From c2d0734bc46439852fe5615d585d2aae3fd0f5ce Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 7 Mar 2023 14:36:56 -0500
Subject: [PATCH] rerun updated examples and record log files

---
 examples/PACKAGES/dielectric/in.nopbc         |   2 +-
 .../dielectric/log.07Mar23.confined.dof.g++.1 | 192 ++++++++++++++++++
 .../dielectric/log.07Mar23.confined.dof.g++.4 | 192 ++++++++++++++++++
 .../log.07Mar23.confined.gmres.g++.1          |   8 +-
 .../log.07Mar23.confined.gmres.g++.4          |   8 +-
 .../dielectric/log.07Mar23.confined.icc.g++.1 |   6 +-
 .../dielectric/log.07Mar23.confined.icc.g++.4 |   8 +-
 .../dielectric/log.07Mar23.nopbc.dof.g++.1    | 136 +++++++++++++
 .../dielectric/log.07Mar23.nopbc.dof.g++.4    | 136 +++++++++++++
 .../dielectric/log.07Mar23.nopbc.gmres.g++.1  |  26 +--
 .../dielectric/log.07Mar23.nopbc.gmres.g++.4  |  30 +--
 .../dielectric/log.07Mar23.nopbc.icc.g++.1    |  28 +--
 .../dielectric/log.07Mar23.nopbc.icc.g++.4    |  30 +--
 13 files changed, 729 insertions(+), 73 deletions(-)
 create mode 100644 examples/PACKAGES/dielectric/log.07Mar23.confined.dof.g++.1
 create mode 100644 examples/PACKAGES/dielectric/log.07Mar23.confined.dof.g++.4
 create mode 100644 examples/PACKAGES/dielectric/log.07Mar23.nopbc.dof.g++.1
 create mode 100644 examples/PACKAGES/dielectric/log.07Mar23.nopbc.dof.g++.4

diff --git a/examples/PACKAGES/dielectric/in.nopbc b/examples/PACKAGES/dielectric/in.nopbc
index e6f63f3444..cbb0d45377 100644
--- a/examples/PACKAGES/dielectric/in.nopbc
+++ b/examples/PACKAGES/dielectric/in.nopbc
@@ -27,7 +27,7 @@ neigh_modify    one 5000
 #compute         ef all efield/atom
 #dump            1 all custom 100 all.dump id mol type q x y z #c_ef[1] c_ef[2] c_ef[3]
 #
-dump            2 interface custom 100 interface.dump id mol type q x y z #c_ef[1] c_ef[2] c_ef[3]
+#dump            2 interface custom 100 interface.dump id mol type q x y z #c_ef[1] c_ef[2] c_ef[3]
 #dump_modify     1 sort id
 
 fix             1 ions nve
diff --git a/examples/PACKAGES/dielectric/log.07Mar23.confined.dof.g++.1 b/examples/PACKAGES/dielectric/log.07Mar23.confined.dof.g++.1
new file mode 100644
index 0000000000..2634bf3232
--- /dev/null
+++ b/examples/PACKAGES/dielectric/log.07Mar23.confined.dof.g++.1
@@ -0,0 +1,192 @@
+LAMMPS (8 Feb 2023)
+  using 1 OpenMP thread(s) per MPI task
+# Two ions, a cation and an anion, confined between two interfaces: epsilon1 | epsilon2  | epsilon1
+# The interface normal vectors should be consistent with ed, pointing from region with epsilon1 to that with epsilon2
+# bottom interface: n = (0, 0, 1)
+# top interface:    n = (0, 0, -1)
+# so that ed's are the same for both interfaces
+
+# Dielectric constants can be set to be different from the input data file
+
+variable epsilon1 index 20
+variable epsilon2 index 10
+
+variable    data index data.confined
+
+newton off
+units       lj
+atom_style  dielectric
+atom_modify map array
+dimension   3
+boundary    p p f
+
+variable    method index gmres  # gmres = BEM/GMRES
+                                # icc   = BEM/ICC*
+                                # dof   = Direct optimization of the functional
+                                # none
+
+# compute the relevant values for the interface particles
+
+variable ed      equal "v_epsilon2 - v_epsilon1"
+variable em      equal "(v_epsilon2 + v_epsilon1)/2"
+variable epsilon equal 1.0                             # epsilon at the patch, not used for now
+variable area    equal 0.866                           # patch area, same as in the data file
+
+read_data   ${data}
+read_data   data.confined
+Reading data file ...
+  orthogonal box = (0 0 0) to (40.000006 43.301277 40)
+  1 by 1 by 1 MPI processor grid
+WARNING: Atom style in data file differs from currently defined atom style (src/read_data.cpp:620)
+  reading atoms ...
+  4002 atoms
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     0 = max # of 1-2 neighbors
+     0 = max # of 1-3 neighbors
+     0 = max # of 1-4 neighbors
+     1 = max # of special neighbors
+  special bonds CPU = 0.001 seconds
+  read_data CPU = 0.013 seconds
+
+group interface type 1
+4000 atoms in group interface
+group ions type 2 3
+2 atoms in group ions
+
+group cations type 2
+1 atoms in group cations
+group anions  type 3
+1 atoms in group anions
+
+# set the dielectric constant of the medium where the ions reside
+
+set group cations epsilon ${epsilon2}
+set group cations epsilon 10
+Setting atom values ...
+  1 settings made for epsilon
+set group anions  epsilon ${epsilon2}
+set group anions  epsilon 10
+Setting atom values ...
+  1 settings made for epsilon
+
+pair_style      lj/cut/coul/long/dielectric 1.122 10.0
+pair_coeff      * * 1.0 1.0
+pair_coeff      1 1 0.0 1.0
+
+kspace_style    pppm/dielectric 0.0001
+kspace_modify   slab 3.0
+
+neigh_modify    every 1 delay 0 check yes one 5000
+
+#compute         ef all efield/atom
+#dump            1 all custom 100 all.dump id mol type q x y z #fx fy fz c_ef[1] c_ef[2] c_ef[3]
+#dump            2 interface custom 100 interface.dump id mol type q x y z #fx fy fz c_ef[1] c_ef[2] c_ef[3]
+#dump_modify     1 sort id
+
+#dump            3 ions custom 100 ions.dump id mol type q x y z fx fy fz #c_ef[1] c_ef[2] c_ef[3]
+
+fix             1 ions nve
+
+# fix modify is used to set the properties of the interface particle group
+
+if "${method} == gmres" then   "fix             3 interface polarize/bem/gmres 1 1.0e-4"   "fix_modify      3 itr_max 50 dielectrics ${ed} ${em} ${epsilon} ${area} NULL" elif "${method} == icc"  "fix             3 interface polarize/bem/icc 1 1.0e-4"   "fix_modify      3 itr_max 50 dielectrics ${ed} ${em} ${epsilon} ${area} NULL" elif "${method} == dof"   "fix             3 interface polarize/functional 1 0.0001"   "fix_modify      3 dielectrics ${ed} ${em} ${epsilon} ${area} NULL" else   "print 'Unsupported polarization solver' "
+fix             3 interface polarize/functional 1 0.0001
+fix_modify      3 dielectrics ${ed} ${em} ${epsilon} ${area} NULL
+fix_modify      3 dielectrics -10 ${em} ${epsilon} ${area} NULL
+fix_modify      3 dielectrics -10 15 ${epsilon} ${area} NULL
+fix_modify      3 dielectrics -10 15 1 ${area} NULL
+fix_modify      3 dielectrics -10 15 1 0.866 NULL
+
+thermo          1000
+thermo_style    custom step evdwl ecoul elong epair #f_3
+thermo_modify   flush yes
+
+run             0
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Your simulation uses code contributions which should be cited:
+
+- DIELECTRIC package: doi:10.1016/j.cpc.2019.03.006
+
+@Article{TrungCPC19,
+ author = {Trung Dac Nguyen and Honghao Li and Debarshee Bagchi and   Francisco J. Solis and Olvera de la Cruz, Monica}
+ title = {Incorporating Surface Polarization Effects Into Large-Scale
+   Coarse-Grained Molecular Dynamics Simulation},
+ journal = {Comput.\ Phys.\ Commun.},
+ year =    2019,
+ volume =  241,
+ pages =   {80--91}
+}
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+PPPM initialization ...
+  using 12-bit tables for long-range coulomb (src/kspace.cpp:342)
+  G vector (1/distance) = 0.24260797
+  grid = 12 12 36
+  stencil order = 5
+  estimated absolute RMS force accuracy = 2.5219574e-07
+  estimated relative force accuracy = 2.5219574e-07
+  using double precision KISS FFT
+  3d grid and FFT values/proc = 10982 5184
+Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
+Direct solver using a variational approach for 4000 induced charges
+Neighbor list info ...
+  update: every = 1 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 5000, page size: 100000
+  master list distance cutoff = 10.3
+  ghost atom cutoff = 10.3
+  binsize = 5.15, bins = 8 9 8
+  2 neighbor lists, perpetual/occasional/extra = 2 0 0
+  (1) pair lj/cut/coul/long/dielectric, perpetual
+      attributes: full, newton off
+      pair build: full/bin
+      stencil: full/bin/3d
+      bin: standard
+  (2) fix polarize/functional, perpetual, copy from (1)
+      attributes: full, newton off
+      pair build: copy
+      stencil: none
+      bin: none
+Per MPI rank memory allocation (min/avg/max) = 753.9 | 753.9 | 753.9 Mbytes
+   Step         E_vdwl         E_coul         E_long         E_pair    
+         0   0              0             -1.8534698e-05 -1.8534698e-05
+Loop time of 1.622e-06 on 1 procs for 0 steps with 4002 atoms
+
+185.0% 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          | 0          | 0          |   0.0 |  0.00
+Bond    | 0          | 0          | 0          |   0.0 |  0.00
+Kspace  | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 1.622e-06  |            |       |100.00
+
+Nlocal:           4002 ave        4002 max        4002 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:           4832 ave        4832 max        4832 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:              0 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs:  1.51316e+06 ave 1.51316e+06 max 1.51316e+06 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 1513160
+Ave neighs/atom = 378.10095
+Ave special neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+
+
+
+
+
+Total wall time: 0:00:05
diff --git a/examples/PACKAGES/dielectric/log.07Mar23.confined.dof.g++.4 b/examples/PACKAGES/dielectric/log.07Mar23.confined.dof.g++.4
new file mode 100644
index 0000000000..7ece331863
--- /dev/null
+++ b/examples/PACKAGES/dielectric/log.07Mar23.confined.dof.g++.4
@@ -0,0 +1,192 @@
+LAMMPS (8 Feb 2023)
+  using 1 OpenMP thread(s) per MPI task
+# Two ions, a cation and an anion, confined between two interfaces: epsilon1 | epsilon2  | epsilon1
+# The interface normal vectors should be consistent with ed, pointing from region with epsilon1 to that with epsilon2
+# bottom interface: n = (0, 0, 1)
+# top interface:    n = (0, 0, -1)
+# so that ed's are the same for both interfaces
+
+# Dielectric constants can be set to be different from the input data file
+
+variable epsilon1 index 20
+variable epsilon2 index 10
+
+variable    data index data.confined
+
+newton off
+units       lj
+atom_style  dielectric
+atom_modify map array
+dimension   3
+boundary    p p f
+
+variable    method index gmres  # gmres = BEM/GMRES
+                                # icc   = BEM/ICC*
+                                # dof   = Direct optimization of the functional
+                                # none
+
+# compute the relevant values for the interface particles
+
+variable ed      equal "v_epsilon2 - v_epsilon1"
+variable em      equal "(v_epsilon2 + v_epsilon1)/2"
+variable epsilon equal 1.0                             # epsilon at the patch, not used for now
+variable area    equal 0.866                           # patch area, same as in the data file
+
+read_data   ${data}
+read_data   data.confined
+Reading data file ...
+  orthogonal box = (0 0 0) to (40.000006 43.301277 40)
+  2 by 2 by 1 MPI processor grid
+WARNING: Atom style in data file differs from currently defined atom style (src/read_data.cpp:620)
+  reading atoms ...
+  4002 atoms
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     0 = max # of 1-2 neighbors
+     0 = max # of 1-3 neighbors
+     0 = max # of 1-4 neighbors
+     1 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.013 seconds
+
+group interface type 1
+4000 atoms in group interface
+group ions type 2 3
+2 atoms in group ions
+
+group cations type 2
+1 atoms in group cations
+group anions  type 3
+1 atoms in group anions
+
+# set the dielectric constant of the medium where the ions reside
+
+set group cations epsilon ${epsilon2}
+set group cations epsilon 10
+Setting atom values ...
+  1 settings made for epsilon
+set group anions  epsilon ${epsilon2}
+set group anions  epsilon 10
+Setting atom values ...
+  1 settings made for epsilon
+
+pair_style      lj/cut/coul/long/dielectric 1.122 10.0
+pair_coeff      * * 1.0 1.0
+pair_coeff      1 1 0.0 1.0
+
+kspace_style    pppm/dielectric 0.0001
+kspace_modify   slab 3.0
+
+neigh_modify    every 1 delay 0 check yes one 5000
+
+#compute         ef all efield/atom
+#dump            1 all custom 100 all.dump id mol type q x y z #fx fy fz c_ef[1] c_ef[2] c_ef[3]
+#dump            2 interface custom 100 interface.dump id mol type q x y z #fx fy fz c_ef[1] c_ef[2] c_ef[3]
+#dump_modify     1 sort id
+
+#dump            3 ions custom 100 ions.dump id mol type q x y z fx fy fz #c_ef[1] c_ef[2] c_ef[3]
+
+fix             1 ions nve
+
+# fix modify is used to set the properties of the interface particle group
+
+if "${method} == gmres" then   "fix             3 interface polarize/bem/gmres 1 1.0e-4"   "fix_modify      3 itr_max 50 dielectrics ${ed} ${em} ${epsilon} ${area} NULL" elif "${method} == icc"  "fix             3 interface polarize/bem/icc 1 1.0e-4"   "fix_modify      3 itr_max 50 dielectrics ${ed} ${em} ${epsilon} ${area} NULL" elif "${method} == dof"   "fix             3 interface polarize/functional 1 0.0001"   "fix_modify      3 dielectrics ${ed} ${em} ${epsilon} ${area} NULL" else   "print 'Unsupported polarization solver' "
+fix             3 interface polarize/functional 1 0.0001
+fix_modify      3 dielectrics ${ed} ${em} ${epsilon} ${area} NULL
+fix_modify      3 dielectrics -10 ${em} ${epsilon} ${area} NULL
+fix_modify      3 dielectrics -10 15 ${epsilon} ${area} NULL
+fix_modify      3 dielectrics -10 15 1 ${area} NULL
+fix_modify      3 dielectrics -10 15 1 0.866 NULL
+
+thermo          1000
+thermo_style    custom step evdwl ecoul elong epair #f_3
+thermo_modify   flush yes
+
+run             0
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Your simulation uses code contributions which should be cited:
+
+- DIELECTRIC package: doi:10.1016/j.cpc.2019.03.006
+
+@Article{TrungCPC19,
+ author = {Trung Dac Nguyen and Honghao Li and Debarshee Bagchi and   Francisco J. Solis and Olvera de la Cruz, Monica}
+ title = {Incorporating Surface Polarization Effects Into Large-Scale
+   Coarse-Grained Molecular Dynamics Simulation},
+ journal = {Comput.\ Phys.\ Commun.},
+ year =    2019,
+ volume =  241,
+ pages =   {80--91}
+}
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+PPPM initialization ...
+  using 12-bit tables for long-range coulomb (src/kspace.cpp:342)
+  G vector (1/distance) = 0.24260797
+  grid = 12 12 36
+  stencil order = 5
+  estimated absolute RMS force accuracy = 2.5219574e-07
+  estimated relative force accuracy = 2.5219574e-07
+  using double precision KISS FFT
+  3d grid and FFT values/proc = 4598 1296
+Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
+Direct solver using a variational approach for 4000 induced charges
+Neighbor list info ...
+  update: every = 1 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 5000, page size: 100000
+  master list distance cutoff = 10.3
+  ghost atom cutoff = 10.3
+  binsize = 5.15, bins = 8 9 8
+  2 neighbor lists, perpetual/occasional/extra = 2 0 0
+  (1) pair lj/cut/coul/long/dielectric, perpetual
+      attributes: full, newton off
+      pair build: full/bin
+      stencil: full/bin/3d
+      bin: standard
+  (2) fix polarize/functional, perpetual, copy from (1)
+      attributes: full, newton off
+      pair build: copy
+      stencil: none
+      bin: none
+Per MPI rank memory allocation (min/avg/max) = 744 | 744 | 744 Mbytes
+   Step         E_vdwl         E_coul         E_long         E_pair    
+         0   0              0             -1.8534698e-05 -1.8534698e-05
+Loop time of 2.36225e-06 on 4 procs for 0 steps with 4002 atoms
+
+148.2% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Bond    | 0          | 0          | 0          |   0.0 |  0.00
+Kspace  | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 2.362e-06  |            |       |100.00
+
+Nlocal:         1000.5 ave        1001 max        1000 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+Nghost:         2889.5 ave        2890 max        2889 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+Neighs:              0 ave           0 max           0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs:       378290 ave      378465 max      378117 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+
+Total # of neighbors = 1513160
+Ave neighs/atom = 378.10095
+Ave special neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+
+
+
+
+
+Total wall time: 0:00:02
diff --git a/examples/PACKAGES/dielectric/log.07Mar23.confined.gmres.g++.1 b/examples/PACKAGES/dielectric/log.07Mar23.confined.gmres.g++.1
index ca0c22e5d3..5b6461dcdb 100644
--- a/examples/PACKAGES/dielectric/log.07Mar23.confined.gmres.g++.1
+++ b/examples/PACKAGES/dielectric/log.07Mar23.confined.gmres.g++.1
@@ -47,7 +47,7 @@ Finding 1-2 1-3 1-4 neighbors ...
      0 = max # of 1-3 neighbors
      0 = max # of 1-4 neighbors
      1 = max # of special neighbors
-  special bonds CPU = 0.001 seconds
+  special bonds CPU = 0.000 seconds
   read_data CPU = 0.013 seconds
 
 group interface type 1
@@ -149,9 +149,9 @@ Neighbor list info ...
 Per MPI rank memory allocation (min/avg/max) = 381.6 | 381.6 | 381.6 Mbytes
    Step         E_vdwl         E_coul         E_long         E_pair    
          0   0             -1.7228107e-08 -1.8534756e-05 -1.8551984e-05
-Loop time of 1.872e-06 on 1 procs for 0 steps with 4002 atoms
+Loop time of 1.939e-06 on 1 procs for 0 steps with 4002 atoms
 
-160.3% CPU use with 1 MPI tasks x 1 OpenMP threads
+103.1% CPU use with 1 MPI tasks x 1 OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
@@ -163,7 +163,7 @@ Neigh   | 0          | 0          | 0          |   0.0 |  0.00
 Comm    | 0          | 0          | 0          |   0.0 |  0.00
 Output  | 0          | 0          | 0          |   0.0 |  0.00
 Modify  | 0          | 0          | 0          |   0.0 |  0.00
-Other   |            | 1.872e-06  |            |       |100.00
+Other   |            | 1.939e-06  |            |       |100.00
 
 Nlocal:           4002 ave        4002 max        4002 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/PACKAGES/dielectric/log.07Mar23.confined.gmres.g++.4 b/examples/PACKAGES/dielectric/log.07Mar23.confined.gmres.g++.4
index f4e855ad42..fa59c736d4 100644
--- a/examples/PACKAGES/dielectric/log.07Mar23.confined.gmres.g++.4
+++ b/examples/PACKAGES/dielectric/log.07Mar23.confined.gmres.g++.4
@@ -48,7 +48,7 @@ Finding 1-2 1-3 1-4 neighbors ...
      0 = max # of 1-4 neighbors
      1 = max # of special neighbors
   special bonds CPU = 0.001 seconds
-  read_data CPU = 0.011 seconds
+  read_data CPU = 0.012 seconds
 
 group interface type 1
 4000 atoms in group interface
@@ -149,9 +149,9 @@ Neighbor list info ...
 Per MPI rank memory allocation (min/avg/max) = 376.2 | 376.2 | 376.2 Mbytes
    Step         E_vdwl         E_coul         E_long         E_pair    
          0   0             -1.7228107e-08 -1.8534756e-05 -1.8551984e-05
-Loop time of 1.49983e-05 on 4 procs for 0 steps with 4002 atoms
+Loop time of 1.6531e-05 on 4 procs for 0 steps with 4002 atoms
 
-85.0% CPU use with 4 MPI tasks x 1 OpenMP threads
+102.8% CPU use with 4 MPI tasks x 1 OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
@@ -163,7 +163,7 @@ Neigh   | 0          | 0          | 0          |   0.0 |  0.00
 Comm    | 0          | 0          | 0          |   0.0 |  0.00
 Output  | 0          | 0          | 0          |   0.0 |  0.00
 Modify  | 0          | 0          | 0          |   0.0 |  0.00
-Other   |            | 1.5e-05    |            |       |100.00
+Other   |            | 1.653e-05  |            |       |100.00
 
 Nlocal:         1000.5 ave        1001 max        1000 min
 Histogram: 2 0 0 0 0 0 0 0 0 2
diff --git a/examples/PACKAGES/dielectric/log.07Mar23.confined.icc.g++.1 b/examples/PACKAGES/dielectric/log.07Mar23.confined.icc.g++.1
index 9c1ab22f90..d63235cff1 100644
--- a/examples/PACKAGES/dielectric/log.07Mar23.confined.icc.g++.1
+++ b/examples/PACKAGES/dielectric/log.07Mar23.confined.icc.g++.1
@@ -151,9 +151,9 @@ Neighbor list info ...
 Per MPI rank memory allocation (min/avg/max) = 14.99 | 14.99 | 14.99 Mbytes
    Step         E_vdwl         E_coul         E_long         E_pair    
          0   0             -1.7228514e-08 -1.8534756e-05 -1.8551985e-05
-Loop time of 1.573e-06 on 1 procs for 0 steps with 4002 atoms
+Loop time of 1.823e-06 on 1 procs for 0 steps with 4002 atoms
 
-190.7% CPU use with 1 MPI tasks x 1 OpenMP threads
+109.7% CPU use with 1 MPI tasks x 1 OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
@@ -165,7 +165,7 @@ Neigh   | 0          | 0          | 0          |   0.0 |  0.00
 Comm    | 0          | 0          | 0          |   0.0 |  0.00
 Output  | 0          | 0          | 0          |   0.0 |  0.00
 Modify  | 0          | 0          | 0          |   0.0 |  0.00
-Other   |            | 1.573e-06  |            |       |100.00
+Other   |            | 1.823e-06  |            |       |100.00
 
 Nlocal:           4002 ave        4002 max        4002 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/PACKAGES/dielectric/log.07Mar23.confined.icc.g++.4 b/examples/PACKAGES/dielectric/log.07Mar23.confined.icc.g++.4
index c60b803cd1..e908ce82f9 100644
--- a/examples/PACKAGES/dielectric/log.07Mar23.confined.icc.g++.4
+++ b/examples/PACKAGES/dielectric/log.07Mar23.confined.icc.g++.4
@@ -47,7 +47,7 @@ Finding 1-2 1-3 1-4 neighbors ...
      0 = max # of 1-3 neighbors
      0 = max # of 1-4 neighbors
      1 = max # of special neighbors
-  special bonds CPU = 0.001 seconds
+  special bonds CPU = 0.000 seconds
   read_data CPU = 0.012 seconds
 
 group interface type 1
@@ -151,9 +151,9 @@ Neighbor list info ...
 Per MPI rank memory allocation (min/avg/max) = 9.647 | 9.647 | 9.647 Mbytes
    Step         E_vdwl         E_coul         E_long         E_pair    
          0   0             -1.7228514e-08 -1.8534756e-05 -1.8551985e-05
-Loop time of 1.23127e-05 on 4 procs for 0 steps with 4002 atoms
+Loop time of 2.29425e-06 on 4 procs for 0 steps with 4002 atoms
 
-103.6% CPU use with 4 MPI tasks x 1 OpenMP threads
+141.7% CPU use with 4 MPI tasks x 1 OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
@@ -165,7 +165,7 @@ Neigh   | 0          | 0          | 0          |   0.0 |  0.00
 Comm    | 0          | 0          | 0          |   0.0 |  0.00
 Output  | 0          | 0          | 0          |   0.0 |  0.00
 Modify  | 0          | 0          | 0          |   0.0 |  0.00
-Other   |            | 1.231e-05  |            |       |100.00
+Other   |            | 2.294e-06  |            |       |100.00
 
 Nlocal:         1000.5 ave        1001 max        1000 min
 Histogram: 2 0 0 0 0 0 0 0 0 2
diff --git a/examples/PACKAGES/dielectric/log.07Mar23.nopbc.dof.g++.1 b/examples/PACKAGES/dielectric/log.07Mar23.nopbc.dof.g++.1
new file mode 100644
index 0000000000..f964d4d8f4
--- /dev/null
+++ b/examples/PACKAGES/dielectric/log.07Mar23.nopbc.dof.g++.1
@@ -0,0 +1,136 @@
+LAMMPS (8 Feb 2023)
+  using 1 OpenMP thread(s) per MPI task
+# Interface
+newton off
+units       lj
+atom_style  dielectric
+atom_modify map array
+dimension   3
+boundary    f f f
+
+variable    method index gmres  # gmres = BEM/GMRES
+                                # icc   = BEM/ICC*
+                                # dof   = Direct optimization of the functional
+                                # none
+
+variable    data index data.sphere
+
+read_data   ${data}
+read_data   data.sphere
+Reading data file ...
+  orthogonal box = (0 0 0) to (100 100 100)
+  1 by 1 by 1 MPI processor grid
+WARNING: Atom style in data file differs from currently defined atom style (src/read_data.cpp:620)
+  reading atoms ...
+  643 atoms
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     0 = max # of 1-2 neighbors
+     0 = max # of 1-3 neighbors
+     0 = max # of 1-4 neighbors
+     1 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.004 seconds
+
+group interface type 1
+642 atoms in group interface
+group ions type 2 3
+1 atoms in group ions
+
+pair_style      lj/cut/coul/cut/dielectric 1.122 20.0
+pair_coeff      * * 1.0 1.0
+pair_coeff      1 1 0.0 1.0
+
+neigh_modify    one 5000
+
+#compute         ef all efield/atom
+#dump            1 all custom 100 all.dump id mol type q x y z #c_ef[1] c_ef[2] c_ef[3]
+#
+#dump            2 interface custom 100 interface.dump id mol type q x y z #c_ef[1] c_ef[2] c_ef[3]
+#dump_modify     1 sort id
+
+fix             1 ions nve
+
+if "${method} == gmres" then   "fix             3 interface polarize/bem/gmres 1 1.0e-4" elif "${method} == icc"  "fix             3 interface polarize/bem/icc 1 1.0e-4" elif "${method} == dof"   "fix             3 interface polarize/functional 1 1.0e-4" else   "print 'Unsupported method for polarization' "
+fix             3 interface polarize/functional 1 1.0e-4
+
+thermo          1000
+thermo_style    custom step evdwl ecoul elong epair
+thermo_modify   flush yes
+
+run             0
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Your simulation uses code contributions which should be cited:
+
+- DIELECTRIC package: doi:10.1016/j.cpc.2019.03.006
+
+@Article{TrungCPC19,
+ author = {Trung Dac Nguyen and Honghao Li and Debarshee Bagchi and   Francisco J. Solis and Olvera de la Cruz, Monica}
+ title = {Incorporating Surface Polarization Effects Into Large-Scale
+   Coarse-Grained Molecular Dynamics Simulation},
+ journal = {Comput.\ Phys.\ Commun.},
+ year =    2019,
+ volume =  241,
+ pages =   {80--91}
+}
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
+Direct solver using a variational approach for 642 induced charges
+Neighbor list info ...
+  update: every = 1 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 5000, page size: 100000
+  master list distance cutoff = 20.3
+  ghost atom cutoff = 20.3
+  binsize = 10.15, bins = 10 10 10
+  2 neighbor lists, perpetual/occasional/extra = 2 0 0
+  (1) pair lj/cut/coul/cut/dielectric, perpetual
+      attributes: full, newton off
+      pair build: full/bin
+      stencil: full/bin/3d
+      bin: standard
+  (2) fix polarize/functional, perpetual, copy from (1)
+      attributes: full, newton off
+      pair build: copy
+      stencil: none
+      bin: none
+Per MPI rank memory allocation (min/avg/max) = 29.83 | 29.83 | 29.83 Mbytes
+   Step         E_vdwl         E_coul         E_long         E_pair    
+         0   0             -0.011053355    0             -0.011053355  
+Loop time of 1.691e-06 on 1 procs for 0 steps with 643 atoms
+
+177.4% 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          | 0          | 0          |   0.0 |  0.00
+Bond    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 1.691e-06  |            |       |100.00
+
+Nlocal:            643 ave         643 max         643 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:              0 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:              0 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs:       412806 ave      412806 max      412806 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 412806
+Ave neighs/atom = 642
+Ave special neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+
+
+
+Total wall time: 0:00:02
diff --git a/examples/PACKAGES/dielectric/log.07Mar23.nopbc.dof.g++.4 b/examples/PACKAGES/dielectric/log.07Mar23.nopbc.dof.g++.4
new file mode 100644
index 0000000000..f1848bd130
--- /dev/null
+++ b/examples/PACKAGES/dielectric/log.07Mar23.nopbc.dof.g++.4
@@ -0,0 +1,136 @@
+LAMMPS (8 Feb 2023)
+  using 1 OpenMP thread(s) per MPI task
+# Interface
+newton off
+units       lj
+atom_style  dielectric
+atom_modify map array
+dimension   3
+boundary    f f f
+
+variable    method index gmres  # gmres = BEM/GMRES
+                                # icc   = BEM/ICC*
+                                # dof   = Direct optimization of the functional
+                                # none
+
+variable    data index data.sphere
+
+read_data   ${data}
+read_data   data.sphere
+Reading data file ...
+  orthogonal box = (0 0 0) to (100 100 100)
+  1 by 2 by 2 MPI processor grid
+WARNING: Atom style in data file differs from currently defined atom style (src/read_data.cpp:620)
+  reading atoms ...
+  643 atoms
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     0 = max # of 1-2 neighbors
+     0 = max # of 1-3 neighbors
+     0 = max # of 1-4 neighbors
+     1 = max # of special neighbors
+  special bonds CPU = 0.001 seconds
+  read_data CPU = 0.004 seconds
+
+group interface type 1
+642 atoms in group interface
+group ions type 2 3
+1 atoms in group ions
+
+pair_style      lj/cut/coul/cut/dielectric 1.122 20.0
+pair_coeff      * * 1.0 1.0
+pair_coeff      1 1 0.0 1.0
+
+neigh_modify    one 5000
+
+#compute         ef all efield/atom
+#dump            1 all custom 100 all.dump id mol type q x y z #c_ef[1] c_ef[2] c_ef[3]
+#
+#dump            2 interface custom 100 interface.dump id mol type q x y z #c_ef[1] c_ef[2] c_ef[3]
+#dump_modify     1 sort id
+
+fix             1 ions nve
+
+if "${method} == gmres" then   "fix             3 interface polarize/bem/gmres 1 1.0e-4" elif "${method} == icc"  "fix             3 interface polarize/bem/icc 1 1.0e-4" elif "${method} == dof"   "fix             3 interface polarize/functional 1 1.0e-4" else   "print 'Unsupported method for polarization' "
+fix             3 interface polarize/functional 1 1.0e-4
+
+thermo          1000
+thermo_style    custom step evdwl ecoul elong epair
+thermo_modify   flush yes
+
+run             0
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Your simulation uses code contributions which should be cited:
+
+- DIELECTRIC package: doi:10.1016/j.cpc.2019.03.006
+
+@Article{TrungCPC19,
+ author = {Trung Dac Nguyen and Honghao Li and Debarshee Bagchi and   Francisco J. Solis and Olvera de la Cruz, Monica}
+ title = {Incorporating Surface Polarization Effects Into Large-Scale
+   Coarse-Grained Molecular Dynamics Simulation},
+ journal = {Comput.\ Phys.\ Commun.},
+ year =    2019,
+ volume =  241,
+ pages =   {80--91}
+}
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
+Direct solver using a variational approach for 642 induced charges
+Neighbor list info ...
+  update: every = 1 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 5000, page size: 100000
+  master list distance cutoff = 20.3
+  ghost atom cutoff = 20.3
+  binsize = 10.15, bins = 10 10 10
+  2 neighbor lists, perpetual/occasional/extra = 2 0 0
+  (1) pair lj/cut/coul/cut/dielectric, perpetual
+      attributes: full, newton off
+      pair build: full/bin
+      stencil: full/bin/3d
+      bin: standard
+  (2) fix polarize/functional, perpetual, copy from (1)
+      attributes: full, newton off
+      pair build: copy
+      stencil: none
+      bin: none
+Per MPI rank memory allocation (min/avg/max) = 26.9 | 27.48 | 27.67 Mbytes
+   Step         E_vdwl         E_coul         E_long         E_pair    
+         0   0             -0.011053355    0             -0.011053355  
+Loop time of 2.96225e-06 on 4 procs for 0 steps with 643 atoms
+
+143.5% 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          | 0          | 0          |   0.0 |  0.00
+Bond    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 2.962e-06  |            |       |100.00
+
+Nlocal:         160.75 ave         178 max         145 min
+Histogram: 1 0 0 0 2 0 0 0 0 1
+Nghost:         482.25 ave         498 max         465 min
+Histogram: 1 0 0 0 0 2 0 0 0 1
+Neighs:              0 ave           0 max           0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs:       103202 ave      114276 max       93090 min
+Histogram: 1 0 0 0 2 0 0 0 0 1
+
+Total # of neighbors = 412806
+Ave neighs/atom = 642
+Ave special neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+
+
+
+Total wall time: 0:00:01
diff --git a/examples/PACKAGES/dielectric/log.07Mar23.nopbc.gmres.g++.1 b/examples/PACKAGES/dielectric/log.07Mar23.nopbc.gmres.g++.1
index 08cbbb2b7d..77e448b807 100644
--- a/examples/PACKAGES/dielectric/log.07Mar23.nopbc.gmres.g++.1
+++ b/examples/PACKAGES/dielectric/log.07Mar23.nopbc.gmres.g++.1
@@ -22,7 +22,7 @@ Reading data file ...
   1 by 1 by 1 MPI processor grid
 WARNING: Atom style in data file differs from currently defined atom style (src/read_data.cpp:620)
   reading atoms ...
-  2563 atoms
+  643 atoms
 Finding 1-2 1-3 1-4 neighbors ...
   special bond factors lj:    0        0        0       
   special bond factors coul:  0        0        0       
@@ -31,10 +31,10 @@ Finding 1-2 1-3 1-4 neighbors ...
      0 = max # of 1-4 neighbors
      1 = max # of special neighbors
   special bonds CPU = 0.000 seconds
-  read_data CPU = 0.011 seconds
+  read_data CPU = 0.004 seconds
 
 group interface type 1
-2562 atoms in group interface
+642 atoms in group interface
 group ions type 2 3
 1 atoms in group ions
 
@@ -80,7 +80,7 @@ Your simulation uses code contributions which should be cited:
 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
 
 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
-BEM/GMRES solver for 2562 induced charges using maximum 2561 q-vectors
+BEM/GMRES solver for 642 induced charges using maximum 641 q-vectors
 Neighbor list info ...
   update: every = 1 steps, delay = 0 steps, check = yes
   max neighbors/atom: 5000, page size: 100000
@@ -93,12 +93,12 @@ Neighbor list info ...
       pair build: full/bin
       stencil: full/bin/3d
       bin: standard
-Per MPI rank memory allocation (min/avg/max) = 183.5 | 183.5 | 183.5 Mbytes
+Per MPI rank memory allocation (min/avg/max) = 18.6 | 18.6 | 18.6 Mbytes
    Step         E_vdwl         E_coul         E_long         E_pair    
-         0   0              2.1870454e-07  0              2.1870454e-07
-Loop time of 1.538e-06 on 1 procs for 0 steps with 2563 atoms
+         0   0             -0.011226675    0             -0.011226675  
+Loop time of 1.659e-06 on 1 procs for 0 steps with 643 atoms
 
-195.1% CPU use with 1 MPI tasks x 1 OpenMP threads
+120.6% CPU use with 1 MPI tasks x 1 OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
@@ -109,19 +109,19 @@ Neigh   | 0          | 0          | 0          |   0.0 |  0.00
 Comm    | 0          | 0          | 0          |   0.0 |  0.00
 Output  | 0          | 0          | 0          |   0.0 |  0.00
 Modify  | 0          | 0          | 0          |   0.0 |  0.00
-Other   |            | 1.538e-06  |            |       |100.00
+Other   |            | 1.659e-06  |            |       |100.00
 
-Nlocal:           2563 ave        2563 max        2563 min
+Nlocal:            643 ave         643 max         643 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
 Nghost:              0 ave           0 max           0 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
 Neighs:              0 ave           0 max           0 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
-FullNghs:  6.56561e+06 ave 6.56561e+06 max 6.56561e+06 min
+FullNghs:       412806 ave      412806 max      412806 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
 
-Total # of neighbors = 6565612
-Ave neighs/atom = 2561.6902
+Total # of neighbors = 412806
+Ave neighs/atom = 642
 Ave special neighs/atom = 0
 Neighbor list builds = 0
 Dangerous builds = 0
diff --git a/examples/PACKAGES/dielectric/log.07Mar23.nopbc.gmres.g++.4 b/examples/PACKAGES/dielectric/log.07Mar23.nopbc.gmres.g++.4
index 060c00a9be..2a7c703e1a 100644
--- a/examples/PACKAGES/dielectric/log.07Mar23.nopbc.gmres.g++.4
+++ b/examples/PACKAGES/dielectric/log.07Mar23.nopbc.gmres.g++.4
@@ -22,7 +22,7 @@ Reading data file ...
   1 by 2 by 2 MPI processor grid
 WARNING: Atom style in data file differs from currently defined atom style (src/read_data.cpp:620)
   reading atoms ...
-  2563 atoms
+  643 atoms
 Finding 1-2 1-3 1-4 neighbors ...
   special bond factors lj:    0        0        0       
   special bond factors coul:  0        0        0       
@@ -30,11 +30,11 @@ Finding 1-2 1-3 1-4 neighbors ...
      0 = max # of 1-3 neighbors
      0 = max # of 1-4 neighbors
      1 = max # of special neighbors
-  special bonds CPU = 0.001 seconds
-  read_data CPU = 0.009 seconds
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.003 seconds
 
 group interface type 1
-2562 atoms in group interface
+642 atoms in group interface
 group ions type 2 3
 1 atoms in group ions
 
@@ -80,7 +80,7 @@ Your simulation uses code contributions which should be cited:
 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
 
 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
-BEM/GMRES solver for 2562 induced charges using maximum 2561 q-vectors
+BEM/GMRES solver for 642 induced charges using maximum 641 q-vectors
 Neighbor list info ...
   update: every = 1 steps, delay = 0 steps, check = yes
   max neighbors/atom: 5000, page size: 100000
@@ -93,12 +93,12 @@ Neighbor list info ...
       pair build: full/bin
       stencil: full/bin/3d
       bin: standard
-Per MPI rank memory allocation (min/avg/max) = 164.6 | 164.7 | 165 Mbytes
+Per MPI rank memory allocation (min/avg/max) = 17.2 | 17.49 | 17.58 Mbytes
    Step         E_vdwl         E_coul         E_long         E_pair    
-         0   0              2.1870454e-07  0              2.1870454e-07
-Loop time of 2.4415e-06 on 4 procs for 0 steps with 2563 atoms
+         0   0             -0.011226675    0             -0.011226675  
+Loop time of 6.7975e-06 on 4 procs for 0 steps with 643 atoms
 
-133.1% CPU use with 4 MPI tasks x 1 OpenMP threads
+80.9% CPU use with 4 MPI tasks x 1 OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
@@ -109,19 +109,19 @@ Neigh   | 0          | 0          | 0          |   0.0 |  0.00
 Comm    | 0          | 0          | 0          |   0.0 |  0.00
 Output  | 0          | 0          | 0          |   0.0 |  0.00
 Modify  | 0          | 0          | 0          |   0.0 |  0.00
-Other   |            | 2.442e-06  |            |       |100.00
+Other   |            | 6.797e-06  |            |       |100.00
 
-Nlocal:         640.75 ave         674 max         609 min
+Nlocal:         160.75 ave         178 max         145 min
 Histogram: 1 0 0 0 2 0 0 0 0 1
-Nghost:        1922.25 ave        1954 max        1889 min
+Nghost:         482.25 ave         498 max         465 min
 Histogram: 1 0 0 0 0 2 0 0 0 1
 Neighs:              0 ave           0 max           0 min
 Histogram: 4 0 0 0 0 0 0 0 0 0
-FullNghs:   1.6414e+06 ave 1.72639e+06 max 1.56007e+06 min
+FullNghs:       103202 ave      114276 max       93090 min
 Histogram: 1 0 0 0 2 0 0 0 0 1
 
-Total # of neighbors = 6565612
-Ave neighs/atom = 2561.6902
+Total # of neighbors = 412806
+Ave neighs/atom = 642
 Ave special neighs/atom = 0
 Neighbor list builds = 0
 Dangerous builds = 0
diff --git a/examples/PACKAGES/dielectric/log.07Mar23.nopbc.icc.g++.1 b/examples/PACKAGES/dielectric/log.07Mar23.nopbc.icc.g++.1
index cdde6a228a..91e9ba130b 100644
--- a/examples/PACKAGES/dielectric/log.07Mar23.nopbc.icc.g++.1
+++ b/examples/PACKAGES/dielectric/log.07Mar23.nopbc.icc.g++.1
@@ -22,7 +22,7 @@ Reading data file ...
   1 by 1 by 1 MPI processor grid
 WARNING: Atom style in data file differs from currently defined atom style (src/read_data.cpp:620)
   reading atoms ...
-  2563 atoms
+  643 atoms
 Finding 1-2 1-3 1-4 neighbors ...
   special bond factors lj:    0        0        0       
   special bond factors coul:  0        0        0       
@@ -31,10 +31,10 @@ Finding 1-2 1-3 1-4 neighbors ...
      0 = max # of 1-4 neighbors
      1 = max # of special neighbors
   special bonds CPU = 0.000 seconds
-  read_data CPU = 0.011 seconds
+  read_data CPU = 0.004 seconds
 
 group interface type 1
-2562 atoms in group interface
+642 atoms in group interface
 group ions type 2 3
 1 atoms in group ions
 
@@ -80,7 +80,7 @@ Your simulation uses code contributions which should be cited:
 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
 
 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
-BEM/ICC solver for 2562 induced charges
+BEM/ICC solver for 642 induced charges
  using pair style lj/cut/coul/cut/dielectric
 Neighbor list info ...
   update: every = 1 steps, delay = 0 steps, check = yes
@@ -94,12 +94,12 @@ Neighbor list info ...
       pair build: full/bin
       stencil: full/bin/3d
       bin: standard
-Per MPI rank memory allocation (min/avg/max) = 32.96 | 32.96 | 32.96 Mbytes
+Per MPI rank memory allocation (min/avg/max) = 8.898 | 8.898 | 8.898 Mbytes
    Step         E_vdwl         E_coul         E_long         E_pair    
-         0   0              2.1870503e-07  0              2.1870503e-07
-Loop time of 1.536e-06 on 1 procs for 0 steps with 2563 atoms
+         0   0             -0.011226707    0             -0.011226707  
+Loop time of 1.532e-06 on 1 procs for 0 steps with 643 atoms
 
-195.3% CPU use with 1 MPI tasks x 1 OpenMP threads
+130.5% CPU use with 1 MPI tasks x 1 OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
@@ -110,23 +110,23 @@ Neigh   | 0          | 0          | 0          |   0.0 |  0.00
 Comm    | 0          | 0          | 0          |   0.0 |  0.00
 Output  | 0          | 0          | 0          |   0.0 |  0.00
 Modify  | 0          | 0          | 0          |   0.0 |  0.00
-Other   |            | 1.536e-06  |            |       |100.00
+Other   |            | 1.532e-06  |            |       |100.00
 
-Nlocal:           2563 ave        2563 max        2563 min
+Nlocal:            643 ave         643 max         643 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
 Nghost:              0 ave           0 max           0 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
 Neighs:              0 ave           0 max           0 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
-FullNghs:  6.56561e+06 ave 6.56561e+06 max 6.56561e+06 min
+FullNghs:       412806 ave      412806 max      412806 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
 
-Total # of neighbors = 6565612
-Ave neighs/atom = 2561.6902
+Total # of neighbors = 412806
+Ave neighs/atom = 642
 Ave special neighs/atom = 0
 Neighbor list builds = 0
 Dangerous builds = 0
 
 
 
-Total wall time: 0:00:01
+Total wall time: 0:00:00
diff --git a/examples/PACKAGES/dielectric/log.07Mar23.nopbc.icc.g++.4 b/examples/PACKAGES/dielectric/log.07Mar23.nopbc.icc.g++.4
index e329d5c958..0d4eaf79ff 100644
--- a/examples/PACKAGES/dielectric/log.07Mar23.nopbc.icc.g++.4
+++ b/examples/PACKAGES/dielectric/log.07Mar23.nopbc.icc.g++.4
@@ -22,7 +22,7 @@ Reading data file ...
   1 by 2 by 2 MPI processor grid
 WARNING: Atom style in data file differs from currently defined atom style (src/read_data.cpp:620)
   reading atoms ...
-  2563 atoms
+  643 atoms
 Finding 1-2 1-3 1-4 neighbors ...
   special bond factors lj:    0        0        0       
   special bond factors coul:  0        0        0       
@@ -30,11 +30,11 @@ Finding 1-2 1-3 1-4 neighbors ...
      0 = max # of 1-3 neighbors
      0 = max # of 1-4 neighbors
      1 = max # of special neighbors
-  special bonds CPU = 0.000 seconds
-  read_data CPU = 0.008 seconds
+  special bonds CPU = 0.001 seconds
+  read_data CPU = 0.004 seconds
 
 group interface type 1
-2562 atoms in group interface
+642 atoms in group interface
 group ions type 2 3
 1 atoms in group ions
 
@@ -80,7 +80,7 @@ Your simulation uses code contributions which should be cited:
 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
 
 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
-BEM/ICC solver for 2562 induced charges
+BEM/ICC solver for 642 induced charges
  using pair style lj/cut/coul/cut/dielectric
 Neighbor list info ...
   update: every = 1 steps, delay = 0 steps, check = yes
@@ -94,12 +94,12 @@ Neighbor list info ...
       pair build: full/bin
       stencil: full/bin/3d
       bin: standard
-Per MPI rank memory allocation (min/avg/max) = 14.03 | 14.12 | 14.41 Mbytes
+Per MPI rank memory allocation (min/avg/max) = 7.496 | 7.783 | 7.878 Mbytes
    Step         E_vdwl         E_coul         E_long         E_pair    
-         0   0              2.1870503e-07  0              2.1870503e-07
-Loop time of 2.408e-06 on 4 procs for 0 steps with 2563 atoms
+         0   0             -0.011226707    0             -0.011226707  
+Loop time of 6.43925e-06 on 4 procs for 0 steps with 643 atoms
 
-135.0% CPU use with 4 MPI tasks x 1 OpenMP threads
+93.2% CPU use with 4 MPI tasks x 1 OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
@@ -110,19 +110,19 @@ Neigh   | 0          | 0          | 0          |   0.0 |  0.00
 Comm    | 0          | 0          | 0          |   0.0 |  0.00
 Output  | 0          | 0          | 0          |   0.0 |  0.00
 Modify  | 0          | 0          | 0          |   0.0 |  0.00
-Other   |            | 2.408e-06  |            |       |100.00
+Other   |            | 6.439e-06  |            |       |100.00
 
-Nlocal:         640.75 ave         674 max         609 min
+Nlocal:         160.75 ave         178 max         145 min
 Histogram: 1 0 0 0 2 0 0 0 0 1
-Nghost:        1922.25 ave        1954 max        1889 min
+Nghost:         482.25 ave         498 max         465 min
 Histogram: 1 0 0 0 0 2 0 0 0 1
 Neighs:              0 ave           0 max           0 min
 Histogram: 4 0 0 0 0 0 0 0 0 0
-FullNghs:   1.6414e+06 ave 1.72639e+06 max 1.56007e+06 min
+FullNghs:       103202 ave      114276 max       93090 min
 Histogram: 1 0 0 0 2 0 0 0 0 1
 
-Total # of neighbors = 6565612
-Ave neighs/atom = 2561.6902
+Total # of neighbors = 412806
+Ave neighs/atom = 642
 Ave special neighs/atom = 0
 Neighbor list builds = 0
 Dangerous builds = 0