Aktulga12,
+ author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama},
+ title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques},
+ journal = {Parallel Computing},
+ year =    2012,
+ volume =  38,
+ pages =   {245--259}
+}
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Neighbor list info ...
+  update: every = 5 steps, delay = 0 steps, check = no
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 12.5
+  ghost atom cutoff = 12.5
+  binsize = 6.25, bins = 5 4 3
+  2 neighbor lists, perpetual/occasional/extra = 2 0 0
+  (1) pair reaxff, perpetual
+      attributes: half, newton off, ghost
+      pair build: half/bin/ghost/newtoff
+      stencil: full/ghost/bin/3d
+      bin: standard
+  (2) fix qeq/reaxff, perpetual, copy from (1)
+      attributes: half, newton off
+      pair build: copy
+      stencil: none
+      bin: none
+Per MPI rank memory allocation (min/avg/max) = 99.8 | 99.8 | 99.8 Mbytes
+   Step          Temp          E_pair         TotEng         Press           v_eb           v_ea          v_elp          v_emol          v_ev          v_epen         v_ecoa         v_ehb           v_et          v_eco           v_ew           v_ep          v_efi          v_eqeq         v_nqeq    
+         0   0             -44760.998     -44760.998      7827.7866     -61120.591      486.4378       4.7236377      0              1574.1033      20.788929     -279.51642     -1556.4696      252.57147     -655.84699      18862.412     -8740.6398      0              6391.0277      31           
+         5   0.61603968    -44761.698     -44760.994      8934.6335     -61118.769      486.81263      4.7234094      0              1573.9241      20.768834     -278.24084     -1557.6713      252.64377     -655.74435      18859.379     -8738.1906      0              6388.6666      8.5          
+        10   2.352554      -44763.227     -44760.541      12288.582     -61113.174      487.82738      4.7226863      0              1573.411       20.705939     -274.50357     -1560.7569      252.85309     -655.44063      18850.391     -8730.9762      0              6381.7139      10           
+        15   4.9013231     -44766.36      -44760.764      17716.979     -61103.434      489.14722      4.7213644      0              1572.6349      20.593139     -268.56847     -1566.3829      252.95174     -654.96611      18835.777     -8719.2473      0              6370.4136      7            
+        20   7.8294566     -44769.686     -44760.747      25205.638     -61089.006      490.21314      4.7193021      0              1571.7022      20.420943     -260.85565     -1573.7378      253.3539      -654.31623      18816.07      -8703.4803      0              6355.2315      8.5          
+        25   10.6979       -44772.904     -44760.691      34232.844     -61069.308      490.25888      4.7163736      0              1570.7397      20.181346     -251.91378     -1582.3261      253.82253     -653.53184      18791.975     -8684.3433      0              6336.8241      9.5          
+Loop time of 0.771261 on 4 procs for 25 steps with 384 atoms
+
+Performance: 0.175 ns/day, 137.113 hours/ns, 32.414 timesteps/s, 12.447 katom-step/s
+99.0% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.56965    | 0.57597    | 0.58104    |   0.5 | 74.68
+Neigh   | 0.097254   | 0.097483   | 0.097832   |   0.1 | 12.64
+Comm    | 0.003347   | 0.0083916  | 0.014749   |   4.5 |  1.09
+Output  | 0.00131    | 0.0022935  | 0.0026708  |   1.2 |  0.30
+Modify  | 0.086284   | 0.086988   | 0.088382   |   0.3 | 11.28
+Other   |            | 0.0001324  |            |       |  0.02
+
+Nlocal:             96 ave          96 max          96 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+Nghost:           5118 ave        5118 max        5118 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+Neighs:          79754 ave       79754 max       79754 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 319016
+Ave neighs/atom = 830.77083
+Neighbor list builds = 5
+Dangerous builds not checked
+Total wall time: 0:00:00
diff --git a/examples/reaxff/log.21Jul21.reaxff.rdx-shielded.g++.1 b/examples/reaxff/log.21Jul21.reaxff.rdx-shielded.g++.1
deleted file mode 100644
index 7a0fcf53b5..0000000000
--- a/examples/reaxff/log.21Jul21.reaxff.rdx-shielded.g++.1
+++ /dev/null
@@ -1,144 +0,0 @@
-LAMMPS (2 Jul 2021)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
-  using 1 OpenMP thread(s) per MPI task
-# ReaxFF potential for RDX system
-
-units           real
-
-atom_style      charge
-read_data       data.rdx
-Reading data file ...
-  orthogonal box = (35.000000 35.000000 35.000000) to (48.000000 48.000000 48.000000)
-  1 by 1 by 1 MPI processor grid
-  reading atoms ...
-  21 atoms
-  read_data CPU = 0.001 seconds
-
-pair_style      reaxff control.reax_c.rdx
-WARNING: Ignoring inactive control parameter: simulation_name (src/REAXFF/reaxff_control.cpp:97)
-WARNING: Ignoring inactive control parameter: energy_update_freq (src/REAXFF/reaxff_control.cpp:97)
-WARNING: Support for writing native trajectories has been removed after LAMMPS version 8 April 2021 (src/REAXFF/reaxff_control.cpp:113)
-WARNING: Ignoring inactive control parameter: traj_title (src/REAXFF/reaxff_control.cpp:97)
-WARNING: Ignoring inactive control parameter: atom_info (src/REAXFF/reaxff_control.cpp:97)
-WARNING: Ignoring inactive control parameter: atom_forces (src/REAXFF/reaxff_control.cpp:97)
-WARNING: Ignoring inactive control parameter: atom_velocities (src/REAXFF/reaxff_control.cpp:97)
-WARNING: Ignoring inactive control parameter: bond_info (src/REAXFF/reaxff_control.cpp:97)
-WARNING: Ignoring inactive control parameter: angle_info (src/REAXFF/reaxff_control.cpp:97)
-pair_coeff      * * ffield.reax C H O N
-Reading potential file ffield.reax with DATE: 2010-02-19
-
-compute reax all pair reaxff
-
-variable eb      equal c_reax[1]
-variable ea      equal c_reax[2]
-variable elp     equal c_reax[3]
-variable emol    equal c_reax[4]
-variable ev      equal c_reax[5]
-variable epen    equal c_reax[6]
-variable ecoa    equal c_reax[7]
-variable ehb     equal c_reax[8]
-variable et      equal c_reax[9]
-variable eco     equal c_reax[10]
-variable ew      equal c_reax[11]
-variable ep      equal c_reax[12]
-variable efi     equal c_reax[13]
-variable eqeq    equal c_reax[14]
-
-neighbor        2.5 bin
-neigh_modify    every 10 delay 0 check no
-
-fix             1 all nve
-fix             2 all qeq/shielded 1 10.0 1.0e-6 100 reaxff
-variable nqeq   equal f_2
-
-thermo          10
-thermo_style    custom step temp epair etotal press                 v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa                 v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq
-
-timestep        1.0
-
-#dump           1 all atom 10 dump.reaxff.rdx
-
-#dump           2 all image 25 image.*.jpg type type #               axes yes 0.8 0.02 view 60 -30
-#dump_modify    2 pad 3
-
-#dump           3 all movie 25 movie.mpg type type #               axes yes 0.8 0.02 view 60 -30
-#dump_modify    3 pad 3
-
-run             100
-
-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
-
-Your simulation uses code contributions which should be cited:
-
-- pair reaxff command:
-
-@Article{Aktulga12,
- author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama},
- title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques},
- journal = {Parallel Computing},
- year =    2012,
- volume =  38,
- pages =   {245--259}
-}
-
-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
-
-Neighbor list info ...
-  update every 10 steps, delay 0 steps, check no
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 12.5
-  ghost atom cutoff = 12.5
-  binsize = 6.25, bins = 3 3 3
-  2 neighbor lists, perpetual/occasional/extra = 2 0 0
-  (1) pair reaxff, perpetual
-      attributes: half, newton off, ghost
-      pair build: half/bin/newtoff/ghost
-      stencil: full/ghost/bin/3d
-      bin: standard
-  (2) fix qeq/shielded, perpetual
-      attributes: full, newton on
-      pair build: full/bin/atomonly
-      stencil: full/bin/3d
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 13.86 | 13.86 | 13.86 Mbytes
-Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq 
-       0            0   -1884.3081   -1884.3081    27186.181   -2958.4712    79.527715   0.31082031            0    98.589783    25.846176  -0.18034154            0    16.709078   -9.1620736    938.43732   -244.79932            0    168.88397           12 
-      10    1288.6114   -1989.6644   -1912.8422   -19456.349   -2734.6769   -15.607218   0.20177961            0    54.629555    3.1252297     -77.7067            0    14.933901    -5.810854    843.92074   -180.43322            0    107.75935            8 
-      20    538.95852   -1942.7037   -1910.5731   -10725.667   -2803.7395    7.9078343  0.077926704            0    81.610044   0.22951937   -57.557105            0    30.331203   -10.178049    878.99016   -159.69263            0    89.316862            7 
-      30    463.09515   -1933.5765   -1905.9685   -33255.499   -2749.8591   -8.0154635   0.02762867            0    81.627413    0.1197239   -50.262272            0     20.82032    -9.632703    851.88721   -149.49497            0    79.205707            8 
-      40    885.49689   -1958.9125   -1906.1226   -4814.6325    -2795.644    9.1505916   0.13747481            0    70.948074   0.24360544   -57.862695            0    19.076518    -11.14121    873.73893    -159.9939            0    92.434061           11 
-      50    861.16008   -1954.4602   -1903.1211    -1896.648   -2784.8451    3.8269988    0.1579331            0    79.851597     3.349208   -78.066133            0    32.628942   -7.9565363     872.8186   -190.98572            0    114.76001           10 
-      60    1167.7831   -1971.8435   -1902.2247    -3482.927   -2705.8639   -17.121541   0.22749081            0    44.507721    7.8559737   -74.789039            0      16.2565   -4.6046718     835.8307   -188.33687            0    114.19412           10 
-      70    1439.9897   -1989.3024   -1903.4557     23845.83   -2890.7894    31.958658   0.26671716            0    85.758318    3.1804201   -71.002959            0     24.35723    -10.31128    905.86819   -175.38505            0    106.79678           10 
-      80    502.39931   -1930.7551    -1900.804   -20356.375   -2703.8109    -18.66274    0.1128617            0     99.80351    2.0329611   -76.171312            0    19.236815   -6.2786426    826.47424   -166.03148            0    92.539616            9 
-      90    749.08601    -1946.984   -1902.3264    17798.716   -2863.7585    42.068606   0.24338046            0    96.181674   0.96183581   -69.955564            0    24.615514   -11.582742    903.68878   -190.13822            0    120.69121           11 
-     100    1109.6946    -1968.588   -1902.4322   -4490.4001    -2755.899   -7.1224954   0.21757676            0    61.805955    7.0825894   -75.645488            0    20.115437   -6.2372635    863.56481   -198.56946            0    122.09935           10 
-Loop time of 0.23792 on 1 procs for 100 steps with 21 atoms
-
-Performance: 36.315 ns/day, 0.661 hours/ns, 420.310 timesteps/s
-99.3% CPU use with 1 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.21046    | 0.21046    | 0.21046    |   0.0 | 88.46
-Neigh   | 0.010947   | 0.010947   | 0.010947   |   0.0 |  4.60
-Comm    | 0.00060345 | 0.00060345 | 0.00060345 |   0.0 |  0.25
-Output  | 0.00071705 | 0.00071705 | 0.00071705 |   0.0 |  0.30
-Modify  | 0.014873   | 0.014873   | 0.014873   |   0.0 |  6.25
-Other   |            | 0.0003213  |            |       |  0.14
-
-Nlocal:        21.0000 ave          21 max          21 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:        546.000 ave         546 max         546 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:        1096.00 ave        1096 max        1096 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-FullNghs:      1306.00 ave        1306 max        1306 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 1306
-Ave neighs/atom = 62.190476
-Neighbor list builds = 10
-Dangerous builds not checked
-Total wall time: 0:00:00
diff --git a/examples/reaxff/log.21Jul21.reaxff.rdx-shielded.g++.4 b/examples/reaxff/log.21Jul21.reaxff.rdx-shielded.g++.4
deleted file mode 100644
index 4840b5fa2b..0000000000
--- a/examples/reaxff/log.21Jul21.reaxff.rdx-shielded.g++.4
+++ /dev/null
@@ -1,144 +0,0 @@
-LAMMPS (2 Jul 2021)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
-  using 1 OpenMP thread(s) per MPI task
-# ReaxFF potential for RDX system
-
-units           real
-
-atom_style      charge
-read_data       data.rdx
-Reading data file ...
-  orthogonal box = (35.000000 35.000000 35.000000) to (48.000000 48.000000 48.000000)
-  1 by 2 by 2 MPI processor grid
-  reading atoms ...
-  21 atoms
-  read_data CPU = 0.003 seconds
-
-pair_style      reaxff control.reax_c.rdx
-WARNING: Ignoring inactive control parameter: simulation_name (src/REAXFF/reaxff_control.cpp:97)
-WARNING: Ignoring inactive control parameter: energy_update_freq (src/REAXFF/reaxff_control.cpp:97)
-WARNING: Support for writing native trajectories has been removed after LAMMPS version 8 April 2021 (src/REAXFF/reaxff_control.cpp:113)
-WARNING: Ignoring inactive control parameter: traj_title (src/REAXFF/reaxff_control.cpp:97)
-WARNING: Ignoring inactive control parameter: atom_info (src/REAXFF/reaxff_control.cpp:97)
-WARNING: Ignoring inactive control parameter: atom_forces (src/REAXFF/reaxff_control.cpp:97)
-WARNING: Ignoring inactive control parameter: atom_velocities (src/REAXFF/reaxff_control.cpp:97)
-WARNING: Ignoring inactive control parameter: bond_info (src/REAXFF/reaxff_control.cpp:97)
-WARNING: Ignoring inactive control parameter: angle_info (src/REAXFF/reaxff_control.cpp:97)
-pair_coeff      * * ffield.reax C H O N
-Reading potential file ffield.reax with DATE: 2010-02-19
-
-compute reax all pair reaxff
-
-variable eb      equal c_reax[1]
-variable ea      equal c_reax[2]
-variable elp     equal c_reax[3]
-variable emol    equal c_reax[4]
-variable ev      equal c_reax[5]
-variable epen    equal c_reax[6]
-variable ecoa    equal c_reax[7]
-variable ehb     equal c_reax[8]
-variable et      equal c_reax[9]
-variable eco     equal c_reax[10]
-variable ew      equal c_reax[11]
-variable ep      equal c_reax[12]
-variable efi     equal c_reax[13]
-variable eqeq    equal c_reax[14]
-
-neighbor        2.5 bin
-neigh_modify    every 10 delay 0 check no
-
-fix             1 all nve
-fix             2 all qeq/shielded 1 10.0 1.0e-6 100 reaxff
-variable nqeq   equal f_2
-
-thermo          10
-thermo_style    custom step temp epair etotal press                 v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa                 v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq
-
-timestep        1.0
-
-#dump           1 all atom 10 dump.reaxff.rdx
-
-#dump           2 all image 25 image.*.jpg type type #               axes yes 0.8 0.02 view 60 -30
-#dump_modify    2 pad 3
-
-#dump           3 all movie 25 movie.mpg type type #               axes yes 0.8 0.02 view 60 -30
-#dump_modify    3 pad 3
-
-run             100
-
-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
-
-Your simulation uses code contributions which should be cited:
-
-- pair reaxff command:
-
-@Article{Aktulga12,
- author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama},
- title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques},
- journal = {Parallel Computing},
- year =    2012,
- volume =  38,
- pages =   {245--259}
-}
-
-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
-
-Neighbor list info ...
-  update every 10 steps, delay 0 steps, check no
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 12.5
-  ghost atom cutoff = 12.5
-  binsize = 6.25, bins = 3 3 3
-  2 neighbor lists, perpetual/occasional/extra = 2 0 0
-  (1) pair reaxff, perpetual
-      attributes: half, newton off, ghost
-      pair build: half/bin/newtoff/ghost
-      stencil: full/ghost/bin/3d
-      bin: standard
-  (2) fix qeq/shielded, perpetual
-      attributes: full, newton on
-      pair build: full/bin/atomonly
-      stencil: full/bin/3d
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 9.856 | 11.02 | 12.23 Mbytes
-Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq 
-       0            0   -1884.3081   -1884.3081    27186.179   -2958.4712    79.527715   0.31082031            0    98.589783    25.846176  -0.18034154            0    16.709078   -9.1620736    938.43732   -244.79963            0    168.88428           12 
-      10    1288.6115   -1989.6644   -1912.8422   -19456.352   -2734.6769   -15.607219   0.20177961            0    54.629556    3.1252291     -77.7067            0    14.933901   -5.8108542    843.92074   -180.43321            0    107.75934            8 
-      20    538.95831   -1942.7037   -1910.5731   -10725.628   -2803.7395    7.9078316  0.077926725            0    81.610046   0.22951948    -57.55711            0    30.331206   -10.178049    878.99011   -159.68964            0    89.313879            6 
-      30    463.09528   -1933.5765   -1905.9685   -33255.523    -2749.859    -8.015479  0.027628772            0    81.627413   0.11972402   -50.262283            0     20.82031   -9.6327014    851.88714   -149.49498            0    79.205717            8 
-      40    885.49492   -1958.9125   -1906.1227   -4814.6646   -2795.6439    9.1506063   0.13747482            0    70.948055    0.2436053   -57.862686            0    19.076515   -11.141211    873.73888   -159.99391            0    92.434067           11 
-      50    861.15982   -1954.4602   -1903.1212   -1896.7209    -2784.845    3.8269674   0.15793308            0    79.851587    3.3492059    -78.06613            0    32.628933   -7.9565341    872.81849    -190.9857            0    114.75999           10 
-      60    1167.7827   -1971.8436   -1902.2248   -3482.8501   -2705.8641   -17.121497   0.22749093            0    44.507698    7.8559911    -74.78902            0    16.256511   -4.6046743    835.83081   -188.33692            0    114.19416           10 
-      70    1439.9904   -1989.3026   -1903.4558     23846.02   -2890.7894     31.95863   0.26671716            0    85.758232    3.1804311   -71.002978            0    24.357223   -10.311272    905.86809   -175.38506            0    106.79678           10 
-      80    502.39774   -1930.7552   -1900.8041    -20356.27   -2703.8119    -18.66246   0.11286127            0    99.803504    2.0329528   -76.171312            0    19.236983    -6.278675    826.47474   -166.03143            0    92.539573            9 
-      90    749.07673    -1946.984   -1902.3269    17798.497   -2863.7581     42.06868   0.24338043            0    96.181508    0.9618341   -69.955454            0    24.615416   -11.582759    903.68853   -190.13817            0    120.69116           11 
-     100    1109.6909   -1968.5881   -1902.4325   -4490.3603   -2755.8994   -7.1223998   0.21757662            0    61.805909    7.0826145   -75.645472            0    20.115466   -6.2372802      863.565   -198.56948            0    122.09938           10 
-Loop time of 0.427646 on 4 procs for 100 steps with 21 atoms
-
-Performance: 20.204 ns/day, 1.188 hours/ns, 233.838 timesteps/s
-88.6% CPU use with 4 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.1373     | 0.20047    | 0.27938    |  11.8 | 46.88
-Neigh   | 0.0067     | 0.009334   | 0.01249    |   2.1 |  2.18
-Comm    | 0.057132   | 0.13685    | 0.19972    |  14.4 | 32.00
-Output  | 0.00078935 | 0.0013884  | 0.0031266  |   2.7 |  0.32
-Modify  | 0.075213   | 0.079164   | 0.082556   |   0.9 | 18.51
-Other   |            | 0.0004359  |            |       |  0.10
-
-Nlocal:        5.25000 ave          15 max           0 min
-Histogram: 1 0 2 0 0 0 0 0 0 1
-Nghost:        355.500 ave         432 max         282 min
-Histogram: 1 0 0 0 1 1 0 0 0 1
-Neighs:        298.750 ave         822 max           0 min
-Histogram: 1 0 2 0 0 0 0 0 0 1
-FullNghs:      326.500 ave         927 max           0 min
-Histogram: 1 0 2 0 0 0 0 0 0 1
-
-Total # of neighbors = 1306
-Ave neighs/atom = 62.190476
-Neighbor list builds = 10
-Dangerous builds not checked
-Total wall time: 0:00:00
diff --git a/examples/reaxff/log.21Jul21.reaxff.rdx.g++.1 b/examples/reaxff/log.21Jul21.reaxff.rdx.g++.1
deleted file mode 100644
index 89e5c606c2..0000000000
--- a/examples/reaxff/log.21Jul21.reaxff.rdx.g++.1
+++ /dev/null
@@ -1,154 +0,0 @@
-LAMMPS (2 Jul 2021)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
-  using 1 OpenMP thread(s) per MPI task
-# ReaxFF potential for RDX system
-
-units           real
-
-atom_style      charge
-read_data       data.rdx
-Reading data file ...
-  orthogonal box = (35.000000 35.000000 35.000000) to (48.000000 48.000000 48.000000)
-  1 by 1 by 1 MPI processor grid
-  reading atoms ...
-  21 atoms
-  read_data CPU = 0.001 seconds
-
-pair_style      reaxff control.reax_c.rdx
-WARNING: Ignoring inactive control parameter: simulation_name (src/REAXFF/reaxff_control.cpp:97)
-WARNING: Ignoring inactive control parameter: energy_update_freq (src/REAXFF/reaxff_control.cpp:97)
-WARNING: Support for writing native trajectories has been removed after LAMMPS version 8 April 2021 (src/REAXFF/reaxff_control.cpp:113)
-WARNING: Ignoring inactive control parameter: traj_title (src/REAXFF/reaxff_control.cpp:97)
-WARNING: Ignoring inactive control parameter: atom_info (src/REAXFF/reaxff_control.cpp:97)
-WARNING: Ignoring inactive control parameter: atom_forces (src/REAXFF/reaxff_control.cpp:97)
-WARNING: Ignoring inactive control parameter: atom_velocities (src/REAXFF/reaxff_control.cpp:97)
-WARNING: Ignoring inactive control parameter: bond_info (src/REAXFF/reaxff_control.cpp:97)
-WARNING: Ignoring inactive control parameter: angle_info (src/REAXFF/reaxff_control.cpp:97)
-pair_coeff      * * ffield.reax C H O N
-Reading potential file ffield.reax with DATE: 2010-02-19
-
-compute reax all pair reaxff
-
-variable eb      equal c_reax[1]
-variable ea      equal c_reax[2]
-variable elp     equal c_reax[3]
-variable emol    equal c_reax[4]
-variable ev      equal c_reax[5]
-variable epen    equal c_reax[6]
-variable ecoa    equal c_reax[7]
-variable ehb     equal c_reax[8]
-variable et      equal c_reax[9]
-variable eco     equal c_reax[10]
-variable ew      equal c_reax[11]
-variable ep      equal c_reax[12]
-variable efi     equal c_reax[13]
-variable eqeq    equal c_reax[14]
-
-neighbor        2.5 bin
-neigh_modify    every 10 delay 0 check no
-
-fix             1 all nve
-fix             2 all qeq/reaxff 1 0.0 10.0 1.0e-6 reaxff
-
-variable nqeq   equal f_2
-
-thermo          10
-thermo_style    custom step temp epair etotal press                 v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa                 v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq
-
-timestep        1.0
-
-#dump           1 all atom 10 dump.reaxff.rdx
-
-#dump           2 all image 25 image.*.jpg type type #               axes yes 0.8 0.02 view 60 -30
-#dump_modify    2 pad 3
-
-#dump           3 all movie 25 movie.mpg type type #               axes yes 0.8 0.02 view 60 -30
-#dump_modify    3 pad 3
-
-run             100
-
-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
-
-Your simulation uses code contributions which should be cited:
-
-- pair reaxff command:
-
-@Article{Aktulga12,
- author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama},
- title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques},
- journal = {Parallel Computing},
- year =    2012,
- volume =  38,
- pages =   {245--259}
-}
-
-- fix qeq/reaxff command:
-
-@Article{Aktulga12,
- author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama},
- title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques},
- journal = {Parallel Computing},
- year =    2012,
- volume =  38,
- pages =   {245--259}
-}
-
-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
-
-Neighbor list info ...
-  update every 10 steps, delay 0 steps, check no
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 12.5
-  ghost atom cutoff = 12.5
-  binsize = 6.25, bins = 3 3 3
-  2 neighbor lists, perpetual/occasional/extra = 2 0 0
-  (1) pair reaxff, perpetual
-      attributes: half, newton off, ghost
-      pair build: half/bin/newtoff/ghost
-      stencil: full/ghost/bin/3d
-      bin: standard
-  (2) fix qeq/reaxff, perpetual, copy from (1)
-      attributes: half, newton off, ghost
-      pair build: copy
-      stencil: none
-      bin: none
-Per MPI rank memory allocation (min/avg/max) = 13.36 | 13.36 | 13.36 Mbytes
-Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq 
-       0            0   -1884.3081   -1884.3081    27186.181   -2958.4712    79.527715   0.31082031            0    98.589783    25.846176  -0.18034154            0    16.709078   -9.1620736    938.43732   -244.79931            0    168.88396         12.5 
-      10    1288.6116   -1989.6644   -1912.8422   -19456.353   -2734.6769   -15.607221    0.2017796            0    54.629557     3.125229     -77.7067            0    14.933901   -5.8108541    843.92073   -180.43321            0    107.75935            8 
-      20    538.95819   -1942.7037   -1910.5731   -10725.639   -2803.7394    7.9078269   0.07792668            0    81.610053   0.22951941   -57.557107            0    30.331207   -10.178049    878.99009   -159.68914            0    89.313379            7 
-      30    463.09535   -1933.5765   -1905.9686   -33255.546    -2749.859   -8.0154745   0.02762893            0    81.627395   0.11972413   -50.262293            0    20.820303   -9.6327015    851.88715   -149.49499            0    79.205727            8 
-      40    885.49171   -1958.9125   -1906.1229   -4814.6856    -2795.644     9.150669   0.13747498            0    70.947982   0.24360485   -57.862663            0    19.076496   -11.141218    873.73893   -159.99393            0    92.434096           11 
-      50    861.16578   -1954.4599   -1903.1205   -1896.7713    -2784.845    3.8270515   0.15793266            0    79.851823    3.3492142    -78.06613            0    32.629016    -7.956541    872.81838   -190.98567            0    114.75995           10 
-      60    1167.7852   -1971.8429    -1902.224   -3482.7305    -2705.863    -17.12171   0.22749077            0    44.507654    7.8560745   -74.788955            0    16.256483   -4.6046431     835.8304   -188.33691            0    114.19413           10 
-      70    1439.9966   -1989.3024   -1903.4553    23845.651   -2890.7895    31.958845   0.26671721            0    85.758695    3.1803544   -71.002903            0    24.357134    -10.31131    905.86775   -175.38471            0    106.79648           10 
-      80    502.39438   -1930.7544   -1900.8035   -20356.316   -2703.8115   -18.662467   0.11286011            0    99.804201    2.0329024   -76.171317            0    19.237028   -6.2786907    826.47451   -166.03125            0    92.539398            9 
-      90    749.08499   -1946.9838   -1902.3262     17798.51   -2863.7576    42.068717    0.2433807            0    96.181613   0.96184887   -69.955448            0    24.615302   -11.582765    903.68818   -190.13843            0    120.69141           11 
-     100    1109.6968   -1968.5874   -1902.4315   -4490.1018   -2755.8965   -7.1231014   0.21757699            0    61.806018    7.0827673   -75.645345            0    20.114997   -6.2371964     863.5635   -198.56976            0    122.09961         10.5 
-Loop time of 0.231802 on 1 procs for 100 steps with 21 atoms
-
-Performance: 37.273 ns/day, 0.644 hours/ns, 431.402 timesteps/s
-99.2% CPU use with 1 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.20857    | 0.20857    | 0.20857    |   0.0 | 89.98
-Neigh   | 0.010489   | 0.010489   | 0.010489   |   0.0 |  4.52
-Comm    | 0.00059632 | 0.00059632 | 0.00059632 |   0.0 |  0.26
-Output  | 0.00067498 | 0.00067498 | 0.00067498 |   0.0 |  0.29
-Modify  | 0.011161   | 0.011161   | 0.011161   |   0.0 |  4.82
-Other   |            | 0.000307   |            |       |  0.13
-
-Nlocal:        21.0000 ave          21 max          21 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:        546.000 ave         546 max         546 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:        1096.00 ave        1096 max        1096 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 1096
-Ave neighs/atom = 52.190476
-Neighbor list builds = 10
-Dangerous builds not checked
-Total wall time: 0:00:00
diff --git a/examples/reaxff/log.21Jul21.reaxff.rdx.g++.4 b/examples/reaxff/log.21Jul21.reaxff.rdx.g++.4
deleted file mode 100644
index 29c36c54f0..0000000000
--- a/examples/reaxff/log.21Jul21.reaxff.rdx.g++.4
+++ /dev/null
@@ -1,154 +0,0 @@
-LAMMPS (2 Jul 2021)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
-  using 1 OpenMP thread(s) per MPI task
-# ReaxFF potential for RDX system
-
-units           real
-
-atom_style      charge
-read_data       data.rdx
-Reading data file ...
-  orthogonal box = (35.000000 35.000000 35.000000) to (48.000000 48.000000 48.000000)
-  1 by 2 by 2 MPI processor grid
-  reading atoms ...
-  21 atoms
-  read_data CPU = 0.001 seconds
-
-pair_style      reaxff control.reax_c.rdx
-WARNING: Ignoring inactive control parameter: simulation_name (src/REAXFF/reaxff_control.cpp:97)
-WARNING: Ignoring inactive control parameter: energy_update_freq (src/REAXFF/reaxff_control.cpp:97)
-WARNING: Support for writing native trajectories has been removed after LAMMPS version 8 April 2021 (src/REAXFF/reaxff_control.cpp:113)
-WARNING: Ignoring inactive control parameter: traj_title (src/REAXFF/reaxff_control.cpp:97)
-WARNING: Ignoring inactive control parameter: atom_info (src/REAXFF/reaxff_control.cpp:97)
-WARNING: Ignoring inactive control parameter: atom_forces (src/REAXFF/reaxff_control.cpp:97)
-WARNING: Ignoring inactive control parameter: atom_velocities (src/REAXFF/reaxff_control.cpp:97)
-WARNING: Ignoring inactive control parameter: bond_info (src/REAXFF/reaxff_control.cpp:97)
-WARNING: Ignoring inactive control parameter: angle_info (src/REAXFF/reaxff_control.cpp:97)
-pair_coeff      * * ffield.reax C H O N
-Reading potential file ffield.reax with DATE: 2010-02-19
-
-compute reax all pair reaxff
-
-variable eb      equal c_reax[1]
-variable ea      equal c_reax[2]
-variable elp     equal c_reax[3]
-variable emol    equal c_reax[4]
-variable ev      equal c_reax[5]
-variable epen    equal c_reax[6]
-variable ecoa    equal c_reax[7]
-variable ehb     equal c_reax[8]
-variable et      equal c_reax[9]
-variable eco     equal c_reax[10]
-variable ew      equal c_reax[11]
-variable ep      equal c_reax[12]
-variable efi     equal c_reax[13]
-variable eqeq    equal c_reax[14]
-
-neighbor        2.5 bin
-neigh_modify    every 10 delay 0 check no
-
-fix             1 all nve
-fix             2 all qeq/reaxff 1 0.0 10.0 1.0e-6 reaxff
-
-variable nqeq   equal f_2
-
-thermo          10
-thermo_style    custom step temp epair etotal press                 v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa                 v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq
-
-timestep        1.0
-
-#dump           1 all atom 10 dump.reaxff.rdx
-
-#dump           2 all image 25 image.*.jpg type type #               axes yes 0.8 0.02 view 60 -30
-#dump_modify    2 pad 3
-
-#dump           3 all movie 25 movie.mpg type type #               axes yes 0.8 0.02 view 60 -30
-#dump_modify    3 pad 3
-
-run             100
-
-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
-
-Your simulation uses code contributions which should be cited:
-
-- pair reaxff command:
-
-@Article{Aktulga12,
- author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama},
- title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques},
- journal = {Parallel Computing},
- year =    2012,
- volume =  38,
- pages =   {245--259}
-}
-
-- fix qeq/reaxff command:
-
-@Article{Aktulga12,
- author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama},
- title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques},
- journal = {Parallel Computing},
- year =    2012,
- volume =  38,
- pages =   {245--259}
-}
-
-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
-
-Neighbor list info ...
-  update every 10 steps, delay 0 steps, check no
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 12.5
-  ghost atom cutoff = 12.5
-  binsize = 6.25, bins = 3 3 3
-  2 neighbor lists, perpetual/occasional/extra = 2 0 0
-  (1) pair reaxff, perpetual
-      attributes: half, newton off, ghost
-      pair build: half/bin/newtoff/ghost
-      stencil: full/ghost/bin/3d
-      bin: standard
-  (2) fix qeq/reaxff, perpetual, copy from (1)
-      attributes: half, newton off, ghost
-      pair build: copy
-      stencil: none
-      bin: none
-Per MPI rank memory allocation (min/avg/max) = 9.353 | 10.52 | 11.73 Mbytes
-Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq 
-       0            0   -1884.3081   -1884.3081     27186.18   -2958.4712    79.527715   0.31082031            0    98.589783    25.846176  -0.18034154            0    16.709078   -9.1620736    938.43732   -244.79953            0    168.88418           12 
-      10    1288.6115   -1989.6644   -1912.8422   -19456.352   -2734.6769   -15.607219   0.20177961            0    54.629556    3.1252292     -77.7067            0    14.933901   -5.8108542    843.92074   -180.43321            0    107.75934            8 
-      20    538.95847   -1942.7037   -1910.5731   -10725.668   -2803.7395    7.9078328  0.077926688            0    81.610045   0.22951933   -57.557103            0    30.331203   -10.178049    878.99015   -159.69262            0    89.316856            7 
-      30    463.09521   -1933.5765   -1905.9685   -33255.503   -2749.8591   -8.0154614  0.027628708            0    81.627408   0.11972393   -50.262275            0    20.820319   -9.6327031    851.88721   -149.49497            0    79.205707            8 
-      40    885.49559   -1958.9126   -1906.1227    -4814.661    -2795.644    9.1506103   0.13747486            0    70.948058   0.24360549   -57.862693            0    19.076514   -11.141211    873.73894    -159.9939            0    92.434063           11 
-      50    861.16222   -1954.4601   -1903.1209   -1896.7328   -2784.8449    3.8269573   0.15793301            0    79.851661    3.3492101   -78.066131            0    32.628939   -7.9565311    872.81847    -190.9857            0    114.75999           10 
-      60    1167.7838   -1971.8434   -1902.2246   -3482.8253   -2705.8639   -17.121553   0.22749078            0    44.507707    7.8560156   -74.789002            0    16.256509   -4.6046674    835.83076   -188.33689            0    114.19413           10 
-      70    1439.9922   -1989.3024   -1903.4556    23845.682   -2890.7894    31.958742   0.26671722            0    85.758402    3.1803955   -71.002937            0    24.357176   -10.311293    905.86805   -175.38494            0    106.79668           10 
-      80    502.39847   -1930.7549   -1900.8038   -20356.357   -2703.8111   -18.662668   0.11286141            0    99.803668    2.0329484    -76.17132            0    19.236866   -6.2786536    826.47435   -166.03145            0    92.539587            9 
-      90     749.0857    -1946.984   -1902.3263    17798.657   -2863.7584    42.068704   0.24338054            0    96.181666   0.96183837   -69.955527            0    24.615445    -11.58275    903.68864   -190.13828            0    120.69127           11 
-     100     1109.695   -1968.5879   -1902.4321   -4490.3441   -2755.8984   -7.1226574   0.21757683            0    61.806014    7.0826278   -75.645456            0    20.115306   -6.2372466    863.56451   -198.56953            0    122.09941         10.5 
-Loop time of 0.371707 on 4 procs for 100 steps with 21 atoms
-
-Performance: 23.244 ns/day, 1.033 hours/ns, 269.029 timesteps/s
-91.8% CPU use with 4 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.13518    | 0.19123    | 0.24947    |   9.7 | 51.45
-Neigh   | 0.0073075  | 0.0096968  | 0.012228   |   1.8 |  2.61
-Comm    | 0.034511   | 0.093329   | 0.14912    |  14.0 | 25.11
-Output  | 0.00081416 | 0.0011345  | 0.0019655  |   1.4 |  0.31
-Modify  | 0.073177   | 0.075449   | 0.078618   |   0.7 | 20.30
-Other   |            | 0.0008711  |            |       |  0.23
-
-Nlocal:        5.25000 ave          15 max           0 min
-Histogram: 1 0 2 0 0 0 0 0 0 1
-Nghost:        355.500 ave         432 max         282 min
-Histogram: 1 0 0 0 1 1 0 0 0 1
-Neighs:        298.750 ave         822 max           0 min
-Histogram: 1 0 2 0 0 0 0 0 0 1
-
-Total # of neighbors = 1195
-Ave neighs/atom = 56.904762
-Neighbor list builds = 10
-Dangerous builds not checked
-Total wall time: 0:00:00
diff --git a/examples/reaxff/log.21Jul21.reaxff.tatb-shielded.g++.1 b/examples/reaxff/log.21Jul21.reaxff.tatb-shielded.g++.1
deleted file mode 100644
index 4c84081d44..0000000000
--- a/examples/reaxff/log.21Jul21.reaxff.tatb-shielded.g++.1
+++ /dev/null
@@ -1,142 +0,0 @@
-LAMMPS (2 Jul 2021)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
-  using 1 OpenMP thread(s) per MPI task
-# ReaxFF potential for TATB system
-
-units           real
-
-atom_style      charge
-read_data       data.tatb
-Reading data file ...
-  triclinic box = (0.0000000 0.0000000 0.0000000) to (13.624000 17.114915 15.182639) with tilt (-5.7531563 -6.3254660 7.4257288)
-  1 by 1 by 1 MPI processor grid
-  reading atoms ...
-  384 atoms
-  read_data CPU = 0.002 seconds
-
-pair_style      reaxff control.reax_c.tatb
-WARNING: Ignoring inactive control parameter: simulation_name (src/REAXFF/reaxff_control.cpp:97)
-WARNING: Ignoring inactive control parameter: energy_update_freq (src/REAXFF/reaxff_control.cpp:97)
-WARNING: Support for writing native trajectories has been removed after LAMMPS version 8 April 2021 (src/REAXFF/reaxff_control.cpp:113)
-WARNING: Ignoring inactive control parameter: traj_title (src/REAXFF/reaxff_control.cpp:97)
-WARNING: Ignoring inactive control parameter: atom_info (src/REAXFF/reaxff_control.cpp:97)
-WARNING: Ignoring inactive control parameter: atom_forces (src/REAXFF/reaxff_control.cpp:97)
-WARNING: Ignoring inactive control parameter: atom_velocities (src/REAXFF/reaxff_control.cpp:97)
-WARNING: Ignoring inactive control parameter: bond_info (src/REAXFF/reaxff_control.cpp:97)
-WARNING: Ignoring inactive control parameter: angle_info (src/REAXFF/reaxff_control.cpp:97)
-pair_coeff      * * ffield.reax C H O N
-Reading potential file ffield.reax with DATE: 2010-02-19
-
-compute reax all pair reaxff
-
-variable eb      equal c_reax[1]
-variable ea      equal c_reax[2]
-variable elp     equal c_reax[3]
-variable emol    equal c_reax[4]
-variable ev      equal c_reax[5]
-variable epen    equal c_reax[6]
-variable ecoa    equal c_reax[7]
-variable ehb     equal c_reax[8]
-variable et      equal c_reax[9]
-variable eco     equal c_reax[10]
-variable ew      equal c_reax[11]
-variable ep      equal c_reax[12]
-variable efi     equal c_reax[13]
-variable eqeq    equal c_reax[14]
-
-neighbor        2.5 bin
-neigh_modify    delay 0 every 5 check no
-
-fix             1 all nve
-fix             2 all qeq/shielded 1 10.0 1.0e-6 100 reaxff
-fix             4 all reaxff/bonds 5 bonds.reaxff
-variable nqeq   equal f_2
-
-thermo          5
-thermo_style    custom step temp epair etotal press                 v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa                 v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq
-
-timestep        0.0625
-
-#dump           1 all custom 100 dump.reaxff.tatb id type q x y z
-
-#dump           2 all image 5 image.*.jpg type type #               axes yes 0.8 0.02 view 60 -30
-#dump_modify    2 pad 3
-
-#dump           3 all movie 5 movie.mpg type type #               axes yes 0.8 0.02 view 60 -30
-#dump_modify    3 pad 3
-
-fix             3 all reaxff/species 1 5 5 species.tatb
-
-run             25
-
-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
-
-Your simulation uses code contributions which should be cited:
-
-- pair reaxff command:
-
-@Article{Aktulga12,
- author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama},
- title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques},
- journal = {Parallel Computing},
- year =    2012,
- volume =  38,
- pages =   {245--259}
-}
-
-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
-
-Neighbor list info ...
-  update every 5 steps, delay 0 steps, check no
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 12.5
-  ghost atom cutoff = 12.5
-  binsize = 6.25, bins = 5 4 3
-  2 neighbor lists, perpetual/occasional/extra = 2 0 0
-  (1) pair reaxff, perpetual
-      attributes: half, newton off, ghost
-      pair build: half/bin/newtoff/ghost
-      stencil: full/ghost/bin/3d
-      bin: standard
-  (2) fix qeq/shielded, perpetual
-      attributes: full, newton on
-      pair build: full/bin/atomonly
-      stencil: full/bin/3d
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 141.3 | 141.3 | 141.3 Mbytes
-Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq 
-       0            0   -44760.998   -44760.998    7827.7874   -61120.591     486.4378    4.7236377            0    1574.1033    20.788929   -279.51642   -1556.4696    252.57147   -655.84699    18862.412   -8740.6395            0    6391.0275           31 
-       5   0.61603968   -44761.698   -44760.994    8934.6339   -61118.769    486.81263    4.7234094            0    1573.9241    20.768834   -278.24084   -1557.6713    252.64377   -655.74435    18859.379   -8738.1905            0    6388.6665            8 
-      10    2.3525543   -44763.227   -44760.541    12288.589   -61113.174    487.82738    4.7226863            0     1573.411    20.705939   -274.50357   -1560.7569    252.85309   -655.44063    18850.391   -8730.9762            0     6381.714           10 
-      15    4.9013256    -44766.36   -44760.764    17716.957   -61103.434    489.14721    4.7213644            0    1572.6349    20.593139   -268.56847   -1566.3829    252.95174   -654.96611    18835.777   -8719.2536            0    6370.4198            9 
-      20    7.8294699   -44769.686   -44760.747    25205.552   -61089.006    490.21314    4.7193021            0    1571.7022    20.420943   -260.85565   -1573.7378     253.3539   -654.31623     18816.07   -8703.5055            0    6355.2567            8 
-      25    10.697916   -44772.904   -44760.691    34232.955   -61069.308    490.25886    4.7163736            0    1570.7397    20.181347   -251.91377   -1582.3261    253.82253   -653.53184    18791.975    -8684.308            0    6336.7889            7 
-Loop time of 3.31728 on 1 procs for 25 steps with 384 atoms
-
-Performance: 0.041 ns/day, 589.738 hours/ns, 7.536 timesteps/s
-99.4% CPU use with 1 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 1.9321     | 1.9321     | 1.9321     |   0.0 | 58.24
-Neigh   | 0.6452     | 0.6452     | 0.6452     |   0.0 | 19.45
-Comm    | 0.0020122  | 0.0020122  | 0.0020122  |   0.0 |  0.06
-Output  | 0.00030173 | 0.00030173 | 0.00030173 |   0.0 |  0.01
-Modify  | 0.73726    | 0.73726    | 0.73726    |   0.0 | 22.22
-Other   |            | 0.0003829  |            |       |  0.01
-
-Nlocal:        384.000 ave         384 max         384 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:        7559.00 ave        7559 max        7559 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:        286828.0 ave      286828 max      286828 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-FullNghs:      336304.0 ave      336304 max      336304 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 336304
-Ave neighs/atom = 875.79167
-Neighbor list builds = 5
-Dangerous builds not checked
-Total wall time: 0:00:03
diff --git a/examples/reaxff/log.21Jul21.reaxff.tatb-shielded.g++.4 b/examples/reaxff/log.21Jul21.reaxff.tatb-shielded.g++.4
deleted file mode 100644
index d4cb8a0190..0000000000
--- a/examples/reaxff/log.21Jul21.reaxff.tatb-shielded.g++.4
+++ /dev/null
@@ -1,142 +0,0 @@
-LAMMPS (2 Jul 2021)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
-  using 1 OpenMP thread(s) per MPI task
-# ReaxFF potential for TATB system
-
-units           real
-
-atom_style      charge
-read_data       data.tatb
-Reading data file ...
-  triclinic box = (0.0000000 0.0000000 0.0000000) to (13.624000 17.114915 15.182639) with tilt (-5.7531563 -6.3254660 7.4257288)
-  1 by 2 by 2 MPI processor grid
-  reading atoms ...
-  384 atoms
-  read_data CPU = 0.004 seconds
-
-pair_style      reaxff control.reax_c.tatb
-WARNING: Ignoring inactive control parameter: simulation_name (src/REAXFF/reaxff_control.cpp:97)
-WARNING: Ignoring inactive control parameter: energy_update_freq (src/REAXFF/reaxff_control.cpp:97)
-WARNING: Support for writing native trajectories has been removed after LAMMPS version 8 April 2021 (src/REAXFF/reaxff_control.cpp:113)
-WARNING: Ignoring inactive control parameter: traj_title (src/REAXFF/reaxff_control.cpp:97)
-WARNING: Ignoring inactive control parameter: atom_info (src/REAXFF/reaxff_control.cpp:97)
-WARNING: Ignoring inactive control parameter: atom_forces (src/REAXFF/reaxff_control.cpp:97)
-WARNING: Ignoring inactive control parameter: atom_velocities (src/REAXFF/reaxff_control.cpp:97)
-WARNING: Ignoring inactive control parameter: bond_info (src/REAXFF/reaxff_control.cpp:97)
-WARNING: Ignoring inactive control parameter: angle_info (src/REAXFF/reaxff_control.cpp:97)
-pair_coeff      * * ffield.reax C H O N
-Reading potential file ffield.reax with DATE: 2010-02-19
-
-compute reax all pair reaxff
-
-variable eb      equal c_reax[1]
-variable ea      equal c_reax[2]
-variable elp     equal c_reax[3]
-variable emol    equal c_reax[4]
-variable ev      equal c_reax[5]
-variable epen    equal c_reax[6]
-variable ecoa    equal c_reax[7]
-variable ehb     equal c_reax[8]
-variable et      equal c_reax[9]
-variable eco     equal c_reax[10]
-variable ew      equal c_reax[11]
-variable ep      equal c_reax[12]
-variable efi     equal c_reax[13]
-variable eqeq    equal c_reax[14]
-
-neighbor        2.5 bin
-neigh_modify    delay 0 every 5 check no
-
-fix             1 all nve
-fix             2 all qeq/shielded 1 10.0 1.0e-6 100 reaxff
-fix             4 all reaxff/bonds 5 bonds.reaxff
-variable nqeq   equal f_2
-
-thermo          5
-thermo_style    custom step temp epair etotal press                 v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa                 v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq
-
-timestep        0.0625
-
-#dump           1 all custom 100 dump.reaxff.tatb id type q x y z
-
-#dump           2 all image 5 image.*.jpg type type #               axes yes 0.8 0.02 view 60 -30
-#dump_modify    2 pad 3
-
-#dump           3 all movie 5 movie.mpg type type #               axes yes 0.8 0.02 view 60 -30
-#dump_modify    3 pad 3
-
-fix             3 all reaxff/species 1 5 5 species.tatb
-
-run             25
-
-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
-
-Your simulation uses code contributions which should be cited:
-
-- pair reaxff command:
-
-@Article{Aktulga12,
- author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama},
- title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques},
- journal = {Parallel Computing},
- year =    2012,
- volume =  38,
- pages =   {245--259}
-}
-
-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
-
-Neighbor list info ...
-  update every 5 steps, delay 0 steps, check no
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 12.5
-  ghost atom cutoff = 12.5
-  binsize = 6.25, bins = 5 4 3
-  2 neighbor lists, perpetual/occasional/extra = 2 0 0
-  (1) pair reaxff, perpetual
-      attributes: half, newton off, ghost
-      pair build: half/bin/newtoff/ghost
-      stencil: full/ghost/bin/3d
-      bin: standard
-  (2) fix qeq/shielded, perpetual
-      attributes: full, newton on
-      pair build: full/bin/atomonly
-      stencil: full/bin/3d
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 94.50 | 94.50 | 94.50 Mbytes
-Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq 
-       0            0   -44760.998   -44760.998    7827.7865   -61120.591     486.4378    4.7236377            0    1574.1033    20.788929   -279.51642   -1556.4696    252.57147   -655.84699    18862.412   -8740.6398            0    6391.0278           31 
-       5   0.61603964   -44761.698   -44760.994    8934.6344   -61118.769    486.81263    4.7234094            0    1573.9241    20.768834   -278.24084   -1557.6713    252.64377   -655.74435    18859.379   -8738.1911            0    6388.6671            9 
-      10    2.3525559   -44763.227   -44760.541    12288.611   -61113.174    487.82738    4.7226863            0     1573.411    20.705939   -274.50357   -1560.7569    252.85309   -655.44063    18850.391   -8730.9712            0    6381.7089           11 
-      15    4.9013319    -44766.36   -44760.764    17716.965   -61103.434    489.14721    4.7213644            0    1572.6349    20.593139   -268.56847   -1566.3829    252.95174   -654.96611    18835.777   -8719.2514            0    6370.4176            9 
-      20    7.8294706   -44769.686   -44760.747    25205.511   -61089.006    490.21313     4.719302            0    1571.7022    20.420943   -260.85565   -1573.7378     253.3539   -654.31623     18816.07   -8703.5196            0    6355.2708            7 
-      25     10.69792   -44772.904   -44760.691    34232.831   -61069.308    490.25885    4.7163736            0    1570.7397    20.181346   -251.91377   -1582.3261    253.82253   -653.53184    18791.975    -8684.353            0    6336.8339           11 
-Loop time of 2.66226 on 4 procs for 25 steps with 384 atoms
-
-Performance: 0.051 ns/day, 473.290 hours/ns, 9.391 timesteps/s
-96.9% CPU use with 4 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 1.7311     | 1.7619     | 1.794      |   2.0 | 66.18
-Neigh   | 0.46483    | 0.46901    | 0.47348    |   0.5 | 17.62
-Comm    | 0.039253   | 0.073989   | 0.10705    |  10.7 |  2.78
-Output  | 0.0012206  | 0.0080282  | 0.010299   |   4.4 |  0.30
-Modify  | 0.34359    | 0.3488     | 0.36264    |   1.4 | 13.10
-Other   |            | 0.0005529  |            |       |  0.02
-
-Nlocal:        96.0000 ave          96 max          96 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:        5118.00 ave        5118 max        5118 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs:        79754.0 ave       79754 max       79754 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-FullNghs:      84076.0 ave       84076 max       84076 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 336304
-Ave neighs/atom = 875.79167
-Neighbor list builds = 5
-Dangerous builds not checked
-Total wall time: 0:00:03
diff --git a/examples/reaxff/log.21Jul21.reaxff.tatb.g++.1 b/examples/reaxff/log.21Jul21.reaxff.tatb.g++.1
deleted file mode 100644
index 2e1c7a5b26..0000000000
--- a/examples/reaxff/log.21Jul21.reaxff.tatb.g++.1
+++ /dev/null
@@ -1,151 +0,0 @@
-LAMMPS (2 Jul 2021)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
-  using 1 OpenMP thread(s) per MPI task
-# ReaxFF potential for TATB system
-
-units           real
-
-atom_style      charge
-read_data       data.tatb
-Reading data file ...
-  triclinic box = (0.0000000 0.0000000 0.0000000) to (13.624000 17.114915 15.182639) with tilt (-5.7531563 -6.3254660 7.4257288)
-  1 by 1 by 1 MPI processor grid
-  reading atoms ...
-  384 atoms
-  read_data CPU = 0.008 seconds
-
-pair_style      reaxff control.reax_c.tatb
-WARNING: Ignoring inactive control parameter: simulation_name (src/REAXFF/reaxff_control.cpp:97)
-WARNING: Ignoring inactive control parameter: energy_update_freq (src/REAXFF/reaxff_control.cpp:97)
-WARNING: Support for writing native trajectories has been removed after LAMMPS version 8 April 2021 (src/REAXFF/reaxff_control.cpp:113)
-WARNING: Ignoring inactive control parameter: traj_title (src/REAXFF/reaxff_control.cpp:97)
-WARNING: Ignoring inactive control parameter: atom_info (src/REAXFF/reaxff_control.cpp:97)
-WARNING: Ignoring inactive control parameter: atom_forces (src/REAXFF/reaxff_control.cpp:97)
-WARNING: Ignoring inactive control parameter: atom_velocities (src/REAXFF/reaxff_control.cpp:97)
-WARNING: Ignoring inactive control parameter: bond_info (src/REAXFF/reaxff_control.cpp:97)
-WARNING: Ignoring inactive control parameter: angle_info (src/REAXFF/reaxff_control.cpp:97)
-pair_coeff      * * ffield.reax C H O N
-Reading potential file ffield.reax with DATE: 2010-02-19
-
-compute reax all pair reaxff
-
-variable eb      equal c_reax[1]
-variable ea      equal c_reax[2]
-variable elp     equal c_reax[3]
-variable emol    equal c_reax[4]
-variable ev      equal c_reax[5]
-variable epen    equal c_reax[6]
-variable ecoa    equal c_reax[7]
-variable ehb     equal c_reax[8]
-variable et      equal c_reax[9]
-variable eco     equal c_reax[10]
-variable ew      equal c_reax[11]
-variable ep      equal c_reax[12]
-variable efi     equal c_reax[13]
-variable eqeq    equal c_reax[14]
-
-neighbor        2.5 bin
-neigh_modify    delay 0 every 5 check no
-
-fix             1 all nve
-fix             2 all qeq/reaxff 1 0.0 10.0 1.0e-6 reaxff
-fix             4 all reaxff/bonds 5 bonds.reaxff
-variable nqeq   equal f_2
-
-thermo          5
-thermo_style    custom step temp epair etotal press                 v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa                 v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq
-
-timestep        0.0625
-
-#dump           1 all custom 100 dump.reaxff.tatb id type q x y z
-
-#dump           2 all image 5 image.*.jpg type type #               axes yes 0.8 0.02 view 60 -30
-#dump_modify    2 pad 3
-
-#dump           3 all movie 5 movie.mpg type type #               axes yes 0.8 0.02 view 60 -30
-#dump_modify    3 pad 3
-
-fix             3 all reaxff/species 1 5 5 species.tatb
-
-run             25
-
-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
-
-Your simulation uses code contributions which should be cited:
-
-- pair reaxff command:
-
-@Article{Aktulga12,
- author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama},
- title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques},
- journal = {Parallel Computing},
- year =    2012,
- volume =  38,
- pages =   {245--259}
-}
-
-- fix qeq/reaxff command:
-
-@Article{Aktulga12,
- author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama},
- title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques},
- journal = {Parallel Computing},
- year =    2012,
- volume =  38,
- pages =   {245--259}
-}
-
-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
-
-Neighbor list info ...
-  update every 5 steps, delay 0 steps, check no
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 12.5
-  ghost atom cutoff = 12.5
-  binsize = 6.25, bins = 5 4 3
-  2 neighbor lists, perpetual/occasional/extra = 2 0 0
-  (1) pair reaxff, perpetual
-      attributes: half, newton off, ghost
-      pair build: half/bin/newtoff/ghost
-      stencil: full/ghost/bin/3d
-      bin: standard
-  (2) fix qeq/reaxff, perpetual, copy from (1)
-      attributes: half, newton off, ghost
-      pair build: copy
-      stencil: none
-      bin: none
-Per MPI rank memory allocation (min/avg/max) = 148.1 | 148.1 | 148.1 Mbytes
-Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq 
-       0            0   -44760.998   -44760.998    7827.7878   -61120.591     486.4378    4.7236377            0    1574.1033    20.788929   -279.51642   -1556.4696    252.57147   -655.84699    18862.412   -8740.6394            0    6391.0274         31.5 
-       5   0.61603968   -44761.698   -44760.994    8934.6346   -61118.769    486.81263    4.7234094            0    1573.9241    20.768834   -278.24084   -1557.6713    252.64377   -655.74435    18859.379   -8738.1911            0    6388.6671            9 
-      10    2.3525552   -44763.227   -44760.541    12288.581   -61113.174    487.82738    4.7226863            0     1573.411    20.705939   -274.50357   -1560.7569    252.85309   -655.44063    18850.391   -8730.9765            0    6381.7142         10.5 
-      15    4.9013309    -44766.36   -44760.764    17716.918   -61103.434    489.14722    4.7213644            0    1572.6349    20.593139   -268.56847   -1566.3829    252.95174   -654.96611    18835.777   -8719.2622            0    6370.4284          9.5 
-      20     7.829469   -44769.686   -44760.747    25205.568   -61089.006    490.21314     4.719302            0    1571.7022    20.420943   -260.85564   -1573.7378     253.3539   -654.31623     18816.07   -8703.5126            0    6355.2639            8 
-      25    10.697899   -44772.904   -44760.691    34232.788   -61069.308    490.25886    4.7163736            0    1570.7397    20.181346   -251.91377   -1582.3261    253.82253   -653.53184    18791.975   -8684.3619            0    6336.8427           11 
-Loop time of 2.91659 on 1 procs for 25 steps with 384 atoms
-
-Performance: 0.046 ns/day, 518.504 hours/ns, 8.572 timesteps/s
-99.6% CPU use with 1 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 1.9139     | 1.9139     | 1.9139     |   0.0 | 65.62
-Neigh   | 0.5948     | 0.5948     | 0.5948     |   0.0 | 20.39
-Comm    | 0.0020205  | 0.0020205  | 0.0020205  |   0.0 |  0.07
-Output  | 0.00031287 | 0.00031287 | 0.00031287 |   0.0 |  0.01
-Modify  | 0.40513    | 0.40513    | 0.40513    |   0.0 | 13.89
-Other   |            | 0.0003856  |            |       |  0.01
-
-Nlocal:        384.000 ave         384 max         384 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:        7559.00 ave        7559 max        7559 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:        286828.0 ave      286828 max      286828 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 286828
-Ave neighs/atom = 746.94792
-Neighbor list builds = 5
-Dangerous builds not checked
-Total wall time: 0:00:03
diff --git a/examples/reaxff/log.21Jul21.reaxff.tatb.g++.4 b/examples/reaxff/log.21Jul21.reaxff.tatb.g++.4
deleted file mode 100644
index 100c2f7ca4..0000000000
--- a/examples/reaxff/log.21Jul21.reaxff.tatb.g++.4
+++ /dev/null
@@ -1,151 +0,0 @@
-LAMMPS (2 Jul 2021)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
-  using 1 OpenMP thread(s) per MPI task
-# ReaxFF potential for TATB system
-
-units           real
-
-atom_style      charge
-read_data       data.tatb
-Reading data file ...
-  triclinic box = (0.0000000 0.0000000 0.0000000) to (13.624000 17.114915 15.182639) with tilt (-5.7531563 -6.3254660 7.4257288)
-  1 by 2 by 2 MPI processor grid
-  reading atoms ...
-  384 atoms
-  read_data CPU = 0.002 seconds
-
-pair_style      reaxff control.reax_c.tatb
-WARNING: Ignoring inactive control parameter: simulation_name (src/REAXFF/reaxff_control.cpp:97)
-WARNING: Ignoring inactive control parameter: energy_update_freq (src/REAXFF/reaxff_control.cpp:97)
-WARNING: Support for writing native trajectories has been removed after LAMMPS version 8 April 2021 (src/REAXFF/reaxff_control.cpp:113)
-WARNING: Ignoring inactive control parameter: traj_title (src/REAXFF/reaxff_control.cpp:97)
-WARNING: Ignoring inactive control parameter: atom_info (src/REAXFF/reaxff_control.cpp:97)
-WARNING: Ignoring inactive control parameter: atom_forces (src/REAXFF/reaxff_control.cpp:97)
-WARNING: Ignoring inactive control parameter: atom_velocities (src/REAXFF/reaxff_control.cpp:97)
-WARNING: Ignoring inactive control parameter: bond_info (src/REAXFF/reaxff_control.cpp:97)
-WARNING: Ignoring inactive control parameter: angle_info (src/REAXFF/reaxff_control.cpp:97)
-pair_coeff      * * ffield.reax C H O N
-Reading potential file ffield.reax with DATE: 2010-02-19
-
-compute reax all pair reaxff
-
-variable eb      equal c_reax[1]
-variable ea      equal c_reax[2]
-variable elp     equal c_reax[3]
-variable emol    equal c_reax[4]
-variable ev      equal c_reax[5]
-variable epen    equal c_reax[6]
-variable ecoa    equal c_reax[7]
-variable ehb     equal c_reax[8]
-variable et      equal c_reax[9]
-variable eco     equal c_reax[10]
-variable ew      equal c_reax[11]
-variable ep      equal c_reax[12]
-variable efi     equal c_reax[13]
-variable eqeq    equal c_reax[14]
-
-neighbor        2.5 bin
-neigh_modify    delay 0 every 5 check no
-
-fix             1 all nve
-fix             2 all qeq/reaxff 1 0.0 10.0 1.0e-6 reaxff
-fix             4 all reaxff/bonds 5 bonds.reaxff
-variable nqeq   equal f_2
-
-thermo          5
-thermo_style    custom step temp epair etotal press                 v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa                 v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq
-
-timestep        0.0625
-
-#dump           1 all custom 100 dump.reaxff.tatb id type q x y z
-
-#dump           2 all image 5 image.*.jpg type type #               axes yes 0.8 0.02 view 60 -30
-#dump_modify    2 pad 3
-
-#dump           3 all movie 5 movie.mpg type type #               axes yes 0.8 0.02 view 60 -30
-#dump_modify    3 pad 3
-
-fix             3 all reaxff/species 1 5 5 species.tatb
-
-run             25
-
-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
-
-Your simulation uses code contributions which should be cited:
-
-- pair reaxff command:
-
-@Article{Aktulga12,
- author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama},
- title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques},
- journal = {Parallel Computing},
- year =    2012,
- volume =  38,
- pages =   {245--259}
-}
-
-- fix qeq/reaxff command:
-
-@Article{Aktulga12,
- author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama},
- title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques},
- journal = {Parallel Computing},
- year =    2012,
- volume =  38,
- pages =   {245--259}
-}
-
-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
-
-Neighbor list info ...
-  update every 5 steps, delay 0 steps, check no
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 12.5
-  ghost atom cutoff = 12.5
-  binsize = 6.25, bins = 5 4 3
-  2 neighbor lists, perpetual/occasional/extra = 2 0 0
-  (1) pair reaxff, perpetual
-      attributes: half, newton off, ghost
-      pair build: half/bin/newtoff/ghost
-      stencil: full/ghost/bin/3d
-      bin: standard
-  (2) fix qeq/reaxff, perpetual, copy from (1)
-      attributes: half, newton off, ghost
-      pair build: copy
-      stencil: none
-      bin: none
-Per MPI rank memory allocation (min/avg/max) = 99.27 | 99.27 | 99.27 Mbytes
-Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq 
-       0            0   -44760.998   -44760.998    7827.7866   -61120.591     486.4378    4.7236377            0    1574.1033    20.788929   -279.51642   -1556.4696    252.57147   -655.84699    18862.412   -8740.6397            0    6391.0277           31 
-       5   0.61603941   -44761.698   -44760.994    8934.6279   -61118.769    486.81263    4.7234094            0    1573.9241    20.768834   -278.24084   -1557.6713    252.64377   -655.74435    18859.379    -8738.193            0    6388.6691           10 
-      10     2.352555   -44763.227   -44760.541     12288.61   -61113.174    487.82738    4.7226863            0     1573.411    20.705939   -274.50358   -1560.7569    252.85309   -655.44063    18850.391   -8730.9686            0    6381.7064            9 
-      15    4.9013339    -44766.36   -44760.764    17716.995   -61103.434    489.14721    4.7213644            0    1572.6349    20.593139   -268.56847   -1566.3829    252.95174   -654.96611    18835.777   -8719.2413            0    6370.4076         10.5 
-      20    7.8294636   -44769.686   -44760.747    25205.611   -61089.006    490.21313     4.719302            0    1571.7022    20.420943   -260.85565   -1573.7378     253.3539   -654.31623     18816.07   -8703.4966            0    6355.2478           10 
-      25      10.6979   -44772.904   -44760.691    34232.798   -61069.308    490.25886    4.7163736            0    1570.7397    20.181346   -251.91378   -1582.3261    253.82253   -653.53184    18791.975   -8684.3574            0    6336.8382         10.5 
-Loop time of 2.53633 on 4 procs for 25 steps with 384 atoms
-
-Performance: 0.053 ns/day, 450.902 hours/ns, 9.857 timesteps/s
-97.8% CPU use with 4 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 1.7343     | 1.7637     | 1.815      |   2.4 | 69.54
-Neigh   | 0.44441    | 0.44869    | 0.45403    |   0.6 | 17.69
-Comm    | 0.025287   | 0.074702   | 0.10592    |  11.9 |  2.95
-Output  | 0.0016916  | 0.0080527  | 0.010178   |   4.1 |  0.32
-Modify  | 0.23126    | 0.24065    | 0.25706    |   2.1 |  9.49
-Other   |            | 0.000566   |            |       |  0.02
-
-Nlocal:        96.0000 ave          96 max          96 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:        5118.00 ave        5118 max        5118 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs:        79754.0 ave       79754 max       79754 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 319016
-Ave neighs/atom = 830.77083
-Neighbor list builds = 5
-Dangerous builds not checked
-Total wall time: 0:00:02
diff --git a/examples/reaxff/water/log.13Oct21.reaxff.water-acks2.g++.4 b/examples/reaxff/water/log.13Oct21.reaxff.water-acks2.g++.4
deleted file mode 100644
index 4124e7f82f..0000000000
--- a/examples/reaxff/water/log.13Oct21.reaxff.water-acks2.g++.4
+++ /dev/null
@@ -1,124 +0,0 @@
-LAMMPS (29 Sep 2021)
-# ACKS2 Water, CITE: Achtyl et al., Nat. Comm., 6 6539 (2015)
-
-boundary        p p p
-units           real
-atom_style      charge
-
-read_data       data.water
-Reading data file ...
-  orthogonal box = (0.0000000 0.0000000 0.0000000) to (31.043046 31.043046 31.043046)
-  1 by 2 by 2 MPI processor grid
-  reading atoms ...
-  3000 atoms
-  read_data CPU = 0.013 seconds
-
-variable        x index 1
-variable        y index 1
-variable        z index 1
-
-replicate       $x $y $z
-replicate       1 $y $z
-replicate       1 1 $z
-replicate       1 1 1
-Replicating atoms ...
-  orthogonal box = (0.0000000 0.0000000 0.0000000) to (31.043046 31.043046 31.043046)
-  1 by 2 by 2 MPI processor grid
-  3000 atoms
-  replicate CPU = 0.002 seconds
-
-pair_style      reaxff NULL safezone 3.0 mincap 150
-pair_coeff      * * acks2_ff.water O H
-Reading potential file acks2_ff.water with DATE: 2021-09-21
-WARNING: Changed valency_val to valency_boc for X (../reaxff_ffield.cpp:296)
-neighbor        0.5 bin
-neigh_modify    every 1 delay 0 check yes
-
-velocity all create 300.0 4928459 rot yes dist gaussian
-
-fix             1 all acks2/reaxff 1 0.0 10.0 1.0e-6 reaxff maxiter 1000
-fix             2 all nvt temp 300 300 50.0
-
-timestep        0.5
-thermo          10
-thermo_style    custom step temp press density vol
-
-run 20
-
-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
-
-Your simulation uses code contributions which should be cited:
-
-- pair reaxff command:
-
-@Article{Aktulga12,
- author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama},
- title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques},
- journal = {Parallel Computing},
- year =    2012,
- volume =  38,
- pages =   {245--259}
-}
-
-- fix acks2/reaxff command:
-
-@Article{O'Hearn2020,
- author = {K. A. O'Hearn, A. Alperen, and H. M. Aktulga},
- title = {Fast Solvers for Charge Distribution Models on Shared Memory Platforms},
- journal = {SIAM J. Sci. Comput.},
- year =    2020,
- volume =  42,
- pages =   {1--22}
-}
-
-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
-
-Neighbor list info ...
-  update every 1 steps, delay 0 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 10.5
-  ghost atom cutoff = 10.5
-  binsize = 5.25, bins = 6 6 6
-  2 neighbor lists, perpetual/occasional/extra = 2 0 0
-  (1) pair reaxff, perpetual
-      attributes: half, newton off, ghost
-      pair build: half/bin/newtoff/ghost
-      stencil: full/ghost/bin/3d
-      bin: standard
-  (2) fix acks2/reaxff, perpetual, copy from (1)
-      attributes: half, newton off, ghost
-      pair build: copy
-      stencil: none
-      bin: none
-Per MPI rank memory allocation (min/avg/max) = 271.9 | 273.6 | 275.1 Mbytes
-Step Temp Press Density Volume 
-       0          300    1572.3807            1    29915.273 
-      10     300.6152    8252.4834            1    29915.273 
-      20    294.73868    2502.5661            1    29915.273 
-Loop time of 11.1133 on 4 procs for 20 steps with 3000 atoms
-
-Performance: 0.078 ns/day, 308.702 hours/ns, 1.800 timesteps/s
-92.7% CPU use with 4 MPI tasks x no OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 4.3609     | 4.7715     | 5.4812     |  19.5 | 42.94
-Neigh   | 0.15797    | 0.17176    | 0.19405    |   3.5 |  1.55
-Comm    | 0.21014    | 0.922      | 1.3353     |  44.6 |  8.30
-Output  | 8.815e-05  | 0.0002     | 0.00030501 |   0.0 |  0.00
-Modify  | 5.2267     | 5.2468     | 5.2584     |   0.5 | 47.21
-Other   |            | 0.001074   |            |       |  0.01
-
-Nlocal:        750.000 ave         760 max         735 min
-Histogram: 1 0 0 0 1 0 0 0 0 2
-Nghost:        6231.50 ave        6255 max        6192 min
-Histogram: 1 0 0 0 0 1 0 0 0 2
-Neighs:        277006.0 ave      280567 max      271394 min
-Histogram: 1 0 0 0 0 1 0 0 0 2
-
-Total # of neighbors = 1108026
-Ave neighs/atom = 369.34200
-Neighbor list builds = 2
-Dangerous builds = 0
-Total wall time: 0:00:12
diff --git a/examples/reaxff/water/log.13Oct21.reaxff.water-qeq-field.g++.1 b/examples/reaxff/water/log.13Oct21.reaxff.water-qeq-field.g++.1
deleted file mode 100644
index 74f49665b9..0000000000
--- a/examples/reaxff/water/log.13Oct21.reaxff.water-qeq-field.g++.1
+++ /dev/null
@@ -1,128 +0,0 @@
-LAMMPS (29 Sep 2021)
-# QEq Water, CITE: Achtyl et al., Nat. Comm., 6 6539 (2015)
-
-boundary        p p s
-units           real
-atom_style      charge
-
-read_data       data.water
-Reading data file ...
-  orthogonal box = (0.0000000 0.0000000 0.0000000) to (31.043046 31.043046 31.043046)
-  1 by 1 by 1 MPI processor grid
-  reading atoms ...
-WARNING: Non-zero imageflag(s) in z direction for non-periodic boundary reset to zero (../atom.cpp:1208)
-WARNING: Non-zero imageflag(s) in z direction for non-periodic boundary reset to zero (../atom.cpp:1208)
-WARNING: Non-zero imageflag(s) in z direction for non-periodic boundary reset to zero (../atom.cpp:1208)
-  3000 atoms
-  read_data CPU = 0.010 seconds
-
-variable        x index 1
-variable        y index 1
-variable        z index 1
-
-replicate       $x $y $z
-replicate       1 $y $z
-replicate       1 1 $z
-replicate       1 1 1
-Replicating atoms ...
-  orthogonal box = (0.0000000 0.0000000 0.0012889577) to (31.043046 31.043046 31.045309)
-  1 by 1 by 1 MPI processor grid
-  3000 atoms
-  replicate CPU = 0.001 seconds
-
-pair_style      reaxff NULL safezone 3.0 mincap 150
-pair_coeff      * * qeq_ff.water O H
-WARNING: Changed valency_val to valency_boc for X (../reaxff_ffield.cpp:296)
-neighbor        0.5 bin
-neigh_modify    every 1 delay 0 check yes
-
-velocity all create 300.0 4928459 rot yes dist gaussian
-
-fix             1 all qeq/reaxff 1 0.0 10.0 1.0e-6 reaxff maxiter 400
-fix             2 all nvt temp 300 300 50.0
-fix		3 all efield 0.0 0.0 1.0
-fix 	        4 all wall/reflect zlo EDGE zhi EDGE
-
-timestep        0.5
-thermo          10
-thermo_style    custom step temp press density vol
-
-run 20
-
-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
-
-Your simulation uses code contributions which should be cited:
-
-- pair reaxff command:
-
-@Article{Aktulga12,
- author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama},
- title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques},
- journal = {Parallel Computing},
- year =    2012,
- volume =  38,
- pages =   {245--259}
-}
-
-- fix qeq/reaxff command:
-
-@Article{Aktulga12,
- author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama},
- title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques},
- journal = {Parallel Computing},
- year =    2012,
- volume =  38,
- pages =   {245--259}
-}
-
-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
-
-Neighbor list info ...
-  update every 1 steps, delay 0 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 10.5
-  ghost atom cutoff = 10.5
-  binsize = 5.25, bins = 6 6 6
-  2 neighbor lists, perpetual/occasional/extra = 2 0 0
-  (1) pair reaxff, perpetual
-      attributes: half, newton off, ghost
-      pair build: half/bin/newtoff/ghost
-      stencil: full/ghost/bin/3d
-      bin: standard
-  (2) fix qeq/reaxff, perpetual, copy from (1)
-      attributes: half, newton off, ghost
-      pair build: copy
-      stencil: none
-      bin: none
-Per MPI rank memory allocation (min/avg/max) = 332.3 | 332.3 | 332.3 Mbytes
-Step Temp Press Density Volume 
-       0          300    25015.837   0.99996859    29916.212 
-      10    348.83356    31131.298   0.99964273    29925.965 
-      20    414.67243    27564.999   0.99979791     29921.32 
-Loop time of 15.4107 on 1 procs for 20 steps with 3000 atoms
-
-Performance: 0.056 ns/day, 428.074 hours/ns, 1.298 timesteps/s
-100.0% CPU use with 1 MPI tasks x no OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 11.413     | 11.413     | 11.413     |   0.0 | 74.06
-Neigh   | 0.57486    | 0.57486    | 0.57486    |   0.0 |  3.73
-Comm    | 0.0019709  | 0.0019709  | 0.0019709  |   0.0 |  0.01
-Output  | 0.00013211 | 0.00013211 | 0.00013211 |   0.0 |  0.00
-Modify  | 3.4192     | 3.4192     | 3.4192     |   0.0 | 22.19
-Other   |            | 0.001104   |            |       |  0.01
-
-Nlocal:        3000.00 ave        3000 max        3000 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:        5439.00 ave        5439 max        5439 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:        786591.0 ave      786591 max      786591 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 786591
-Ave neighs/atom = 262.19700
-Neighbor list builds = 6
-Dangerous builds = 0
-Total wall time: 0:00:16
diff --git a/examples/reaxff/water/log.13Oct21.reaxff.water-qeq-field.g++.4 b/examples/reaxff/water/log.13Oct21.reaxff.water-qeq-field.g++.4
deleted file mode 100644
index 4f56281aaa..0000000000
--- a/examples/reaxff/water/log.13Oct21.reaxff.water-qeq-field.g++.4
+++ /dev/null
@@ -1,128 +0,0 @@
-LAMMPS (29 Sep 2021)
-# QEq Water, CITE: Achtyl et al., Nat. Comm., 6 6539 (2015)
-
-boundary        p p s
-units           real
-atom_style      charge
-
-read_data       data.water
-Reading data file ...
-  orthogonal box = (0.0000000 0.0000000 0.0000000) to (31.043046 31.043046 31.043046)
-  1 by 2 by 2 MPI processor grid
-  reading atoms ...
-WARNING: Non-zero imageflag(s) in z direction for non-periodic boundary reset to zero (../atom.cpp:1208)
-WARNING: Non-zero imageflag(s) in z direction for non-periodic boundary reset to zero (../atom.cpp:1208)
-WARNING: Non-zero imageflag(s) in z direction for non-periodic boundary reset to zero (../atom.cpp:1208)
-  3000 atoms
-  read_data CPU = 0.017 seconds
-
-variable        x index 1
-variable        y index 1
-variable        z index 1
-
-replicate       $x $y $z
-replicate       1 $y $z
-replicate       1 1 $z
-replicate       1 1 1
-Replicating atoms ...
-  orthogonal box = (0.0000000 0.0000000 0.0012889577) to (31.043046 31.043046 31.045309)
-  2 by 1 by 2 MPI processor grid
-  3000 atoms
-  replicate CPU = 0.002 seconds
-
-pair_style      reaxff NULL safezone 3.0 mincap 150
-pair_coeff      * * qeq_ff.water O H
-WARNING: Changed valency_val to valency_boc for X (../reaxff_ffield.cpp:296)
-neighbor        0.5 bin
-neigh_modify    every 1 delay 0 check yes
-
-velocity all create 300.0 4928459 rot yes dist gaussian
-
-fix             1 all qeq/reaxff 1 0.0 10.0 1.0e-6 reaxff maxiter 400
-fix             2 all nvt temp 300 300 50.0
-fix		3 all efield 0.0 0.0 1.0
-fix 	        4 all wall/reflect zlo EDGE zhi EDGE
-
-timestep        0.5
-thermo          10
-thermo_style    custom step temp press density vol
-
-run 20
-
-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
-
-Your simulation uses code contributions which should be cited:
-
-- pair reaxff command:
-
-@Article{Aktulga12,
- author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama},
- title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques},
- journal = {Parallel Computing},
- year =    2012,
- volume =  38,
- pages =   {245--259}
-}
-
-- fix qeq/reaxff command:
-
-@Article{Aktulga12,
- author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama},
- title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques},
- journal = {Parallel Computing},
- year =    2012,
- volume =  38,
- pages =   {245--259}
-}
-
-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
-
-Neighbor list info ...
-  update every 1 steps, delay 0 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 10.5
-  ghost atom cutoff = 10.5
-  binsize = 5.25, bins = 6 6 6
-  2 neighbor lists, perpetual/occasional/extra = 2 0 0
-  (1) pair reaxff, perpetual
-      attributes: half, newton off, ghost
-      pair build: half/bin/newtoff/ghost
-      stencil: full/ghost/bin/3d
-      bin: standard
-  (2) fix qeq/reaxff, perpetual, copy from (1)
-      attributes: half, newton off, ghost
-      pair build: copy
-      stencil: none
-      bin: none
-Per MPI rank memory allocation (min/avg/max) = 188.9 | 189.5 | 190.1 Mbytes
-Step Temp Press Density Volume 
-       0          300    25015.837   0.99996859    29916.212 
-      10    348.83356    31131.298   0.99964273    29925.965 
-      20    414.67243    27564.999   0.99979791     29921.32 
-Loop time of 5.71549 on 4 procs for 20 steps with 3000 atoms
-
-Performance: 0.151 ns/day, 158.764 hours/ns, 3.499 timesteps/s
-94.1% CPU use with 4 MPI tasks x no OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 3.6678     | 3.8126     | 4.1402     |   9.8 | 66.71
-Neigh   | 0.31449    | 0.34639    | 0.38898    |   5.5 |  6.06
-Comm    | 0.032125   | 0.35935    | 0.50408    |  31.9 |  6.29
-Output  | 7.643e-05  | 0.00015959 | 0.00039876 |   0.0 |  0.00
-Modify  | 1.1534     | 1.1959     | 1.2283     |   3.0 | 20.92
-Other   |            | 0.001099   |            |       |  0.02
-
-Nlocal:        750.000 ave         757 max         738 min
-Histogram: 1 0 0 0 0 1 0 0 0 2
-Nghost:        4219.00 ave        4232 max        4198 min
-Histogram: 1 0 0 0 0 1 0 0 1 1
-Neighs:        230549.0 ave      233374 max      225849 min
-Histogram: 1 0 0 0 0 0 1 0 1 1
-
-Total # of neighbors = 922196
-Ave neighs/atom = 307.39867
-Neighbor list builds = 6
-Dangerous builds = 0
-Total wall time: 0:00:06
diff --git a/examples/reaxff/water/log.13Oct21.reaxff.water-qeq.g++.1 b/examples/reaxff/water/log.13Oct21.reaxff.water-qeq.g++.1
deleted file mode 100644
index 9c991e2ff8..0000000000
--- a/examples/reaxff/water/log.13Oct21.reaxff.water-qeq.g++.1
+++ /dev/null
@@ -1,123 +0,0 @@
-LAMMPS (29 Sep 2021)
-# QEq Water, CITE: Achtyl et al., Nat. Comm., 6 6539 (2015)
-
-boundary        p p p
-units           real
-atom_style      charge
-
-read_data       data.water
-Reading data file ...
-  orthogonal box = (0.0000000 0.0000000 0.0000000) to (31.043046 31.043046 31.043046)
-  1 by 1 by 1 MPI processor grid
-  reading atoms ...
-  3000 atoms
-  read_data CPU = 0.010 seconds
-
-variable        x index 1
-variable        y index 1
-variable        z index 1
-
-replicate       $x $y $z
-replicate       1 $y $z
-replicate       1 1 $z
-replicate       1 1 1
-Replicating atoms ...
-  orthogonal box = (0.0000000 0.0000000 0.0000000) to (31.043046 31.043046 31.043046)
-  1 by 1 by 1 MPI processor grid
-  3000 atoms
-  replicate CPU = 0.001 seconds
-
-pair_style      reaxff NULL safezone 3.0 mincap 150
-pair_coeff      * * qeq_ff.water O H
-WARNING: Changed valency_val to valency_boc for X (../reaxff_ffield.cpp:296)
-neighbor        0.5 bin
-neigh_modify    every 1 delay 0 check yes
-
-velocity all create 300.0 4928459 rot yes dist gaussian
-
-fix             1 all qeq/reaxff 1 0.0 10.0 1.0e-6 reaxff maxiter 400
-fix             2 all nvt temp 300 300 50.0
-
-timestep        0.5
-thermo          10
-thermo_style    custom step temp press density vol
-
-run 20
-
-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
-
-Your simulation uses code contributions which should be cited:
-
-- pair reaxff command:
-
-@Article{Aktulga12,
- author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama},
- title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques},
- journal = {Parallel Computing},
- year =    2012,
- volume =  38,
- pages =   {245--259}
-}
-
-- fix qeq/reaxff command:
-
-@Article{Aktulga12,
- author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama},
- title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques},
- journal = {Parallel Computing},
- year =    2012,
- volume =  38,
- pages =   {245--259}
-}
-
-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
-
-Neighbor list info ...
-  update every 1 steps, delay 0 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 10.5
-  ghost atom cutoff = 10.5
-  binsize = 5.25, bins = 6 6 6
-  2 neighbor lists, perpetual/occasional/extra = 2 0 0
-  (1) pair reaxff, perpetual
-      attributes: half, newton off, ghost
-      pair build: half/bin/newtoff/ghost
-      stencil: full/ghost/bin/3d
-      bin: standard
-  (2) fix qeq/reaxff, perpetual, copy from (1)
-      attributes: half, newton off, ghost
-      pair build: copy
-      stencil: none
-      bin: none
-Per MPI rank memory allocation (min/avg/max) = 539.2 | 539.2 | 539.2 Mbytes
-Step Temp Press Density Volume 
-       0          300    780.33989            1    29915.273 
-      10    301.29205    5433.7415            1    29915.273 
-      20    297.90652    1572.6111            1    29915.273 
-Loop time of 17.5765 on 1 procs for 20 steps with 3000 atoms
-
-Performance: 0.049 ns/day, 488.237 hours/ns, 1.138 timesteps/s
-100.0% CPU use with 1 MPI tasks x no OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 13.806     | 13.806     | 13.806     |   0.0 | 78.55
-Neigh   | 0.34211    | 0.34211    | 0.34211    |   0.0 |  1.95
-Comm    | 0.0028155  | 0.0028155  | 0.0028155  |   0.0 |  0.02
-Output  | 0.00012279 | 0.00012279 | 0.00012279 |   0.0 |  0.00
-Modify  | 3.4248     | 3.4248     | 3.4248     |   0.0 | 19.49
-Other   |            | 0.001008   |            |       |  0.01
-
-Nlocal:        3000.00 ave        3000 max        3000 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:        11077.0 ave       11077 max       11077 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:        971826.0 ave      971826 max      971826 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 971826
-Ave neighs/atom = 323.94200
-Neighbor list builds = 2
-Dangerous builds = 0
-Total wall time: 0:00:18
diff --git a/examples/reaxff/water/log.13Oct21.reaxff.water-qeq.g++.4 b/examples/reaxff/water/log.13Oct21.reaxff.water-qeq.g++.4
deleted file mode 100644
index 152842f516..0000000000
--- a/examples/reaxff/water/log.13Oct21.reaxff.water-qeq.g++.4
+++ /dev/null
@@ -1,123 +0,0 @@
-LAMMPS (29 Sep 2021)
-# QEq Water, CITE: Achtyl et al., Nat. Comm., 6 6539 (2015)
-
-boundary        p p p
-units           real
-atom_style      charge
-
-read_data       data.water
-Reading data file ...
-  orthogonal box = (0.0000000 0.0000000 0.0000000) to (31.043046 31.043046 31.043046)
-  1 by 2 by 2 MPI processor grid
-  reading atoms ...
-  3000 atoms
-  read_data CPU = 0.010 seconds
-
-variable        x index 1
-variable        y index 1
-variable        z index 1
-
-replicate       $x $y $z
-replicate       1 $y $z
-replicate       1 1 $z
-replicate       1 1 1
-Replicating atoms ...
-  orthogonal box = (0.0000000 0.0000000 0.0000000) to (31.043046 31.043046 31.043046)
-  1 by 2 by 2 MPI processor grid
-  3000 atoms
-  replicate CPU = 0.001 seconds
-
-pair_style      reaxff NULL safezone 3.0 mincap 150
-pair_coeff      * * qeq_ff.water O H
-WARNING: Changed valency_val to valency_boc for X (../reaxff_ffield.cpp:296)
-neighbor        0.5 bin
-neigh_modify    every 1 delay 0 check yes
-
-velocity all create 300.0 4928459 rot yes dist gaussian
-
-fix             1 all qeq/reaxff 1 0.0 10.0 1.0e-6 reaxff maxiter 400
-fix             2 all nvt temp 300 300 50.0
-
-timestep        0.5
-thermo          10
-thermo_style    custom step temp press density vol
-
-run 20
-
-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
-
-Your simulation uses code contributions which should be cited:
-
-- pair reaxff command:
-
-@Article{Aktulga12,
- author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama},
- title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques},
- journal = {Parallel Computing},
- year =    2012,
- volume =  38,
- pages =   {245--259}
-}
-
-- fix qeq/reaxff command:
-
-@Article{Aktulga12,
- author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama},
- title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques},
- journal = {Parallel Computing},
- year =    2012,
- volume =  38,
- pages =   {245--259}
-}
-
-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
-
-Neighbor list info ...
-  update every 1 steps, delay 0 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 10.5
-  ghost atom cutoff = 10.5
-  binsize = 5.25, bins = 6 6 6
-  2 neighbor lists, perpetual/occasional/extra = 2 0 0
-  (1) pair reaxff, perpetual
-      attributes: half, newton off, ghost
-      pair build: half/bin/newtoff/ghost
-      stencil: full/ghost/bin/3d
-      bin: standard
-  (2) fix qeq/reaxff, perpetual, copy from (1)
-      attributes: half, newton off, ghost
-      pair build: copy
-      stencil: none
-      bin: none
-Per MPI rank memory allocation (min/avg/max) = 260.5 | 262.2 | 263.6 Mbytes
-Step Temp Press Density Volume 
-       0          300    780.34006            1    29915.273 
-      10    301.29205    5433.7414            1    29915.273 
-      20    297.90652    1572.6111            1    29915.273 
-Loop time of 6.79573 on 4 procs for 20 steps with 3000 atoms
-
-Performance: 0.127 ns/day, 188.770 hours/ns, 2.943 timesteps/s
-93.0% CPU use with 4 MPI tasks x no OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 4.4827     | 4.6649     | 4.866      |   6.6 | 68.64
-Neigh   | 0.16329    | 0.17253    | 0.18074    |   1.6 |  2.54
-Comm    | 0.44871    | 0.64804    | 0.82827    |  17.5 |  9.54
-Output  | 9.9269e-05 | 0.00013061 | 0.00022048 |   0.0 |  0.00
-Modify  | 1.3028     | 1.3091     | 1.3201     |   0.6 | 19.26
-Other   |            | 0.001043   |            |       |  0.02
-
-Nlocal:        750.000 ave         759 max         735 min
-Histogram: 1 0 0 0 0 1 0 0 0 2
-Nghost:        6230.50 ave        6256 max        6190 min
-Histogram: 1 0 0 0 0 1 0 0 1 1
-Neighs:        277008.0 ave      280943 max      271394 min
-Histogram: 1 0 0 0 0 1 0 0 1 1
-
-Total # of neighbors = 1108032
-Ave neighs/atom = 369.34400
-Neighbor list builds = 2
-Dangerous builds = 0
-Total wall time: 0:00:07
diff --git a/examples/reaxff/water/log.13Oct21.reaxff.water-acks2-field.g++.1 b/examples/reaxff/water/log.1Feb25.water.acks2.field.g++.1
similarity index 52%
rename from examples/reaxff/water/log.13Oct21.reaxff.water-acks2-field.g++.1
rename to examples/reaxff/water/log.1Feb25.water.acks2.field.g++.1
index fe4cfdbfd9..381ca93bf4 100644
--- a/examples/reaxff/water/log.13Oct21.reaxff.water-acks2-field.g++.1
+++ b/examples/reaxff/water/log.1Feb25.water.acks2.field.g++.1
@@ -1,4 +1,5 @@
-LAMMPS (29 Sep 2021)
+LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-1172-g920337963b-modified)
+  using 1 OpenMP thread(s) per MPI task
 # ACKS2 Water, CITE: Achtyl et al., Nat. Comm., 6 6539 (2015)
 
 boundary        p p s
@@ -7,14 +8,12 @@ atom_style      charge
 
 read_data       data.water
 Reading data file ...
-  orthogonal box = (0.0000000 0.0000000 0.0000000) to (31.043046 31.043046 31.043046)
+  orthogonal box = (0 0 0) to (31.043046 31.043046 31.043046)
   1 by 1 by 1 MPI processor grid
   reading atoms ...
-WARNING: Non-zero imageflag(s) in z direction for non-periodic boundary reset to zero (../atom.cpp:1208)
-WARNING: Non-zero imageflag(s) in z direction for non-periodic boundary reset to zero (../atom.cpp:1208)
-WARNING: Non-zero imageflag(s) in z direction for non-periodic boundary reset to zero (../atom.cpp:1208)
+WARNING: Non-zero imageflag(s) in z direction for non-periodic boundary reset to zero (src/read_data.cpp:1548)
   3000 atoms
-  read_data CPU = 0.010 seconds
+  read_data CPU = 0.008 seconds
 
 variable        x index 1
 variable        y index 1
@@ -24,8 +23,8 @@ replicate       $x $y $z
 replicate       1 $y $z
 replicate       1 1 $z
 replicate       1 1 1
-Replicating atoms ...
-  orthogonal box = (0.0000000 0.0000000 0.0012889577) to (31.043046 31.043046 31.045309)
+Replication is creating a 1x1x1 = 1 times larger system...
+  orthogonal box = (0 0 0.0012889577) to (31.043046 31.043046 31.045309)
   1 by 1 by 1 MPI processor grid
   3000 atoms
   replicate CPU = 0.001 seconds
@@ -33,7 +32,7 @@ Replicating atoms ...
 pair_style      reaxff NULL safezone 3.0 mincap 150
 pair_coeff      * * acks2_ff.water O H
 Reading potential file acks2_ff.water with DATE: 2021-09-21
-WARNING: Changed valency_val to valency_boc for X (../reaxff_ffield.cpp:296)
+WARNING: Changed valency_val to valency_boc for X (src/REAXFF/reaxff_ffield.cpp:294)
 neighbor        0.5 bin
 neigh_modify    every 1 delay 0 check yes
 
@@ -42,7 +41,7 @@ velocity all create 300.0 4928459 rot yes dist gaussian
 fix             1 all acks2/reaxff 1 0.0 10.0 1.0e-6 reaxff maxiter 1000
 fix             2 all nvt temp 300 300 50.0
 fix             3 all efield 0.0 0.0 1.0
-fix 	        4 all wall/reflect zlo EDGE zhi EDGE
+fix             4 all wall/reflect zlo EDGE zhi EDGE
 
 timestep        0.5
 thermo          10
@@ -54,32 +53,34 @@ CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
 
 Your simulation uses code contributions which should be cited:
 
-- pair reaxff command:
+- pair reaxff command: doi:10.1016/j.parco.2011.08.005
 
 @Article{Aktulga12,
- author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama},
- title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques},
+ author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama},
+ title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques},
  journal = {Parallel Computing},
  year =    2012,
  volume =  38,
+ number =  {4--5},
  pages =   {245--259}
 }
 
-- fix acks2/reaxff command:
+- fix acks2/reaxff command: doi:10.1137/18M1224684
 
 @Article{O'Hearn2020,
- author = {K. A. O'Hearn, A. Alperen, and H. M. Aktulga},
+ author = {K. A. {O'Hearn} and A. Alperen and H. M. Aktulga},
  title = {Fast Solvers for Charge Distribution Models on Shared Memory Platforms},
- journal = {SIAM J. Sci. Comput.},
+ journal = {SIAM J.\ Sci.\ Comput.},
  year =    2020,
  volume =  42,
+ number =  1,
  pages =   {1--22}
 }
 
 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
 
 Neighbor list info ...
-  update every 1 steps, delay 0 steps, check yes
+  update: every = 1 steps, delay = 0 steps, check = yes
   max neighbors/atom: 2000, page size: 100000
   master list distance cutoff = 10.5
   ghost atom cutoff = 10.5
@@ -87,43 +88,43 @@ Neighbor list info ...
   2 neighbor lists, perpetual/occasional/extra = 2 0 0
   (1) pair reaxff, perpetual
       attributes: half, newton off, ghost
-      pair build: half/bin/newtoff/ghost
+      pair build: half/bin/ghost/newtoff
       stencil: full/ghost/bin/3d
       bin: standard
   (2) fix acks2/reaxff, perpetual, copy from (1)
-      attributes: half, newton off, ghost
+      attributes: half, newton off
       pair build: copy
       stencil: none
       bin: none
 Per MPI rank memory allocation (min/avg/max) = 361.2 | 361.2 | 361.2 Mbytes
-Step Temp Press Density Volume 
-       0          300   -20762.954   0.99996859    29916.212 
-      10    396.27588   -18423.747    1.0000143    29914.844 
-      20    518.59361   -10010.691    1.0000209    29914.647 
-Loop time of 29.8896 on 1 procs for 20 steps with 3000 atoms
+   Step          Temp          Press         Density         Volume    
+         0   300           -20760.354      0.99996859     29916.212    
+        10   396.27605     -18422.111      1.0000144      29914.843    
+        20   518.59317     -10012.424      1.0000209      29914.649    
+Loop time of 10.4397 on 1 procs for 20 steps with 3000 atoms
 
-Performance: 0.029 ns/day, 830.268 hours/ns, 0.669 timesteps/s
-100.0% CPU use with 1 MPI tasks x no OpenMP threads
+Performance: 0.083 ns/day, 289.992 hours/ns, 1.916 timesteps/s, 5.747 katom-step/s
+99.6% CPU use with 1 MPI tasks x 1 OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 11.611     | 11.611     | 11.611     |   0.0 | 38.85
-Neigh   | 0.6729     | 0.6729     | 0.6729     |   0.0 |  2.25
-Comm    | 0.0020791  | 0.0020791  | 0.0020791  |   0.0 |  0.01
-Output  | 0.00015777 | 0.00015777 | 0.00015777 |   0.0 |  0.00
-Modify  | 17.602     | 17.602     | 17.602     |   0.0 | 58.89
-Other   |            | 0.001149   |            |       |  0.00
+Pair    | 1.9062     | 1.9062     | 1.9062     |   0.0 | 18.26
+Neigh   | 0.16536    | 0.16536    | 0.16536    |   0.0 |  1.58
+Comm    | 0.00083949 | 0.00083949 | 0.00083949 |   0.0 |  0.01
+Output  | 7.5785e-05 | 7.5785e-05 | 7.5785e-05 |   0.0 |  0.00
+Modify  | 8.3669     | 8.3669     | 8.3669     |   0.0 | 80.14
+Other   |            | 0.0003943  |            |       |  0.00
 
-Nlocal:        3000.00 ave        3000 max        3000 min
+Nlocal:           3000 ave        3000 max        3000 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:        5438.00 ave        5438 max        5438 min
+Nghost:           5438 ave        5438 max        5438 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:        787357.0 ave      787357 max      787357 min
+Neighs:         787355 ave      787355 max      787355 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
 
-Total # of neighbors = 787357
-Ave neighs/atom = 262.45233
+Total # of neighbors = 787355
+Ave neighs/atom = 262.45167
 Neighbor list builds = 7
 Dangerous builds = 0
-Total wall time: 0:00:32
+Total wall time: 0:00:11
diff --git a/examples/reaxff/water/log.13Oct21.reaxff.water-acks2-field.g++.4 b/examples/reaxff/water/log.1Feb25.water.acks2.field.g++.4
similarity index 53%
rename from examples/reaxff/water/log.13Oct21.reaxff.water-acks2-field.g++.4
rename to examples/reaxff/water/log.1Feb25.water.acks2.field.g++.4
index f69b274c02..b5c0e50e5a 100644
--- a/examples/reaxff/water/log.13Oct21.reaxff.water-acks2-field.g++.4
+++ b/examples/reaxff/water/log.1Feb25.water.acks2.field.g++.4
@@ -1,4 +1,5 @@
-LAMMPS (29 Sep 2021)
+LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-1172-g920337963b-modified)
+  using 1 OpenMP thread(s) per MPI task
 # ACKS2 Water, CITE: Achtyl et al., Nat. Comm., 6 6539 (2015)
 
 boundary        p p s
@@ -7,14 +8,12 @@ atom_style      charge
 
 read_data       data.water
 Reading data file ...
-  orthogonal box = (0.0000000 0.0000000 0.0000000) to (31.043046 31.043046 31.043046)
+  orthogonal box = (0 0 0) to (31.043046 31.043046 31.043046)
   1 by 2 by 2 MPI processor grid
   reading atoms ...
-WARNING: Non-zero imageflag(s) in z direction for non-periodic boundary reset to zero (../atom.cpp:1208)
-WARNING: Non-zero imageflag(s) in z direction for non-periodic boundary reset to zero (../atom.cpp:1208)
-WARNING: Non-zero imageflag(s) in z direction for non-periodic boundary reset to zero (../atom.cpp:1208)
+WARNING: Non-zero imageflag(s) in z direction for non-periodic boundary reset to zero (src/read_data.cpp:1548)
   3000 atoms
-  read_data CPU = 0.011 seconds
+  read_data CPU = 0.009 seconds
 
 variable        x index 1
 variable        y index 1
@@ -24,8 +23,8 @@ replicate       $x $y $z
 replicate       1 $y $z
 replicate       1 1 $z
 replicate       1 1 1
-Replicating atoms ...
-  orthogonal box = (0.0000000 0.0000000 0.0012889577) to (31.043046 31.043046 31.045309)
+Replication is creating a 1x1x1 = 1 times larger system...
+  orthogonal box = (0 0 0.0012889577) to (31.043046 31.043046 31.045309)
   2 by 1 by 2 MPI processor grid
   3000 atoms
   replicate CPU = 0.001 seconds
@@ -33,7 +32,7 @@ Replicating atoms ...
 pair_style      reaxff NULL safezone 3.0 mincap 150
 pair_coeff      * * acks2_ff.water O H
 Reading potential file acks2_ff.water with DATE: 2021-09-21
-WARNING: Changed valency_val to valency_boc for X (../reaxff_ffield.cpp:296)
+WARNING: Changed valency_val to valency_boc for X (src/REAXFF/reaxff_ffield.cpp:294)
 neighbor        0.5 bin
 neigh_modify    every 1 delay 0 check yes
 
@@ -42,7 +41,7 @@ velocity all create 300.0 4928459 rot yes dist gaussian
 fix             1 all acks2/reaxff 1 0.0 10.0 1.0e-6 reaxff maxiter 1000
 fix             2 all nvt temp 300 300 50.0
 fix             3 all efield 0.0 0.0 1.0
-fix 	        4 all wall/reflect zlo EDGE zhi EDGE
+fix             4 all wall/reflect zlo EDGE zhi EDGE
 
 timestep        0.5
 thermo          10
@@ -54,32 +53,34 @@ CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
 
 Your simulation uses code contributions which should be cited:
 
-- pair reaxff command:
+- pair reaxff command: doi:10.1016/j.parco.2011.08.005
 
 @Article{Aktulga12,
- author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama},
- title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques},
+ author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama},
+ title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques},
  journal = {Parallel Computing},
  year =    2012,
  volume =  38,
+ number =  {4--5},
  pages =   {245--259}
 }
 
-- fix acks2/reaxff command:
+- fix acks2/reaxff command: doi:10.1137/18M1224684
 
 @Article{O'Hearn2020,
- author = {K. A. O'Hearn, A. Alperen, and H. M. Aktulga},
+ author = {K. A. {O'Hearn} and A. Alperen and H. M. Aktulga},
  title = {Fast Solvers for Charge Distribution Models on Shared Memory Platforms},
- journal = {SIAM J. Sci. Comput.},
+ journal = {SIAM J.\ Sci.\ Comput.},
  year =    2020,
  volume =  42,
+ number =  1,
  pages =   {1--22}
 }
 
 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
 
 Neighbor list info ...
-  update every 1 steps, delay 0 steps, check yes
+  update: every = 1 steps, delay = 0 steps, check = yes
   max neighbors/atom: 2000, page size: 100000
   master list distance cutoff = 10.5
   ghost atom cutoff = 10.5
@@ -87,43 +88,43 @@ Neighbor list info ...
   2 neighbor lists, perpetual/occasional/extra = 2 0 0
   (1) pair reaxff, perpetual
       attributes: half, newton off, ghost
-      pair build: half/bin/newtoff/ghost
+      pair build: half/bin/ghost/newtoff
       stencil: full/ghost/bin/3d
       bin: standard
   (2) fix acks2/reaxff, perpetual, copy from (1)
-      attributes: half, newton off, ghost
+      attributes: half, newton off
       pair build: copy
       stencil: none
       bin: none
 Per MPI rank memory allocation (min/avg/max) = 198.5 | 199.3 | 199.9 Mbytes
-Step Temp Press Density Volume 
-       0          300   -20761.724   0.99996859    29916.212 
-      10    396.27588   -18420.441    1.0000144    29914.843 
-      20    518.59146   -10012.622    1.0000207    29914.652 
-Loop time of 11.3556 on 4 procs for 20 steps with 3000 atoms
+   Step          Temp          Press         Density         Volume    
+         0   300           -20760.178      0.99996859     29916.212    
+        10   396.27472     -18425.294      1.0000143      29914.845    
+        20   518.59015     -10012.352      1.0000209      29914.647    
+Loop time of 3.14386 on 4 procs for 20 steps with 3000 atoms
 
-Performance: 0.076 ns/day, 315.433 hours/ns, 1.761 timesteps/s
-94.3% CPU use with 4 MPI tasks x no OpenMP threads
+Performance: 0.275 ns/day, 87.329 hours/ns, 6.362 timesteps/s, 19.085 katom-step/s
+99.2% CPU use with 4 MPI tasks x 1 OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 3.7511     | 3.8123     | 3.9245     |   3.4 | 33.57
-Neigh   | 0.36492    | 0.3767     | 0.39023    |   1.5 |  3.32
-Comm    | 0.12022    | 0.23202    | 0.29307    |  13.8 |  2.04
-Output  | 8.0451e-05 | 0.00017452 | 0.00045489 |   0.0 |  0.00
-Modify  | 6.9172     | 6.9312     | 6.9431     |   0.4 | 61.04
-Other   |            | 0.003189   |            |       |  0.03
+Pair    | 0.66121    | 0.66884    | 0.68146    |   1.0 | 21.27
+Neigh   | 0.095801   | 0.09707    | 0.098006   |   0.3 |  3.09
+Comm    | 0.0018538  | 0.014557   | 0.022268   |   6.8 |  0.46
+Output  | 3.5758e-05 | 4.0192e-05 | 5.2801e-05 |   0.0 |  0.00
+Modify  | 2.3621     | 2.3631     | 2.3644     |   0.1 | 75.17
+Other   |            | 0.0002583  |            |       |  0.01
 
-Nlocal:        750.000 ave         758 max         737 min
+Nlocal:            750 ave         758 max         737 min
 Histogram: 1 0 0 0 0 0 1 0 1 1
-Nghost:        4219.50 ave        4233 max        4198 min
+Nghost:         4219.5 ave        4233 max        4198 min
 Histogram: 1 0 0 0 1 0 0 0 0 2
-Neighs:        230733.0 ave      233431 max      225531 min
+Neighs:         230733 ave      233430 max      225532 min
 Histogram: 1 0 0 0 0 0 0 0 2 1
 
 Total # of neighbors = 922931
 Ave neighs/atom = 307.64367
 Neighbor list builds = 7
 Dangerous builds = 0
-Total wall time: 0:00:12
+Total wall time: 0:00:03
diff --git a/examples/reaxff/water/log.13Oct21.reaxff.water-acks2.g++.1 b/examples/reaxff/water/log.1Feb25.water.acks2.g++.1
similarity index 53%
rename from examples/reaxff/water/log.13Oct21.reaxff.water-acks2.g++.1
rename to examples/reaxff/water/log.1Feb25.water.acks2.g++.1
index 4bf0a5b789..30426350e3 100644
--- a/examples/reaxff/water/log.13Oct21.reaxff.water-acks2.g++.1
+++ b/examples/reaxff/water/log.1Feb25.water.acks2.g++.1
@@ -1,4 +1,5 @@
-LAMMPS (29 Sep 2021)
+LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-1172-g920337963b-modified)
+  using 1 OpenMP thread(s) per MPI task
 # ACKS2 Water, CITE: Achtyl et al., Nat. Comm., 6 6539 (2015)
 
 boundary        p p p
@@ -7,11 +8,11 @@ atom_style      charge
 
 read_data       data.water
 Reading data file ...
-  orthogonal box = (0.0000000 0.0000000 0.0000000) to (31.043046 31.043046 31.043046)
+  orthogonal box = (0 0 0) to (31.043046 31.043046 31.043046)
   1 by 1 by 1 MPI processor grid
   reading atoms ...
   3000 atoms
-  read_data CPU = 0.010 seconds
+  read_data CPU = 0.009 seconds
 
 variable        x index 1
 variable        y index 1
@@ -21,8 +22,8 @@ replicate       $x $y $z
 replicate       1 $y $z
 replicate       1 1 $z
 replicate       1 1 1
-Replicating atoms ...
-  orthogonal box = (0.0000000 0.0000000 0.0000000) to (31.043046 31.043046 31.043046)
+Replication is creating a 1x1x1 = 1 times larger system...
+  orthogonal box = (0 0 0) to (31.043046 31.043046 31.043046)
   1 by 1 by 1 MPI processor grid
   3000 atoms
   replicate CPU = 0.001 seconds
@@ -30,7 +31,7 @@ Replicating atoms ...
 pair_style      reaxff NULL safezone 3.0 mincap 150
 pair_coeff      * * acks2_ff.water O H
 Reading potential file acks2_ff.water with DATE: 2021-09-21
-WARNING: Changed valency_val to valency_boc for X (../reaxff_ffield.cpp:296)
+WARNING: Changed valency_val to valency_boc for X (src/REAXFF/reaxff_ffield.cpp:294)
 neighbor        0.5 bin
 neigh_modify    every 1 delay 0 check yes
 
@@ -49,32 +50,34 @@ CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
 
 Your simulation uses code contributions which should be cited:
 
-- pair reaxff command:
+- pair reaxff command: doi:10.1016/j.parco.2011.08.005
 
 @Article{Aktulga12,
- author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama},
- title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques},
+ author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama},
+ title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques},
  journal = {Parallel Computing},
  year =    2012,
  volume =  38,
+ number =  {4--5},
  pages =   {245--259}
 }
 
-- fix acks2/reaxff command:
+- fix acks2/reaxff command: doi:10.1137/18M1224684
 
 @Article{O'Hearn2020,
- author = {K. A. O'Hearn, A. Alperen, and H. M. Aktulga},
+ author = {K. A. {O'Hearn} and A. Alperen and H. M. Aktulga},
  title = {Fast Solvers for Charge Distribution Models on Shared Memory Platforms},
- journal = {SIAM J. Sci. Comput.},
+ journal = {SIAM J.\ Sci.\ Comput.},
  year =    2020,
  volume =  42,
+ number =  1,
  pages =   {1--22}
 }
 
 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
 
 Neighbor list info ...
-  update every 1 steps, delay 0 steps, check yes
+  update: every = 1 steps, delay = 0 steps, check = yes
   max neighbors/atom: 2000, page size: 100000
   master list distance cutoff = 10.5
   ghost atom cutoff = 10.5
@@ -82,43 +85,43 @@ Neighbor list info ...
   2 neighbor lists, perpetual/occasional/extra = 2 0 0
   (1) pair reaxff, perpetual
       attributes: half, newton off, ghost
-      pair build: half/bin/newtoff/ghost
+      pair build: half/bin/ghost/newtoff
       stencil: full/ghost/bin/3d
       bin: standard
   (2) fix acks2/reaxff, perpetual, copy from (1)
-      attributes: half, newton off, ghost
+      attributes: half, newton off
       pair build: copy
       stencil: none
       bin: none
 Per MPI rank memory allocation (min/avg/max) = 574.5 | 574.5 | 574.5 Mbytes
-Step Temp Press Density Volume 
-       0          300    1572.3474            1    29915.273 
-      10    300.61522    8252.7686            1    29915.273 
-      20     294.7387    2502.6624            1    29915.273 
-Loop time of 25.9579 on 1 procs for 20 steps with 3000 atoms
+   Step          Temp          Press         Density         Volume    
+         0   300            1572.375       1              29915.273    
+        10   300.61529      8252.5531      1              29915.273    
+        20   294.73872      2502.6392      1              29915.273    
+Loop time of 8.11777 on 1 procs for 20 steps with 3000 atoms
 
-Performance: 0.033 ns/day, 721.052 hours/ns, 0.770 timesteps/s
-100.0% CPU use with 1 MPI tasks x no OpenMP threads
+Performance: 0.106 ns/day, 225.494 hours/ns, 2.464 timesteps/s, 7.391 katom-step/s
+99.6% CPU use with 1 MPI tasks x 1 OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 14.081     | 14.081     | 14.081     |   0.0 | 54.24
-Neigh   | 0.34284    | 0.34284    | 0.34284    |   0.0 |  1.32
-Comm    | 0.0027799  | 0.0027799  | 0.0027799  |   0.0 |  0.01
-Output  | 0.00012876 | 0.00012876 | 0.00012876 |   0.0 |  0.00
-Modify  | 11.53      | 11.53      | 11.53      |   0.0 | 44.42
-Other   |            | 0.001007   |            |       |  0.00
+Pair    | 2.5199     | 2.5199     | 2.5199     |   0.0 | 31.04
+Neigh   | 0.084903   | 0.084903   | 0.084903   |   0.0 |  1.05
+Comm    | 0.00099846 | 0.00099846 | 0.00099846 |   0.0 |  0.01
+Output  | 8.0735e-05 | 8.0735e-05 | 8.0735e-05 |   0.0 |  0.00
+Modify  | 5.5116     | 5.5116     | 5.5116     |   0.0 | 67.90
+Other   |            | 0.0002721  |            |       |  0.00
 
-Nlocal:        3000.00 ave        3000 max        3000 min
+Nlocal:           3000 ave        3000 max        3000 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:        11077.0 ave       11077 max       11077 min
+Nghost:          11077 ave       11077 max       11077 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:        971815.0 ave      971815 max      971815 min
+Neighs:         971815 ave      971815 max      971815 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
 
 Total # of neighbors = 971815
 Ave neighs/atom = 323.93833
 Neighbor list builds = 2
 Dangerous builds = 0
-Total wall time: 0:00:27
+Total wall time: 0:00:08
diff --git a/examples/reaxff/water/log.1Feb25.water.acks2.g++.4 b/examples/reaxff/water/log.1Feb25.water.acks2.g++.4
new file mode 100644
index 0000000000..4b42dabdcf
--- /dev/null
+++ b/examples/reaxff/water/log.1Feb25.water.acks2.g++.4
@@ -0,0 +1,127 @@
+LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-1172-g920337963b-modified)
+  using 1 OpenMP thread(s) per MPI task
+# ACKS2 Water, CITE: Achtyl et al., Nat. Comm., 6 6539 (2015)
+
+boundary        p p p
+units           real
+atom_style      charge
+
+read_data       data.water
+Reading data file ...
+  orthogonal box = (0 0 0) to (31.043046 31.043046 31.043046)
+  1 by 2 by 2 MPI processor grid
+  reading atoms ...
+  3000 atoms
+  read_data CPU = 0.008 seconds
+
+variable        x index 1
+variable        y index 1
+variable        z index 1
+
+replicate       $x $y $z
+replicate       1 $y $z
+replicate       1 1 $z
+replicate       1 1 1
+Replication is creating a 1x1x1 = 1 times larger system...
+  orthogonal box = (0 0 0) to (31.043046 31.043046 31.043046)
+  1 by 2 by 2 MPI processor grid
+  3000 atoms
+  replicate CPU = 0.001 seconds
+
+pair_style      reaxff NULL safezone 3.0 mincap 150
+pair_coeff      * * acks2_ff.water O H
+Reading potential file acks2_ff.water with DATE: 2021-09-21
+WARNING: Changed valency_val to valency_boc for X (src/REAXFF/reaxff_ffield.cpp:294)
+neighbor        0.5 bin
+neigh_modify    every 1 delay 0 check yes
+
+velocity all create 300.0 4928459 rot yes dist gaussian
+
+fix             1 all acks2/reaxff 1 0.0 10.0 1.0e-6 reaxff maxiter 1000
+fix             2 all nvt temp 300 300 50.0
+
+timestep        0.5
+thermo          10
+thermo_style    custom step temp press density vol
+
+run 20
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Your simulation uses code contributions which should be cited:
+
+- pair reaxff command: doi:10.1016/j.parco.2011.08.005
+
+@Article{Aktulga12,
+ author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama},
+ title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques},
+ journal = {Parallel Computing},
+ year =    2012,
+ volume =  38,
+ number =  {4--5},
+ pages =   {245--259}
+}
+
+- fix acks2/reaxff command: doi:10.1137/18M1224684
+
+@Article{O'Hearn2020,
+ author = {K. A. {O'Hearn} and A. Alperen and H. M. Aktulga},
+ title = {Fast Solvers for Charge Distribution Models on Shared Memory Platforms},
+ journal = {SIAM J.\ Sci.\ Comput.},
+ year =    2020,
+ volume =  42,
+ number =  1,
+ pages =   {1--22}
+}
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Neighbor list info ...
+  update: every = 1 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 10.5
+  ghost atom cutoff = 10.5
+  binsize = 5.25, bins = 6 6 6
+  2 neighbor lists, perpetual/occasional/extra = 2 0 0
+  (1) pair reaxff, perpetual
+      attributes: half, newton off, ghost
+      pair build: half/bin/ghost/newtoff
+      stencil: full/ghost/bin/3d
+      bin: standard
+  (2) fix acks2/reaxff, perpetual, copy from (1)
+      attributes: half, newton off
+      pair build: copy
+      stencil: none
+      bin: none
+Per MPI rank memory allocation (min/avg/max) = 271.9 | 273.6 | 275.1 Mbytes
+   Step          Temp          Press         Density         Volume    
+         0   300            1572.3706      1              29915.273    
+        10   300.61525      8252.6882      1              29915.273    
+        20   294.7387       2502.7174      1              29915.273    
+Loop time of 2.53362 on 4 procs for 20 steps with 3000 atoms
+
+Performance: 0.341 ns/day, 70.378 hours/ns, 7.894 timesteps/s, 23.682 katom-step/s
+99.0% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.8583     | 0.87474    | 0.88456    |   1.1 | 34.53
+Neigh   | 0.041176   | 0.041568   | 0.041796   |   0.1 |  1.64
+Comm    | 0.0025543  | 0.012388   | 0.028859   |   9.1 |  0.49
+Output  | 3.4346e-05 | 3.8911e-05 | 5.1678e-05 |   0.0 |  0.00
+Modify  | 1.6044     | 1.6047     | 1.6051     |   0.0 | 63.34
+Other   |            | 0.0001809  |            |       |  0.01
+
+Nlocal:            750 ave         760 max         735 min
+Histogram: 1 0 0 0 1 0 0 0 0 2
+Nghost:         6231.5 ave        6255 max        6192 min
+Histogram: 1 0 0 0 0 1 0 0 0 2
+Neighs:         277006 ave      280567 max      271394 min
+Histogram: 1 0 0 0 0 1 0 0 0 2
+
+Total # of neighbors = 1108026
+Ave neighs/atom = 369.342
+Neighbor list builds = 2
+Dangerous builds = 0
+Total wall time: 0:00:02
diff --git a/examples/reaxff/water/log.1Feb25.water.gtpie.field.g++.1 b/examples/reaxff/water/log.1Feb25.water.gtpie.field.g++.1
new file mode 100644
index 0000000000..38cd37db78
--- /dev/null
+++ b/examples/reaxff/water/log.1Feb25.water.gtpie.field.g++.1
@@ -0,0 +1 @@
+ERROR: Cannot open input script in.water.gtpie.field: No such file or directory (src/lammps.cpp:565)
diff --git a/examples/reaxff/water/log.1Feb25.water.gtpie.field.g++.4 b/examples/reaxff/water/log.1Feb25.water.gtpie.field.g++.4
new file mode 100644
index 0000000000..e69de29bb2
diff --git a/examples/reaxff/water/log.1Feb25.water.qeq.field.g++.1 b/examples/reaxff/water/log.1Feb25.water.qeq.field.g++.1
new file mode 100644
index 0000000000..6b113b058c
--- /dev/null
+++ b/examples/reaxff/water/log.1Feb25.water.qeq.field.g++.1
@@ -0,0 +1,128 @@
+LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-1172-g920337963b-modified)
+  using 1 OpenMP thread(s) per MPI task
+# QEq Water, CITE: Achtyl et al., Nat. Comm., 6 6539 (2015)
+
+boundary        p p s
+units           real
+atom_style      charge
+
+read_data       data.water
+Reading data file ...
+  orthogonal box = (0 0 0) to (31.043046 31.043046 31.043046)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+WARNING: Non-zero imageflag(s) in z direction for non-periodic boundary reset to zero (src/read_data.cpp:1548)
+  3000 atoms
+  read_data CPU = 0.009 seconds
+
+variable        x index 1
+variable        y index 1
+variable        z index 1
+
+replicate       $x $y $z
+replicate       1 $y $z
+replicate       1 1 $z
+replicate       1 1 1
+Replication is creating a 1x1x1 = 1 times larger system...
+  orthogonal box = (0 0 0.0012889577) to (31.043046 31.043046 31.045309)
+  1 by 1 by 1 MPI processor grid
+  3000 atoms
+  replicate CPU = 0.000 seconds
+
+pair_style      reaxff NULL safezone 3.0 mincap 150
+pair_coeff      * * qeq_ff.water O H
+WARNING: Changed valency_val to valency_boc for X (src/REAXFF/reaxff_ffield.cpp:294)
+neighbor        0.5 bin
+neigh_modify    every 1 delay 0 check yes
+
+velocity all create 300.0 4928459 rot yes dist gaussian
+
+fix             1 all qeq/reaxff 1 0.0 10.0 1.0e-6 reaxff maxiter 400
+fix             2 all nvt temp 300 300 50.0
+fix             3 all efield 0.0 0.0 1.0
+fix             4 all wall/reflect zlo EDGE zhi EDGE
+
+timestep        0.5
+thermo          10
+thermo_style    custom step temp press density vol
+
+run 20
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Your simulation uses code contributions which should be cited:
+
+- pair reaxff command: doi:10.1016/j.parco.2011.08.005
+
+@Article{Aktulga12,
+ author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama},
+ title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques},
+ journal = {Parallel Computing},
+ year =    2012,
+ volume =  38,
+ number =  {4--5},
+ pages =   {245--259}
+}
+
+- fix qeq/reaxff command: doi:10.1016/j.parco.2011.08.005
+
+@Article{Aktulga12,
+ author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama},
+ title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques},
+ journal = {Parallel Computing},
+ year =    2012,
+ volume =  38,
+ pages =   {245--259}
+}
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Neighbor list info ...
+  update: every = 1 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 10.5
+  ghost atom cutoff = 10.5
+  binsize = 5.25, bins = 6 6 6
+  2 neighbor lists, perpetual/occasional/extra = 2 0 0
+  (1) pair reaxff, perpetual
+      attributes: half, newton off, ghost
+      pair build: half/bin/ghost/newtoff
+      stencil: full/ghost/bin/3d
+      bin: standard
+  (2) fix qeq/reaxff, perpetual, copy from (1)
+      attributes: half, newton off
+      pair build: copy
+      stencil: none
+      bin: none
+Per MPI rank memory allocation (min/avg/max) = 332.3 | 332.3 | 332.3 Mbytes
+   Step          Temp          Press         Density         Volume    
+         0   300            25015.837      0.99996859     29916.212    
+        10   348.83356      31131.298      0.99964273     29925.965    
+        20   414.67243      27564.999      0.99979791     29921.32     
+Loop time of 3.50891 on 1 procs for 20 steps with 3000 atoms
+
+Performance: 0.246 ns/day, 97.470 hours/ns, 5.700 timesteps/s, 17.099 katom-step/s
+99.5% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 2.0529     | 2.0529     | 2.0529     |   0.0 | 58.51
+Neigh   | 0.14819    | 0.14819    | 0.14819    |   0.0 |  4.22
+Comm    | 0.00068525 | 0.00068525 | 0.00068525 |   0.0 |  0.02
+Output  | 7.7489e-05 | 7.7489e-05 | 7.7489e-05 |   0.0 |  0.00
+Modify  | 1.3066     | 1.3066     | 1.3066     |   0.0 | 37.24
+Other   |            | 0.0004355  |            |       |  0.01
+
+Nlocal:           3000 ave        3000 max        3000 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:           5439 ave        5439 max        5439 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:         786591 ave      786591 max      786591 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 786591
+Ave neighs/atom = 262.197
+Neighbor list builds = 6
+Dangerous builds = 0
+Total wall time: 0:00:03
diff --git a/examples/reaxff/water/log.1Feb25.water.qeq.field.g++.4 b/examples/reaxff/water/log.1Feb25.water.qeq.field.g++.4
new file mode 100644
index 0000000000..65cce52547
--- /dev/null
+++ b/examples/reaxff/water/log.1Feb25.water.qeq.field.g++.4
@@ -0,0 +1,128 @@
+LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-1172-g920337963b-modified)
+  using 1 OpenMP thread(s) per MPI task
+# QEq Water, CITE: Achtyl et al., Nat. Comm., 6 6539 (2015)
+
+boundary        p p s
+units           real
+atom_style      charge
+
+read_data       data.water
+Reading data file ...
+  orthogonal box = (0 0 0) to (31.043046 31.043046 31.043046)
+  1 by 2 by 2 MPI processor grid
+  reading atoms ...
+WARNING: Non-zero imageflag(s) in z direction for non-periodic boundary reset to zero (src/read_data.cpp:1548)
+  3000 atoms
+  read_data CPU = 0.008 seconds
+
+variable        x index 1
+variable        y index 1
+variable        z index 1
+
+replicate       $x $y $z
+replicate       1 $y $z
+replicate       1 1 $z
+replicate       1 1 1
+Replication is creating a 1x1x1 = 1 times larger system...
+  orthogonal box = (0 0 0.0012889577) to (31.043046 31.043046 31.045309)
+  2 by 1 by 2 MPI processor grid
+  3000 atoms
+  replicate CPU = 0.001 seconds
+
+pair_style      reaxff NULL safezone 3.0 mincap 150
+pair_coeff      * * qeq_ff.water O H
+WARNING: Changed valency_val to valency_boc for X (src/REAXFF/reaxff_ffield.cpp:294)
+neighbor        0.5 bin
+neigh_modify    every 1 delay 0 check yes
+
+velocity all create 300.0 4928459 rot yes dist gaussian
+
+fix             1 all qeq/reaxff 1 0.0 10.0 1.0e-6 reaxff maxiter 400
+fix             2 all nvt temp 300 300 50.0
+fix             3 all efield 0.0 0.0 1.0
+fix             4 all wall/reflect zlo EDGE zhi EDGE
+
+timestep        0.5
+thermo          10
+thermo_style    custom step temp press density vol
+
+run 20
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Your simulation uses code contributions which should be cited:
+
+- pair reaxff command: doi:10.1016/j.parco.2011.08.005
+
+@Article{Aktulga12,
+ author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama},
+ title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques},
+ journal = {Parallel Computing},
+ year =    2012,
+ volume =  38,
+ number =  {4--5},
+ pages =   {245--259}
+}
+
+- fix qeq/reaxff command: doi:10.1016/j.parco.2011.08.005
+
+@Article{Aktulga12,
+ author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama},
+ title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques},
+ journal = {Parallel Computing},
+ year =    2012,
+ volume =  38,
+ pages =   {245--259}
+}
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Neighbor list info ...
+  update: every = 1 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 10.5
+  ghost atom cutoff = 10.5
+  binsize = 5.25, bins = 6 6 6
+  2 neighbor lists, perpetual/occasional/extra = 2 0 0
+  (1) pair reaxff, perpetual
+      attributes: half, newton off, ghost
+      pair build: half/bin/ghost/newtoff
+      stencil: full/ghost/bin/3d
+      bin: standard
+  (2) fix qeq/reaxff, perpetual, copy from (1)
+      attributes: half, newton off
+      pair build: copy
+      stencil: none
+      bin: none
+Per MPI rank memory allocation (min/avg/max) = 188.9 | 189.5 | 190.1 Mbytes
+   Step          Temp          Press         Density         Volume    
+         0   300            25015.837      0.99996859     29916.212    
+        10   348.83356      31131.298      0.99964273     29925.965    
+        20   414.67243      27564.999      0.99979791     29921.32     
+Loop time of 1.25077 on 4 procs for 20 steps with 3000 atoms
+
+Performance: 0.691 ns/day, 34.744 hours/ns, 15.990 timesteps/s, 47.971 katom-step/s
+99.0% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.76221    | 0.7759     | 0.78605    |   1.2 | 62.03
+Neigh   | 0.083557   | 0.08496    | 0.086573   |   0.4 |  6.79
+Comm    | 0.0090777  | 0.019109   | 0.032959   |   7.4 |  1.53
+Output  | 3.8563e-05 | 4.1662e-05 | 5.0627e-05 |   0.0 |  0.00
+Modify  | 0.36853    | 0.37036    | 0.37195    |   0.2 | 29.61
+Other   |            | 0.0003959  |            |       |  0.03
+
+Nlocal:            750 ave         757 max         738 min
+Histogram: 1 0 0 0 0 1 0 0 0 2
+Nghost:           4219 ave        4232 max        4198 min
+Histogram: 1 0 0 0 0 1 0 0 1 1
+Neighs:         230549 ave      233374 max      225849 min
+Histogram: 1 0 0 0 0 0 1 0 1 1
+
+Total # of neighbors = 922196
+Ave neighs/atom = 307.39867
+Neighbor list builds = 6
+Dangerous builds = 0
+Total wall time: 0:00:01
diff --git a/examples/reaxff/water/log.1Feb25.water.qeq.g++.1 b/examples/reaxff/water/log.1Feb25.water.qeq.g++.1
new file mode 100644
index 0000000000..e66b290e35
--- /dev/null
+++ b/examples/reaxff/water/log.1Feb25.water.qeq.g++.1
@@ -0,0 +1,125 @@
+LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-1172-g920337963b-modified)
+  using 1 OpenMP thread(s) per MPI task
+# QEq Water, CITE: Achtyl et al., Nat. Comm., 6 6539 (2015)
+
+boundary        p p p
+units           real
+atom_style      charge
+
+read_data       data.water
+Reading data file ...
+  orthogonal box = (0 0 0) to (31.043046 31.043046 31.043046)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  3000 atoms
+  read_data CPU = 0.009 seconds
+
+variable        x index 1
+variable        y index 1
+variable        z index 1
+
+replicate       $x $y $z
+replicate       1 $y $z
+replicate       1 1 $z
+replicate       1 1 1
+Replication is creating a 1x1x1 = 1 times larger system...
+  orthogonal box = (0 0 0) to (31.043046 31.043046 31.043046)
+  1 by 1 by 1 MPI processor grid
+  3000 atoms
+  replicate CPU = 0.001 seconds
+
+pair_style      reaxff NULL safezone 3.0 mincap 150
+pair_coeff      * * qeq_ff.water O H
+WARNING: Changed valency_val to valency_boc for X (src/REAXFF/reaxff_ffield.cpp:294)
+neighbor        0.5 bin
+neigh_modify    every 1 delay 0 check yes
+
+velocity all create 300.0 4928459 rot yes dist gaussian
+
+fix             1 all qeq/reaxff 1 0.0 10.0 1.0e-6 reaxff maxiter 400
+fix             2 all nvt temp 300 300 50.0
+
+timestep        0.5
+thermo          10
+thermo_style    custom step temp press density vol
+
+run 20
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Your simulation uses code contributions which should be cited:
+
+- pair reaxff command: doi:10.1016/j.parco.2011.08.005
+
+@Article{Aktulga12,
+ author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama},
+ title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques},
+ journal = {Parallel Computing},
+ year =    2012,
+ volume =  38,
+ number =  {4--5},
+ pages =   {245--259}
+}
+
+- fix qeq/reaxff command: doi:10.1016/j.parco.2011.08.005
+
+@Article{Aktulga12,
+ author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama},
+ title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques},
+ journal = {Parallel Computing},
+ year =    2012,
+ volume =  38,
+ pages =   {245--259}
+}
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Neighbor list info ...
+  update: every = 1 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 10.5
+  ghost atom cutoff = 10.5
+  binsize = 5.25, bins = 6 6 6
+  2 neighbor lists, perpetual/occasional/extra = 2 0 0
+  (1) pair reaxff, perpetual
+      attributes: half, newton off, ghost
+      pair build: half/bin/ghost/newtoff
+      stencil: full/ghost/bin/3d
+      bin: standard
+  (2) fix qeq/reaxff, perpetual, copy from (1)
+      attributes: half, newton off
+      pair build: copy
+      stencil: none
+      bin: none
+Per MPI rank memory allocation (min/avg/max) = 539.2 | 539.2 | 539.2 Mbytes
+   Step          Temp          Press         Density         Volume    
+         0   300            780.33989      1              29915.273    
+        10   301.29205      5433.7414      1              29915.273    
+        20   297.90652      1572.6111      1              29915.273    
+Loop time of 3.64687 on 1 procs for 20 steps with 3000 atoms
+
+Performance: 0.237 ns/day, 101.302 hours/ns, 5.484 timesteps/s, 16.452 katom-step/s
+99.6% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 2.3756     | 2.3756     | 2.3756     |   0.0 | 65.14
+Neigh   | 0.086129   | 0.086129   | 0.086129   |   0.0 |  2.36
+Comm    | 0.00090825 | 0.00090825 | 0.00090825 |   0.0 |  0.02
+Output  | 7.3411e-05 | 7.3411e-05 | 7.3411e-05 |   0.0 |  0.00
+Modify  | 1.1839     | 1.1839     | 1.1839     |   0.0 | 32.46
+Other   |            | 0.0002483  |            |       |  0.01
+
+Nlocal:           3000 ave        3000 max        3000 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:          11077 ave       11077 max       11077 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:         971826 ave      971826 max      971826 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 971826
+Ave neighs/atom = 323.942
+Neighbor list builds = 2
+Dangerous builds = 0
+Total wall time: 0:00:04
diff --git a/examples/reaxff/water/log.1Feb25.water.qeq.g++.4 b/examples/reaxff/water/log.1Feb25.water.qeq.g++.4
new file mode 100644
index 0000000000..50ed35828d
--- /dev/null
+++ b/examples/reaxff/water/log.1Feb25.water.qeq.g++.4
@@ -0,0 +1,125 @@
+LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-1172-g920337963b-modified)
+  using 1 OpenMP thread(s) per MPI task
+# QEq Water, CITE: Achtyl et al., Nat. Comm., 6 6539 (2015)
+
+boundary        p p p
+units           real
+atom_style      charge
+
+read_data       data.water
+Reading data file ...
+  orthogonal box = (0 0 0) to (31.043046 31.043046 31.043046)
+  1 by 2 by 2 MPI processor grid
+  reading atoms ...
+  3000 atoms
+  read_data CPU = 0.009 seconds
+
+variable        x index 1
+variable        y index 1
+variable        z index 1
+
+replicate       $x $y $z
+replicate       1 $y $z
+replicate       1 1 $z
+replicate       1 1 1
+Replication is creating a 1x1x1 = 1 times larger system...
+  orthogonal box = (0 0 0) to (31.043046 31.043046 31.043046)
+  1 by 2 by 2 MPI processor grid
+  3000 atoms
+  replicate CPU = 0.002 seconds
+
+pair_style      reaxff NULL safezone 3.0 mincap 150
+pair_coeff      * * qeq_ff.water O H
+WARNING: Changed valency_val to valency_boc for X (src/REAXFF/reaxff_ffield.cpp:294)
+neighbor        0.5 bin
+neigh_modify    every 1 delay 0 check yes
+
+velocity all create 300.0 4928459 rot yes dist gaussian
+
+fix             1 all qeq/reaxff 1 0.0 10.0 1.0e-6 reaxff maxiter 400
+fix             2 all nvt temp 300 300 50.0
+
+timestep        0.5
+thermo          10
+thermo_style    custom step temp press density vol
+
+run 20
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Your simulation uses code contributions which should be cited:
+
+- pair reaxff command: doi:10.1016/j.parco.2011.08.005
+
+@Article{Aktulga12,
+ author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama},
+ title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques},
+ journal = {Parallel Computing},
+ year =    2012,
+ volume =  38,
+ number =  {4--5},
+ pages =   {245--259}
+}
+
+- fix qeq/reaxff command: doi:10.1016/j.parco.2011.08.005
+
+@Article{Aktulga12,
+ author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama},
+ title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques},
+ journal = {Parallel Computing},
+ year =    2012,
+ volume =  38,
+ pages =   {245--259}
+}
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Neighbor list info ...
+  update: every = 1 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 10.5
+  ghost atom cutoff = 10.5
+  binsize = 5.25, bins = 6 6 6
+  2 neighbor lists, perpetual/occasional/extra = 2 0 0
+  (1) pair reaxff, perpetual
+      attributes: half, newton off, ghost
+      pair build: half/bin/ghost/newtoff
+      stencil: full/ghost/bin/3d
+      bin: standard
+  (2) fix qeq/reaxff, perpetual, copy from (1)
+      attributes: half, newton off
+      pair build: copy
+      stencil: none
+      bin: none
+Per MPI rank memory allocation (min/avg/max) = 260.5 | 262.2 | 263.6 Mbytes
+   Step          Temp          Press         Density         Volume    
+         0   300            780.34006      1              29915.273    
+        10   301.29205      5433.7414      1              29915.273    
+        20   297.90652      1572.6111      1              29915.273    
+Loop time of 1.21853 on 4 procs for 20 steps with 3000 atoms
+
+Performance: 0.709 ns/day, 33.848 hours/ns, 16.413 timesteps/s, 49.240 katom-step/s
+99.1% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.81943    | 0.83131    | 0.84443    |   1.2 | 68.22
+Neigh   | 0.040127   | 0.040506   | 0.040961   |   0.2 |  3.32
+Comm    | 0.0025704  | 0.015716   | 0.027606   |   8.9 |  1.29
+Output  | 3.3504e-05 | 3.7908e-05 | 5.1038e-05 |   0.0 |  0.00
+Modify  | 0.33037    | 0.33079    | 0.33116    |   0.1 | 27.15
+Other   |            | 0.0001712  |            |       |  0.01
+
+Nlocal:            750 ave         759 max         735 min
+Histogram: 1 0 0 0 0 1 0 0 0 2
+Nghost:         6230.5 ave        6256 max        6190 min
+Histogram: 1 0 0 0 0 1 0 0 1 1
+Neighs:         277008 ave      280943 max      271394 min
+Histogram: 1 0 0 0 0 1 0 0 1 1
+
+Total # of neighbors = 1108032
+Ave neighs/atom = 369.344
+Neighbor list builds = 2
+Dangerous builds = 0
+Total wall time: 0:00:01
diff --git a/examples/reaxff/water/log.29Aug24.reaxff.water-qtpie-field.g++.1 b/examples/reaxff/water/log.1Feb25.water.qtpie.field.g++.1
similarity index 73%
rename from examples/reaxff/water/log.29Aug24.reaxff.water-qtpie-field.g++.1
rename to examples/reaxff/water/log.1Feb25.water.qtpie.field.g++.1
index 33221ff080..7b5eacf77e 100644
--- a/examples/reaxff/water/log.29Aug24.reaxff.water-qtpie-field.g++.1
+++ b/examples/reaxff/water/log.1Feb25.water.qtpie.field.g++.1
@@ -1,4 +1,4 @@
-LAMMPS (29 Aug 2024 - Development - patch_29Aug2024-76-g3f232caf9b)
+LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-1172-g920337963b-modified)
   using 1 OpenMP thread(s) per MPI task
 # QTPIE Water
 
@@ -12,7 +12,7 @@ Reading data file ...
   1 by 1 by 1 MPI processor grid
   reading atoms ...
   3000 atoms
-  read_data CPU = 0.056 seconds
+  read_data CPU = 0.009 seconds
 
 variable        x index 1
 variable        y index 1
@@ -50,18 +50,6 @@ CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
 
 Your simulation uses code contributions which should be cited:
 
-- Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419
-
-@Article{Gissinger24,
- author = {Jacob R. Gissinger, Ilia Nikiforov, Yaser Afshar, Brendon Waters, Moon-ki Choi, Daniel S. Karls, Alexander Stukowski, Wonpil Im, Hendrik Heinz, Axel Kohlmeyer, and Ellad B. Tadmor},
- title = {Type Label Framework for Bonded Force Fields in LAMMPS},
- journal = {J. Phys. Chem. B},
- year =    2024,
- volume =  128,
- number =  13,
- pages =   {3282–-3297}
-}
-
 - pair reaxff command: doi:10.1016/j.parco.2011.08.005
 
 @Article{Aktulga12,
@@ -98,20 +86,20 @@ Per MPI rank memory allocation (min/avg/max) = 539.2 | 539.2 | 539.2 Mbytes
          0   300            10137.041      1              29915.273    
         10   296.09128      3564.7969      1              29915.273    
         20   293.04308      10299.201      1              29915.273    
-Loop time of 10.7863 on 1 procs for 20 steps with 3000 atoms
+Loop time of 5.72124 on 1 procs for 20 steps with 3000 atoms
 
-Performance: 0.080 ns/day, 299.620 hours/ns, 1.854 timesteps/s, 5.563 katom-step/s
-100.0% CPU use with 1 MPI tasks x 1 OpenMP threads
+Performance: 0.151 ns/day, 158.923 hours/ns, 3.496 timesteps/s, 10.487 katom-step/s
+99.6% CPU use with 1 MPI tasks x 1 OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 4.7275     | 4.7275     | 4.7275     |   0.0 | 43.83
-Neigh   | 0.17533    | 0.17533    | 0.17533    |   0.0 |  1.63
-Comm    | 0.0017376  | 0.0017376  | 0.0017376  |   0.0 |  0.02
-Output  | 8.2065e-05 | 8.2065e-05 | 8.2065e-05 |   0.0 |  0.00
-Modify  | 5.8812     | 5.8812     | 5.8812     |   0.0 | 54.52
-Other   |            | 0.0005226  |            |       |  0.00
+Pair    | 2.4349     | 2.4349     | 2.4349     |   0.0 | 42.56
+Neigh   | 0.087463   | 0.087463   | 0.087463   |   0.0 |  1.53
+Comm    | 0.0008652  | 0.0008652  | 0.0008652  |   0.0 |  0.02
+Output  | 7.2618e-05 | 7.2618e-05 | 7.2618e-05 |   0.0 |  0.00
+Modify  | 3.1977     | 3.1977     | 3.1977     |   0.0 | 55.89
+Other   |            | 0.0002686  |            |       |  0.00
 
 Nlocal:           3000 ave        3000 max        3000 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -124,4 +112,4 @@ Total # of neighbors = 971775
 Ave neighs/atom = 323.925
 Neighbor list builds = 2
 Dangerous builds = 0
-Total wall time: 0:00:12
+Total wall time: 0:00:06
diff --git a/examples/reaxff/water/log.29Aug24.reaxff.water-qtpie-field.g++.4 b/examples/reaxff/water/log.1Feb25.water.qtpie.field.g++.4
similarity index 73%
rename from examples/reaxff/water/log.29Aug24.reaxff.water-qtpie-field.g++.4
rename to examples/reaxff/water/log.1Feb25.water.qtpie.field.g++.4
index 07a348604e..8917e2821e 100644
--- a/examples/reaxff/water/log.29Aug24.reaxff.water-qtpie-field.g++.4
+++ b/examples/reaxff/water/log.1Feb25.water.qtpie.field.g++.4
@@ -1,4 +1,4 @@
-LAMMPS (29 Aug 2024 - Development - patch_29Aug2024-76-g3f232caf9b)
+LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-1172-g920337963b-modified)
   using 1 OpenMP thread(s) per MPI task
 # QTPIE Water
 
@@ -12,7 +12,7 @@ Reading data file ...
   1 by 2 by 2 MPI processor grid
   reading atoms ...
   3000 atoms
-  read_data CPU = 0.053 seconds
+  read_data CPU = 0.009 seconds
 
 variable        x index 1
 variable        y index 1
@@ -50,18 +50,6 @@ CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
 
 Your simulation uses code contributions which should be cited:
 
-- Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419
-
-@Article{Gissinger24,
- author = {Jacob R. Gissinger, Ilia Nikiforov, Yaser Afshar, Brendon Waters, Moon-ki Choi, Daniel S. Karls, Alexander Stukowski, Wonpil Im, Hendrik Heinz, Axel Kohlmeyer, and Ellad B. Tadmor},
- title = {Type Label Framework for Bonded Force Fields in LAMMPS},
- journal = {J. Phys. Chem. B},
- year =    2024,
- volume =  128,
- number =  13,
- pages =   {3282–-3297}
-}
-
 - pair reaxff command: doi:10.1016/j.parco.2011.08.005
 
 @Article{Aktulga12,
@@ -98,20 +86,20 @@ Per MPI rank memory allocation (min/avg/max) = 260.5 | 262.2 | 263.6 Mbytes
          0   300            10137.041      1              29915.273    
         10   296.09128      3564.7969      1              29915.273    
         20   293.04308      10299.201      1              29915.273    
-Loop time of 3.14492 on 4 procs for 20 steps with 3000 atoms
+Loop time of 1.608 on 4 procs for 20 steps with 3000 atoms
 
-Performance: 0.275 ns/day, 87.359 hours/ns, 6.359 timesteps/s, 19.078 katom-step/s
-99.6% CPU use with 4 MPI tasks x 1 OpenMP threads
+Performance: 0.537 ns/day, 44.667 hours/ns, 12.438 timesteps/s, 37.313 katom-step/s
+99.1% CPU use with 4 MPI tasks x 1 OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 1.6557     | 1.6847     | 1.7281     |   2.1 | 53.57
-Neigh   | 0.086503   | 0.086968   | 0.087627   |   0.2 |  2.77
-Comm    | 0.003309   | 0.046699   | 0.075729   |  12.4 |  1.48
-Output  | 5.0156e-05 | 5.483e-05  | 6.8111e-05 |   0.0 |  0.00
-Modify  | 1.3254     | 1.3261     | 1.3266     |   0.0 | 42.16
-Other   |            | 0.0004552  |            |       |  0.01
+Pair    | 0.87233    | 0.88282    | 0.89373    |   1.1 | 54.90
+Neigh   | 0.041191   | 0.041319   | 0.041633   |   0.1 |  2.57
+Comm    | 0.0054984  | 0.016437   | 0.026941   |   7.8 |  1.02
+Output  | 3.5678e-05 | 3.9736e-05 | 5.1198e-05 |   0.0 |  0.00
+Modify  | 0.66686    | 0.6672     | 0.66733    |   0.0 | 41.49
+Other   |            | 0.0001861  |            |       |  0.01
 
 Nlocal:            750 ave         760 max         735 min
 Histogram: 1 0 0 0 1 0 0 0 0 2
@@ -124,4 +112,4 @@ Total # of neighbors = 1107981
 Ave neighs/atom = 369.327
 Neighbor list builds = 2
 Dangerous builds = 0
-Total wall time: 0:00:03
+Total wall time: 0:00:01
diff --git a/examples/reaxff/water/log.29Aug24.reaxff.water-qtpie.g++.1 b/examples/reaxff/water/log.1Feb25.water.qtpie.g++.1
similarity index 73%
rename from examples/reaxff/water/log.29Aug24.reaxff.water-qtpie.g++.1
rename to examples/reaxff/water/log.1Feb25.water.qtpie.g++.1
index 1187a755ee..23f2cfcf40 100644
--- a/examples/reaxff/water/log.29Aug24.reaxff.water-qtpie.g++.1
+++ b/examples/reaxff/water/log.1Feb25.water.qtpie.g++.1
@@ -1,4 +1,4 @@
-LAMMPS (29 Aug 2024 - Development - patch_29Aug2024-76-g3f232caf9b)
+LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-1172-g920337963b-modified)
   using 1 OpenMP thread(s) per MPI task
 # QTPIE Water
 
@@ -12,7 +12,7 @@ Reading data file ...
   1 by 1 by 1 MPI processor grid
   reading atoms ...
   3000 atoms
-  read_data CPU = 0.055 seconds
+  read_data CPU = 0.008 seconds
 
 variable        x index 1
 variable        y index 1
@@ -49,18 +49,6 @@ CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
 
 Your simulation uses code contributions which should be cited:
 
-- Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419
-
-@Article{Gissinger24,
- author = {Jacob R. Gissinger, Ilia Nikiforov, Yaser Afshar, Brendon Waters, Moon-ki Choi, Daniel S. Karls, Alexander Stukowski, Wonpil Im, Hendrik Heinz, Axel Kohlmeyer, and Ellad B. Tadmor},
- title = {Type Label Framework for Bonded Force Fields in LAMMPS},
- journal = {J. Phys. Chem. B},
- year =    2024,
- volume =  128,
- number =  13,
- pages =   {3282–-3297}
-}
-
 - pair reaxff command: doi:10.1016/j.parco.2011.08.005
 
 @Article{Aktulga12,
@@ -97,20 +85,20 @@ Per MPI rank memory allocation (min/avg/max) = 539.2 | 539.2 | 539.2 Mbytes
          0   300            10138.375      1              29915.273    
         10   295.97879      3575.2769      1              29915.273    
         20   292.76583      10309.128      1              29915.273    
-Loop time of 10.8138 on 1 procs for 20 steps with 3000 atoms
+Loop time of 5.70229 on 1 procs for 20 steps with 3000 atoms
 
-Performance: 0.080 ns/day, 300.383 hours/ns, 1.849 timesteps/s, 5.548 katom-step/s
-99.9% CPU use with 1 MPI tasks x 1 OpenMP threads
+Performance: 0.152 ns/day, 158.397 hours/ns, 3.507 timesteps/s, 10.522 katom-step/s
+99.6% CPU use with 1 MPI tasks x 1 OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 4.7177     | 4.7177     | 4.7177     |   0.0 | 43.63
-Neigh   | 0.17607    | 0.17607    | 0.17607    |   0.0 |  1.63
-Comm    | 0.0017295  | 0.0017295  | 0.0017295  |   0.0 |  0.02
-Output  | 8.5431e-05 | 8.5431e-05 | 8.5431e-05 |   0.0 |  0.00
-Modify  | 5.9177     | 5.9177     | 5.9177     |   0.0 | 54.72
-Other   |            | 0.0004911  |            |       |  0.00
+Pair    | 2.4269     | 2.4269     | 2.4269     |   0.0 | 42.56
+Neigh   | 0.084723   | 0.084723   | 0.084723   |   0.0 |  1.49
+Comm    | 0.00093159 | 0.00093159 | 0.00093159 |   0.0 |  0.02
+Output  | 7.4061e-05 | 7.4061e-05 | 7.4061e-05 |   0.0 |  0.00
+Modify  | 3.1894     | 3.1894     | 3.1894     |   0.0 | 55.93
+Other   |            | 0.0002537  |            |       |  0.00
 
 Nlocal:           3000 ave        3000 max        3000 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -123,4 +111,4 @@ Total # of neighbors = 971830
 Ave neighs/atom = 323.94333
 Neighbor list builds = 2
 Dangerous builds = 0
-Total wall time: 0:00:12
+Total wall time: 0:00:06
diff --git a/examples/reaxff/water/log.29Aug24.reaxff.water-qtpie.g++.4 b/examples/reaxff/water/log.1Feb25.water.qtpie.g++.4
similarity index 73%
rename from examples/reaxff/water/log.29Aug24.reaxff.water-qtpie.g++.4
rename to examples/reaxff/water/log.1Feb25.water.qtpie.g++.4
index 372156b6a2..774083ff5d 100644
--- a/examples/reaxff/water/log.29Aug24.reaxff.water-qtpie.g++.4
+++ b/examples/reaxff/water/log.1Feb25.water.qtpie.g++.4
@@ -1,4 +1,4 @@
-LAMMPS (29 Aug 2024 - Development - patch_29Aug2024-76-g3f232caf9b)
+LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-1172-g920337963b-modified)
   using 1 OpenMP thread(s) per MPI task
 # QTPIE Water
 
@@ -12,7 +12,7 @@ Reading data file ...
   1 by 2 by 2 MPI processor grid
   reading atoms ...
   3000 atoms
-  read_data CPU = 0.053 seconds
+  read_data CPU = 0.008 seconds
 
 variable        x index 1
 variable        y index 1
@@ -49,18 +49,6 @@ CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
 
 Your simulation uses code contributions which should be cited:
 
-- Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419
-
-@Article{Gissinger24,
- author = {Jacob R. Gissinger, Ilia Nikiforov, Yaser Afshar, Brendon Waters, Moon-ki Choi, Daniel S. Karls, Alexander Stukowski, Wonpil Im, Hendrik Heinz, Axel Kohlmeyer, and Ellad B. Tadmor},
- title = {Type Label Framework for Bonded Force Fields in LAMMPS},
- journal = {J. Phys. Chem. B},
- year =    2024,
- volume =  128,
- number =  13,
- pages =   {3282–-3297}
-}
-
 - pair reaxff command: doi:10.1016/j.parco.2011.08.005
 
 @Article{Aktulga12,
@@ -97,20 +85,20 @@ Per MPI rank memory allocation (min/avg/max) = 260.5 | 262.2 | 263.6 Mbytes
          0   300            10138.375      1              29915.273    
         10   295.97879      3575.2769      1              29915.273    
         20   292.76583      10309.128      1              29915.273    
-Loop time of 3.13598 on 4 procs for 20 steps with 3000 atoms
+Loop time of 1.53381 on 4 procs for 20 steps with 3000 atoms
 
-Performance: 0.276 ns/day, 87.111 hours/ns, 6.378 timesteps/s, 19.133 katom-step/s
-99.6% CPU use with 4 MPI tasks x 1 OpenMP threads
+Performance: 0.563 ns/day, 42.606 hours/ns, 13.039 timesteps/s, 39.118 katom-step/s
+99.3% CPU use with 4 MPI tasks x 1 OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 1.6622     | 1.695      | 1.7252     |   2.2 | 54.05
-Neigh   | 0.086543   | 0.087117   | 0.087848   |   0.2 |  2.78
-Comm    | 0.0048192  | 0.035002   | 0.067754   |  15.4 |  1.12
-Output  | 4.8033e-05 | 5.3375e-05 | 6.6893e-05 |   0.0 |  0.00
-Modify  | 1.3176     | 1.3183     | 1.3189     |   0.0 | 42.04
-Other   |            | 0.0004753  |            |       |  0.02
+Pair    | 0.8105     | 0.82543    | 0.84031    |   1.4 | 53.82
+Neigh   | 0.041129   | 0.041436   | 0.041966   |   0.2 |  2.70
+Comm    | 0.0019875  | 0.016866   | 0.031795   |   9.9 |  1.10
+Output  | 3.2672e-05 | 3.6427e-05 | 4.734e-05  |   0.0 |  0.00
+Modify  | 0.64934    | 0.64987    | 0.65017    |   0.0 | 42.37
+Other   |            | 0.0001691  |            |       |  0.01
 
 Nlocal:            750 ave         760 max         735 min
 Histogram: 1 0 0 0 1 0 0 0 0 2
@@ -123,4 +111,4 @@ Total # of neighbors = 1108044
 Ave neighs/atom = 369.348
 Neighbor list builds = 2
 Dangerous builds = 0
-Total wall time: 0:00:03
+Total wall time: 0:00:01