patch to add DPD-VV

Collected small changes and bugfixes

bench/log.6Oct16.chain.fixed.icc.1

@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (6 Oct 2016)
 # FENE beadspring benchmark
 
 units		lj
@@ -43,25 +43,25 @@ Neighbor list info ...
   master list distance cutoff = 1.52
   ghost atom cutoff = 1.52
   binsize = 0.76 -> bins = 45 45 45
-Memory usage per processor = 11.5189 Mbytes
+Memory usage per processor = 12.0423 Mbytes
 Step Temp E_pair E_mol TotEng Press 
        0   0.97029772   0.44484087    20.494523    22.394765    4.6721833 
      100    0.9729966    0.4361122    20.507698     22.40326    4.6548819 
-Loop time of 0.978585 on 1 procs for 100 steps with 32000 atoms
+Loop time of 0.977647 on 1 procs for 100 steps with 32000 atoms
 
-Performance: 105948.895 tau/day, 102.188 timesteps/s
+Performance: 106050.541 tau/day, 102.286 timesteps/s
-100.0% CPU use with 1 MPI tasks x no OpenMP threads
+99.9% CPU use with 1 MPI tasks x no OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 0.19562    | 0.19562    | 0.19562    |   0.0 | 19.99
+Pair    | 0.19421    | 0.19421    | 0.19421    |   0.0 | 19.86
-Bond    | 0.087475   | 0.087475   | 0.087475   |   0.0 |  8.94
+Bond    | 0.08741    | 0.08741    | 0.08741    |   0.0 |  8.94
-Neigh   | 0.44861    | 0.44861    | 0.44861    |   0.0 | 45.84
+Neigh   | 0.45791    | 0.45791    | 0.45791    |   0.0 | 46.84
-Comm    | 0.032932   | 0.032932   | 0.032932   |   0.0 |  3.37
+Comm    | 0.032649   | 0.032649   | 0.032649   |   0.0 |  3.34
-Output  | 0.00010395 | 0.00010395 | 0.00010395 |   0.0 |  0.01
+Output  | 0.00012207 | 0.00012207 | 0.00012207 |   0.0 |  0.01
-Modify  | 0.19413    | 0.19413    | 0.19413    |   0.0 | 19.84
+Modify  | 0.18071    | 0.18071    | 0.18071    |   0.0 | 18.48
-Other   |            | 0.01972    |            |       |  2.02
+Other   |            | 0.02464    |            |       |  2.52
 
 Nlocal:    32000 ave 32000 max 32000 min
 Histogram: 1 0 0 0 0 0 0 0 0 0

bench/log.6Oct16.chain.fixed.icc.4

@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (6 Oct 2016)
 # FENE beadspring benchmark
 
 units		lj
@@ -43,25 +43,25 @@ Neighbor list info ...
   master list distance cutoff = 1.52
   ghost atom cutoff = 1.52
   binsize = 0.76 -> bins = 45 45 45
-Memory usage per processor = 3.91518 Mbytes
+Memory usage per processor = 4.14663 Mbytes
 Step Temp E_pair E_mol TotEng Press 
        0   0.97029772   0.44484087    20.494523    22.394765    4.6721833 
      100   0.97145835   0.43803883    20.502691    22.397872     4.626988 
-Loop time of 0.271187 on 4 procs for 100 steps with 32000 atoms
+Loop time of 0.269205 on 4 procs for 100 steps with 32000 atoms
 
-Performance: 382319.453 tau/day, 368.749 timesteps/s
+Performance: 385133.446 tau/day, 371.464 timesteps/s
-99.6% CPU use with 4 MPI tasks x no OpenMP threads
+99.8% CPU use with 4 MPI tasks x no OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 0.048621   | 0.050076   | 0.051229   |   0.4 | 18.47
+Pair    | 0.049383   | 0.049756   | 0.049988   |   0.1 | 18.48
-Bond    | 0.022254   | 0.022942   | 0.023567   |   0.3 |  8.46
+Bond    | 0.022701   | 0.022813   | 0.022872   |   0.0 |  8.47
-Neigh   | 0.11873    | 0.11881    | 0.11887    |   0.0 | 43.81
+Neigh   | 0.11982    | 0.12002    | 0.12018    |   0.0 | 44.58
-Comm    | 0.019066   | 0.021357   | 0.024297   |   1.3 |  7.88
+Comm    | 0.020274   | 0.021077   | 0.022348   |   0.5 |  7.83
-Output  | 5.0068e-05 | 5.5015e-05 | 6.1035e-05 |   0.1 |  0.02
+Output  | 5.3167e-05 | 5.6148e-05 | 6.3181e-05 |   0.1 |  0.02
-Modify  | 0.048737   | 0.050198   | 0.051231   |   0.4 | 18.51
+Modify  | 0.046276   | 0.046809   | 0.047016   |   0.1 | 17.39
-Other   |            | 0.007751   |            |       |  2.86
+Other   |            | 0.008669   |            |       |  3.22
 
 Nlocal:    8000 ave 8030 max 7974 min
 Histogram: 1 0 0 1 0 1 0 0 0 1

bench/log.6Oct16.chain.scaled.icc.4

@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (6 Oct 2016)
 # FENE beadspring benchmark
 
 variable	x index 1
@@ -59,25 +59,25 @@ Neighbor list info ...
   master list distance cutoff = 1.52
   ghost atom cutoff = 1.52
   binsize = 0.76 -> bins = 89 89 45
-Memory usage per processor = 12.8735 Mbytes
+Memory usage per processor = 13.2993 Mbytes
 Step Temp E_pair E_mol TotEng Press 
        0   0.97027498   0.44484087    20.494523    22.394765    4.6721833 
      100   0.97682955   0.44239968    20.500229    22.407862    4.6527025 
-Loop time of 1.20889 on 4 procs for 100 steps with 128000 atoms
+Loop time of 1.14845 on 4 procs for 100 steps with 128000 atoms
 
-Performance: 85764.410 tau/day, 82.720 timesteps/s
+Performance: 90277.919 tau/day, 87.074 timesteps/s
-99.8% CPU use with 4 MPI tasks x no OpenMP threads
+99.9% CPU use with 4 MPI tasks x no OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 0.21738    | 0.23306    | 0.23926    |   1.9 | 19.28
+Pair    | 0.2203     | 0.22207    | 0.22386    |   0.3 | 19.34
-Bond    | 0.094536   | 0.10196    | 0.10534    |   1.4 |  8.43
+Bond    | 0.094861   | 0.095302   | 0.095988   |   0.1 |  8.30
-Neigh   | 0.52311    | 0.52392    | 0.52519    |   0.1 | 43.34
+Neigh   | 0.52127    | 0.5216     | 0.52189    |   0.0 | 45.42
-Comm    | 0.090161   | 0.10022    | 0.12557    |   4.7 |  8.29
+Comm    | 0.079585   | 0.082159   | 0.084366   |   0.7 |  7.15
-Output  | 0.00012207 | 0.00017327 | 0.00019598 |   0.2 |  0.01
+Output  | 0.00013304 | 0.00015306 | 0.00018501 |   0.2 |  0.01
-Modify  | 0.19662    | 0.20262    | 0.20672    |   0.8 | 16.76
+Modify  | 0.18351    | 0.18419    | 0.1856     |   0.2 | 16.04
-Other   |            | 0.04694    |            |       |  3.88
+Other   |            | 0.04298    |            |       |  3.74
 
 Nlocal:    32000 ave 32015 max 31983 min
 Histogram: 1 0 1 0 0 0 0 0 1 1

bench/log.6Oct16.chute.fixed.icc.1

@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (6 Oct 2016)
 # LAMMPS benchmark of granular flow
 # chute flow of 32000 atoms with frozen base at 26 degrees
 
@@ -47,24 +47,24 @@ Neighbor list info ...
   master list distance cutoff = 1.1
   ghost atom cutoff = 1.1
   binsize = 0.55 -> bins = 73 37 68
-Memory usage per processor = 15.567 Mbytes
+Memory usage per processor = 16.0904 Mbytes
-Step Atoms KinEng 1 Volume 
+Step Atoms KinEng c_1 Volume 
        0    32000    784139.13    1601.1263    29833.783 
      100    32000    784292.08    1571.0968    29834.707 
-Loop time of 0.550482 on 1 procs for 100 steps with 32000 atoms
+Loop time of 0.534174 on 1 procs for 100 steps with 32000 atoms
 
-Performance: 1569.534 tau/day, 181.659 timesteps/s
+Performance: 1617.451 tau/day, 187.205 timesteps/s
-100.1% CPU use with 1 MPI tasks x no OpenMP threads
+99.8% CPU use with 1 MPI tasks x no OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 0.33849    | 0.33849    | 0.33849    |   0.0 | 61.49
+Pair    | 0.33346    | 0.33346    | 0.33346    |   0.0 | 62.43
-Neigh   | 0.040353   | 0.040353   | 0.040353   |   0.0 |  7.33
+Neigh   | 0.043902   | 0.043902   | 0.043902   |   0.0 |  8.22
-Comm    | 0.018023   | 0.018023   | 0.018023   |   0.0 |  3.27
+Comm    | 0.018391   | 0.018391   | 0.018391   |   0.0 |  3.44
-Output  | 0.00020385 | 0.00020385 | 0.00020385 |   0.0 |  0.04
+Output  | 0.00022411 | 0.00022411 | 0.00022411 |   0.0 |  0.04
-Modify  | 0.13155    | 0.13155    | 0.13155    |   0.0 | 23.90
+Modify  | 0.11666    | 0.11666    | 0.11666    |   0.0 | 21.84
-Other   |            | 0.02186    |            |       |  3.97
+Other   |            | 0.02153    |            |       |  4.03
 
 Nlocal:    32000 ave 32000 max 32000 min
 Histogram: 1 0 0 0 0 0 0 0 0 0

bench/log.6Oct16.chute.fixed.icc.4

@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (6 Oct 2016)
 # LAMMPS benchmark of granular flow
 # chute flow of 32000 atoms with frozen base at 26 degrees
 
@@ -47,24 +47,24 @@ Neighbor list info ...
   master list distance cutoff = 1.1
   ghost atom cutoff = 1.1
   binsize = 0.55 -> bins = 73 37 68
-Memory usage per processor = 6.81783 Mbytes
+Memory usage per processor = 7.04927 Mbytes
-Step Atoms KinEng 1 Volume 
+Step Atoms KinEng c_1 Volume 
        0    32000    784139.13    1601.1263    29833.783 
      100    32000    784292.08    1571.0968    29834.707 
-Loop time of 0.13141 on 4 procs for 100 steps with 32000 atoms
+Loop time of 0.171815 on 4 procs for 100 steps with 32000 atoms
 
-Performance: 6574.833 tau/day, 760.976 timesteps/s
+Performance: 5028.653 tau/day, 582.020 timesteps/s
-99.3% CPU use with 4 MPI tasks x no OpenMP threads
+99.7% CPU use with 4 MPI tasks x no OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 0.062505   | 0.067      | 0.07152    |   1.5 | 50.99
+Pair    | 0.093691   | 0.096898   | 0.10005    |   0.8 | 56.40
-Neigh   | 0.010041   | 0.0101     | 0.010178   |   0.1 |  7.69
+Neigh   | 0.011976   | 0.012059   | 0.012146   |   0.1 |  7.02
-Comm    | 0.012347   | 0.012895   | 0.013444   |   0.5 |  9.81
+Comm    | 0.016384   | 0.017418   | 0.018465   |   0.8 | 10.14
-Output  | 6.3896e-05 | 0.00010294 | 0.00014091 |   0.3 |  0.08
+Output  | 7.7963e-05 | 0.00010747 | 0.00013304 |   0.2 |  0.06
-Modify  | 0.031802   | 0.032348   | 0.032897   |   0.3 | 24.62
+Modify  | 0.031744   | 0.031943   | 0.032167   |   0.1 | 18.59
-Other   |            | 0.008965   |            |       |  6.82
+Other   |            | 0.01339    |            |       |  7.79
 
 Nlocal:    8000 ave 8008 max 7992 min
 Histogram: 2 0 0 0 0 0 0 0 0 2

bench/log.6Oct16.chute.scaled.icc.4

@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (6 Oct 2016)
 # LAMMPS benchmark of granular flow
 # chute flow of 32000 atoms with frozen base at 26 degrees
 
@@ -57,24 +57,24 @@ Neighbor list info ...
   master list distance cutoff = 1.1
   ghost atom cutoff = 1.1
   binsize = 0.55 -> bins = 146 73 68
-Memory usage per processor = 15.7007 Mbytes
+Memory usage per processor = 16.1265 Mbytes
-Step Atoms KinEng 1 Volume 
+Step Atoms KinEng c_1 Volume 
        0   128000    3136556.5    6404.5051    119335.13 
      100   128000    3137168.3    6284.3873    119338.83 
-Loop time of 0.906913 on 4 procs for 100 steps with 128000 atoms
+Loop time of 0.832365 on 4 procs for 100 steps with 128000 atoms
 
-Performance: 952.683 tau/day, 110.264 timesteps/s
+Performance: 1038.006 tau/day, 120.140 timesteps/s
-99.7% CPU use with 4 MPI tasks x no OpenMP threads
+99.8% CPU use with 4 MPI tasks x no OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 0.51454    | 0.53094    | 0.55381    |   2.0 | 58.54
+Pair    | 0.5178     | 0.52208    | 0.52793    |   0.5 | 62.72
-Neigh   | 0.042597   | 0.043726   | 0.045801   |   0.6 |  4.82
+Neigh   | 0.047003   | 0.047113   | 0.047224   |   0.0 |  5.66
-Comm    | 0.063027   | 0.064657   | 0.067367   |   0.7 |  7.13
+Comm    | 0.05233    | 0.052988   | 0.053722   |   0.2 |  6.37
-Output  | 0.00024891 | 0.00059718 | 0.00086498 |   1.0 |  0.07
+Output  | 0.00024986 | 0.00032717 | 0.00036693 |   0.3 |  0.04
-Modify  | 0.16508    | 0.17656    | 0.1925     |   2.6 | 19.47
+Modify  | 0.15517    | 0.15627    | 0.15808    |   0.3 | 18.77
-Other   |            | 0.09043    |            |       |  9.97
+Other   |            | 0.0536     |            |       |  6.44
 
 Nlocal:    32000 ave 32000 max 32000 min
 Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -87,4 +87,4 @@ Total # of neighbors = 460532
 Ave neighs/atom = 3.59791
 Neighbor list builds = 2
 Dangerous builds = 0
-Total wall time: 0:00:01
+Total wall time: 0:00:00

bench/log.6Oct16.eam.fixed.icc.1

@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (6 Oct 2016)
 # bulk Cu lattice
 
 variable	x index 1
@@ -49,25 +49,25 @@ Neighbor list info ...
   master list distance cutoff = 5.95
   ghost atom cutoff = 5.95
   binsize = 2.975 -> bins = 25 25 25
-Memory usage per processor = 10.2238 Mbytes
+Memory usage per processor = 11.2238 Mbytes
 Step Temp E_pair E_mol TotEng Press 
        0         1600      -113280            0   -106662.09    18703.573 
       50    781.69049   -109873.35            0   -106640.13    52273.088 
      100      801.832    -109957.3            0   -106640.77    51322.821 
-Loop time of 5.90097 on 1 procs for 100 steps with 32000 atoms
+Loop time of 5.96529 on 1 procs for 100 steps with 32000 atoms
 
-Performance: 7.321 ns/day, 3.278 hours/ns, 16.946 timesteps/s
+Performance: 7.242 ns/day, 3.314 hours/ns, 16.764 timesteps/s
 99.9% CPU use with 1 MPI tasks x no OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 5.2121     | 5.2121     | 5.2121     |   0.0 | 88.33
+Pair    | 5.2743     | 5.2743     | 5.2743     |   0.0 | 88.42
-Neigh   | 0.58212    | 0.58212    | 0.58212    |   0.0 |  9.86
+Neigh   | 0.59212    | 0.59212    | 0.59212    |   0.0 |  9.93
-Comm    | 0.030392   | 0.030392   | 0.030392   |   0.0 |  0.52
+Comm    | 0.030399   | 0.030399   | 0.030399   |   0.0 |  0.51
-Output  | 0.00023389 | 0.00023389 | 0.00023389 |   0.0 |  0.00
+Output  | 0.00026202 | 0.00026202 | 0.00026202 |   0.0 |  0.00
-Modify  | 0.060871   | 0.060871   | 0.060871   |   0.0 |  1.03
+Modify  | 0.050487   | 0.050487   | 0.050487   |   0.0 |  0.85
-Other   |            | 0.01527    |            |       |  0.26
+Other   |            | 0.01776    |            |       |  0.30
 
 Nlocal:    32000 ave 32000 max 32000 min
 Histogram: 1 0 0 0 0 0 0 0 0 0

bench/log.6Oct16.eam.fixed.icc.4

@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (6 Oct 2016)
 # bulk Cu lattice
 
 variable	x index 1
@@ -49,25 +49,25 @@ Neighbor list info ...
   master list distance cutoff = 5.95
   ghost atom cutoff = 5.95
   binsize = 2.975 -> bins = 25 25 25
-Memory usage per processor = 5.09629 Mbytes
+Memory usage per processor = 5.59629 Mbytes
 Step Temp E_pair E_mol TotEng Press 
        0         1600      -113280            0   -106662.09    18703.573 
       50    781.69049   -109873.35            0   -106640.13    52273.088 
      100      801.832    -109957.3            0   -106640.77    51322.821 
-Loop time of 1.58019 on 4 procs for 100 steps with 32000 atoms
+Loop time of 1.64562 on 4 procs for 100 steps with 32000 atoms
 
-Performance: 27.338 ns/day, 0.878 hours/ns, 63.284 timesteps/s
+Performance: 26.252 ns/day, 0.914 hours/ns, 60.767 timesteps/s
 99.8% CPU use with 4 MPI tasks x no OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 1.3617     | 1.366      | 1.3723     |   0.4 | 86.45
+Pair    | 1.408      | 1.4175     | 1.4341     |   0.9 | 86.14
-Neigh   | 0.15123    | 0.15232    | 0.15374    |   0.2 |  9.64
+Neigh   | 0.15512    | 0.15722    | 0.16112    |   0.6 |  9.55
-Comm    | 0.033429   | 0.041275   | 0.047066   |   2.7 |  2.61
+Comm    | 0.029105   | 0.049986   | 0.061822   |   5.8 |  3.04
-Output  | 0.00011301 | 0.0001573  | 0.000211   |   0.3 |  0.01
+Output  | 0.00010991 | 0.00011539 | 0.00012302 |   0.0 |  0.01
-Modify  | 0.014694   | 0.015085   | 0.015421   |   0.2 |  0.95
+Modify  | 0.013383   | 0.013573   | 0.013883   |   0.2 |  0.82
-Other   |            | 0.005342   |            |       |  0.34
+Other   |            | 0.007264   |            |       |  0.44
 
 Nlocal:    8000 ave 8008 max 7993 min
 Histogram: 2 0 0 0 0 0 0 0 1 1

bench/log.6Oct16.eam.scaled.icc.4

@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (6 Oct 2016)
 # bulk Cu lattice
 
 variable	x index 1
@@ -49,25 +49,25 @@ Neighbor list info ...
   master list distance cutoff = 5.95
   ghost atom cutoff = 5.95
   binsize = 2.975 -> bins = 49 49 25
-Memory usage per processor = 10.1402 Mbytes
+Memory usage per processor = 11.1402 Mbytes
 Step Temp E_pair E_mol TotEng Press 
        0         1600      -453120            0   -426647.73    18704.012 
       50    779.50001   -439457.02            0   -426560.06    52355.276 
      100    797.97828   -439764.76            0   -426562.07     51474.74 
-Loop time of 6.46849 on 4 procs for 100 steps with 128000 atoms
+Loop time of 6.60121 on 4 procs for 100 steps with 128000 atoms
 
-Performance: 6.679 ns/day, 3.594 hours/ns, 15.460 timesteps/s
+Performance: 6.544 ns/day, 3.667 hours/ns, 15.149 timesteps/s
 99.9% CPU use with 4 MPI tasks x no OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 5.581      | 5.5997     | 5.6265     |   0.8 | 86.57
+Pair    | 5.6676     | 5.7011     | 5.7469     |   1.3 | 86.36
-Neigh   | 0.65287    | 0.658      | 0.66374    |   0.5 | 10.17
+Neigh   | 0.66423    | 0.67119    | 0.68082    |   0.7 | 10.17
-Comm    | 0.075706   | 0.11015    | 0.13655    |   7.2 |  1.70
+Comm    | 0.079367   | 0.13668    | 0.1791     |  10.5 |  2.07
-Output  | 0.00026488 | 0.00028312 | 0.00029302 |   0.1 |  0.00
+Output  | 0.00026989 | 0.00028622 | 0.00031209 |   0.1 |  0.00
-Modify  | 0.069607   | 0.072407   | 0.074555   |   0.7 |  1.12
+Modify  | 0.060046   | 0.062203   | 0.065009   |   0.9 |  0.94
-Other   |            | 0.02794    |            |       |  0.43
+Other   |            | 0.02974    |            |       |  0.45
 
 Nlocal:    32000 ave 32092 max 31914 min
 Histogram: 1 0 0 1 0 1 0 0 0 1

bench/log.6Oct16.lj.fixed.icc.1

@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (6 Oct 2016)
 # 3d Lennard-Jones melt
 
 variable	x index 1
@@ -50,20 +50,20 @@ Memory usage per processor = 8.21387 Mbytes
 Step Temp E_pair E_mol TotEng Press 
        0         1.44   -6.7733681            0   -4.6134356   -5.0197073 
      100    0.7574531   -5.7585055            0   -4.6223613   0.20726105 
-Loop time of 2.26309 on 1 procs for 100 steps with 32000 atoms
+Loop time of 2.26185 on 1 procs for 100 steps with 32000 atoms
 
-Performance: 19088.920 tau/day, 44.187 timesteps/s
+Performance: 19099.377 tau/day, 44.212 timesteps/s
 99.9% CPU use with 1 MPI tasks x no OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 1.9341     | 1.9341     | 1.9341     |   0.0 | 85.46
+Pair    | 1.9328     | 1.9328     | 1.9328     |   0.0 | 85.45
-Neigh   | 0.2442     | 0.2442     | 0.2442     |   0.0 | 10.79
+Neigh   | 0.2558     | 0.2558     | 0.2558     |   0.0 | 11.31
-Comm    | 0.024158   | 0.024158   | 0.024158   |   0.0 |  1.07
+Comm    | 0.024061   | 0.024061   | 0.024061   |   0.0 |  1.06
-Output  | 0.00011611 | 0.00011611 | 0.00011611 |   0.0 |  0.01
+Output  | 0.00012612 | 0.00012612 | 0.00012612 |   0.0 |  0.01
-Modify  | 0.053222   | 0.053222   | 0.053222   |   0.0 |  2.35
+Modify  | 0.040887   | 0.040887   | 0.040887   |   0.0 |  1.81
-Other   |            | 0.007258   |            |       |  0.32
+Other   |            | 0.008214   |            |       |  0.36
 
 Nlocal:    32000 ave 32000 max 32000 min
 Histogram: 1 0 0 0 0 0 0 0 0 0

bench/log.6Oct16.lj.fixed.icc.4

@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (6 Oct 2016)
 # 3d Lennard-Jones melt
 
 variable	x index 1
@@ -50,20 +50,20 @@ Memory usage per processor = 4.09506 Mbytes
 Step Temp E_pair E_mol TotEng Press 
        0         1.44   -6.7733681            0   -4.6134356   -5.0197073 
      100    0.7574531   -5.7585055            0   -4.6223613   0.20726105 
-Loop time of 0.640733 on 4 procs for 100 steps with 32000 atoms
+Loop time of 0.635957 on 4 procs for 100 steps with 32000 atoms
 
-Performance: 67422.779 tau/day, 156.071 timesteps/s
+Performance: 67929.172 tau/day, 157.243 timesteps/s
-99.7% CPU use with 4 MPI tasks x no OpenMP threads
+99.9% CPU use with 4 MPI tasks x no OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 0.49487    | 0.51733    | 0.5322     |   1.9 | 80.74
+Pair    | 0.51335    | 0.51822    | 0.52569    |   0.7 | 81.49
-Neigh   | 0.061131   | 0.063685   | 0.065433   |   0.6 |  9.94
+Neigh   | 0.063695   | 0.064309   | 0.065397   |   0.3 | 10.11
-Comm    | 0.02457    | 0.042349   | 0.069598   |   8.1 |  6.61
+Comm    | 0.027525   | 0.03629    | 0.041959   |   3.1 |  5.71
-Output  | 5.9843e-05 | 6.3181e-05 | 6.6996e-05 |   0.0 |  0.01
+Output  | 6.3896e-05 | 6.6698e-05 | 7.081e-05  |   0.0 |  0.01
-Modify  | 0.012961   | 0.013863   | 0.014491   |   0.5 |  2.16
+Modify  | 0.012472   | 0.01254    | 0.012618   |   0.1 |  1.97
-Other   |            | 0.003448   |            |       |  0.54
+Other   |            | 0.004529   |            |       |  0.71
 
 Nlocal:    8000 ave 8037 max 7964 min
 Histogram: 2 0 0 0 0 0 0 0 1 1

bench/log.6Oct16.lj.scaled.icc.4

@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (6 Oct 2016)
 # 3d Lennard-Jones melt
 
 variable	x index 1
@@ -50,20 +50,20 @@ Memory usage per processor = 8.13678 Mbytes
 Step Temp E_pair E_mol TotEng Press 
        0         1.44   -6.7733681            0   -4.6133849   -5.0196788 
      100   0.75841891    -5.759957            0   -4.6223375   0.20008866 
-Loop time of 2.57914 on 4 procs for 100 steps with 128000 atoms
+Loop time of 2.55762 on 4 procs for 100 steps with 128000 atoms
 
-Performance: 16749.768 tau/day, 38.773 timesteps/s
+Performance: 16890.677 tau/day, 39.099 timesteps/s
 99.8% CPU use with 4 MPI tasks x no OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 2.042      | 2.1092     | 2.1668     |   3.1 | 81.78
+Pair    | 2.0583     | 2.0988     | 2.1594     |   2.6 | 82.06
-Neigh   | 0.23982    | 0.24551    | 0.25233    |   1.0 |  9.52
+Neigh   | 0.24411    | 0.24838    | 0.25585    |   0.9 |  9.71
-Comm    | 0.067088   | 0.13887    | 0.22681    |  15.7 |  5.38
+Comm    | 0.066397   | 0.13872    | 0.1863     |  11.9 |  5.42
-Output  | 0.00013185 | 0.00021666 | 0.00027108 |   0.4 |  0.01
+Output  | 0.00012994 | 0.00021023 | 0.00025702 |   0.3 |  0.01
-Modify  | 0.060348   | 0.071269   | 0.077063   |   2.5 |  2.76
+Modify  | 0.055533   | 0.058343   | 0.061791   |   1.2 |  2.28
-Other   |            | 0.01403    |            |       |  0.54
+Other   |            | 0.0132     |            |       |  0.52
 
 Nlocal:    32000 ave 32060 max 31939 min
 Histogram: 1 0 1 0 0 0 0 1 0 1

bench/log.6Oct16.rhodo.fixed.icc.1

@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (6 Oct 2016)
 # Rhodopsin model
 
 units           real
@@ -56,6 +56,7 @@ timestep        2.0
 
 run		100
 PPPM initialization ...
+WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:316)
   G vector (1/distance) = 0.248835
   grid = 25 32 32
   stencil order = 5
@@ -70,41 +71,41 @@ Neighbor list info ...
   master list distance cutoff = 12
   ghost atom cutoff = 12
   binsize = 6 -> bins = 10 13 13
-Memory usage per processor = 91.7487 Mbytes
+Memory usage per processor = 93.2721 Mbytes
 ---------------- Step        0 ----- CPU =      0.0000 (sec) ----------------
 TotEng   =    -25356.2064 KinEng   =     21444.8313 Temp     =       299.0397 
 PotEng   =    -46801.0377 E_bond   =      2537.9940 E_angle  =     10921.3742 
 E_dihed  =      5211.7865 E_impro  =       213.5116 E_vdwl   =     -2307.8634 
-E_coul   =    207025.8927 E_long   =   -270403.7333 Press    =      -142.6035 
+E_coul   =    207025.8927 E_long   =   -270403.7333 Press    =      -149.3301 
 Volume   =    307995.0335 
----------------- Step       50 ----- CPU =     17.6362 (sec) ----------------
+---------------- Step       50 ----- CPU =     17.2007 (sec) ----------------
-TotEng   =    -25330.0828 KinEng   =     21501.0029 Temp     =       299.8230 
+TotEng   =    -25330.0321 KinEng   =     21501.0036 Temp     =       299.8230 
-PotEng   =    -46831.0857 E_bond   =      2471.7004 E_angle  =     10836.4975 
+PotEng   =    -46831.0357 E_bond   =      2471.7033 E_angle  =     10836.5108 
-E_dihed  =      5239.6299 E_impro  =       227.1218 E_vdwl   =     -1993.2754 
+E_dihed  =      5239.6316 E_impro  =       227.1219 E_vdwl   =     -1993.2763 
-E_coul   =    206797.6331 E_long   =   -270410.3930 Press    =       237.6701 
+E_coul   =    206797.6655 E_long   =   -270410.3927 Press    =       237.6866 
-Volume   =    308031.5639 
+Volume   =    308031.5640 
----------------- Step      100 ----- CPU =     35.9089 (sec) ----------------
+---------------- Step      100 ----- CPU =     35.0315 (sec) ----------------
-TotEng   =    -25290.7593 KinEng   =     21592.0117 Temp     =       301.0920 
+TotEng   =    -25290.7387 KinEng   =     21591.9096 Temp     =       301.0906 
-PotEng   =    -46882.7709 E_bond   =      2567.9807 E_angle  =     10781.9408 
+PotEng   =    -46882.6484 E_bond   =      2567.9789 E_angle  =     10781.9556 
-E_dihed  =      5198.7432 E_impro  =       216.7834 E_vdwl   =     -1902.4783 
+E_dihed  =      5198.7493 E_impro  =       216.7863 E_vdwl   =     -1902.6458 
-E_coul   =    206659.2326 E_long   =   -270404.9733 Press    =         6.9960 
+E_coul   =    206659.5006 E_long   =   -270404.9733 Press    =         6.7898 
-Volume   =    308133.9888 
+Volume   =    308133.9933 
-Loop time of 35.9089 on 1 procs for 100 steps with 32000 atoms
+Loop time of 35.0316 on 1 procs for 100 steps with 32000 atoms
 
-Performance: 0.481 ns/day, 49.874 hours/ns, 2.785 timesteps/s
+Performance: 0.493 ns/day, 48.655 hours/ns, 2.855 timesteps/s
 99.9% CPU use with 1 MPI tasks x no OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 25.731     | 25.731     | 25.731     |   0.0 | 71.66
+Pair    | 25.021     | 25.021     | 25.021     |   0.0 | 71.42
-Bond    | 1.2771     | 1.2771     | 1.2771     |   0.0 |  3.56
+Bond    | 1.2834     | 1.2834     | 1.2834     |   0.0 |  3.66
-Kspace  | 3.2094     | 3.2094     | 3.2094     |   0.0 |  8.94
+Kspace  | 3.2116     | 3.2116     | 3.2116     |   0.0 |  9.17
-Neigh   | 4.4538     | 4.4538     | 4.4538     |   0.0 | 12.40
+Neigh   | 4.2767     | 4.2767     | 4.2767     |   0.0 | 12.21
-Comm    | 0.068507   | 0.068507   | 0.068507   |   0.0 |  0.19
+Comm    | 0.069283   | 0.069283   | 0.069283   |   0.0 |  0.20
-Output  | 0.00025916 | 0.00025916 | 0.00025916 |   0.0 |  0.00
+Output  | 0.00028205 | 0.00028205 | 0.00028205 |   0.0 |  0.00
-Modify  | 1.1417     | 1.1417     | 1.1417     |   0.0 |  3.18
+Modify  | 1.14       | 1.14       | 1.14       |   0.0 |  3.25
-Other   |            | 0.027      |            |       |  0.08
+Other   |            | 0.02938    |            |       |  0.08
 
 Nlocal:    32000 ave 32000 max 32000 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -113,9 +114,9 @@ Histogram: 1 0 0 0 0 0 0 0 0 0
 Neighs:    1.20281e+07 ave 1.20281e+07 max 1.20281e+07 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
 
-Total # of neighbors = 12028107
+Total # of neighbors = 12028098
 Ave neighs/atom = 375.878
 Ave special neighs/atom = 7.43187
 Neighbor list builds = 11
 Dangerous builds = 0
-Total wall time: 0:00:37
+Total wall time: 0:00:36

bench/log.6Oct16.rhodo.fixed.icc.4

@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (6 Oct 2016)
 # Rhodopsin model
 
 units           real
@@ -56,6 +56,7 @@ timestep        2.0
 
 run		100
 PPPM initialization ...
+WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:316)
   G vector (1/distance) = 0.248835
   grid = 25 32 32
   stencil order = 5
@@ -70,52 +71,52 @@ Neighbor list info ...
   master list distance cutoff = 12
   ghost atom cutoff = 12
   binsize = 6 -> bins = 10 13 13
-Memory usage per processor = 36.629 Mbytes
+Memory usage per processor = 37.3604 Mbytes
 ---------------- Step        0 ----- CPU =      0.0000 (sec) ----------------
 TotEng   =    -25356.2064 KinEng   =     21444.8313 Temp     =       299.0397 
 PotEng   =    -46801.0377 E_bond   =      2537.9940 E_angle  =     10921.3742 
 E_dihed  =      5211.7865 E_impro  =       213.5116 E_vdwl   =     -2307.8634 
-E_coul   =    207025.8927 E_long   =   -270403.7333 Press    =      -142.6035 
+E_coul   =    207025.8927 E_long   =   -270403.7333 Press    =      -149.3301 
 Volume   =    307995.0335 
----------------- Step       50 ----- CPU =      4.7461 (sec) ----------------
+---------------- Step       50 ----- CPU =      4.6056 (sec) ----------------
-TotEng   =    -25330.0828 KinEng   =     21501.0029 Temp     =       299.8230 
+TotEng   =    -25330.0321 KinEng   =     21501.0036 Temp     =       299.8230 
-PotEng   =    -46831.0857 E_bond   =      2471.7004 E_angle  =     10836.4975 
+PotEng   =    -46831.0357 E_bond   =      2471.7033 E_angle  =     10836.5108 
-E_dihed  =      5239.6299 E_impro  =       227.1218 E_vdwl   =     -1993.2754 
+E_dihed  =      5239.6316 E_impro  =       227.1219 E_vdwl   =     -1993.2763 
-E_coul   =    206797.6331 E_long   =   -270410.3930 Press    =       237.6701 
+E_coul   =    206797.6655 E_long   =   -270410.3927 Press    =       237.6866 
-Volume   =    308031.5639 
+Volume   =    308031.5640 
----------------- Step      100 ----- CPU =      9.6332 (sec) ----------------
+---------------- Step      100 ----- CPU =      9.3910 (sec) ----------------
-TotEng   =    -25290.7591 KinEng   =     21592.0117 Temp     =       301.0920 
+TotEng   =    -25290.7386 KinEng   =     21591.9096 Temp     =       301.0906 
-PotEng   =    -46882.7708 E_bond   =      2567.9807 E_angle  =     10781.9408 
+PotEng   =    -46882.6482 E_bond   =      2567.9789 E_angle  =     10781.9556 
-E_dihed  =      5198.7432 E_impro  =       216.7834 E_vdwl   =     -1902.4783 
+E_dihed  =      5198.7493 E_impro  =       216.7863 E_vdwl   =     -1902.6458 
-E_coul   =    206659.2327 E_long   =   -270404.9733 Press    =         6.9960 
+E_coul   =    206659.5007 E_long   =   -270404.9733 Press    =         6.7898 
-Volume   =    308133.9888 
+Volume   =    308133.9933 
-Loop time of 9.63322 on 4 procs for 100 steps with 32000 atoms
+Loop time of 9.39107 on 4 procs for 100 steps with 32000 atoms
 
-Performance: 1.794 ns/day, 13.379 hours/ns, 10.381 timesteps/s
+Performance: 1.840 ns/day, 13.043 hours/ns, 10.648 timesteps/s
-99.9% CPU use with 4 MPI tasks x no OpenMP threads
+99.8% CPU use with 4 MPI tasks x no OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 6.4364     | 6.5993     | 6.7208     |   4.7 | 68.51
+Pair    | 6.2189     | 6.3266     | 6.6072     |   6.5 | 67.37
-Bond    | 0.30755    | 0.32435    | 0.35704    |   3.4 |  3.37
+Bond    | 0.30793    | 0.32122    | 0.3414     |   2.4 |  3.42
-Kspace  | 0.92248    | 1.0782     | 1.2597     |  13.0 | 11.19
+Kspace  | 0.87994    | 1.1644     | 1.2855     |  15.3 | 12.40
-Neigh   | 1.1669     | 1.1672     | 1.1675     |   0.0 | 12.12
+Neigh   | 1.1358     | 1.136      | 1.1362     |   0.0 | 12.10
-Comm    | 0.094674   | 0.098065   | 0.10543    |   1.4 |  1.02
+Comm    | 0.08292    | 0.084935   | 0.087077   |   0.5 |  0.90
-Output  | 0.00015521 | 0.00016224 | 0.00018215 |   0.1 |  0.00
+Output  | 0.00015712 | 0.00016558 | 0.00018501 |   0.1 |  0.00
-Modify  | 0.32982    | 0.34654    | 0.35365    |   1.6 |  3.60
+Modify  | 0.33717    | 0.34246    | 0.34794    |   0.7 |  3.65
-Other   |            | 0.01943    |            |       |  0.20
+Other   |            | 0.01526    |            |       |  0.16
 
 Nlocal:    8000 ave 8143 max 7933 min
 Histogram: 1 2 0 0 0 0 0 0 0 1
 Nghost:    22733.5 ave 22769 max 22693 min
 Histogram: 1 0 0 0 0 2 0 0 0 1
-Neighs:    3.00703e+06 ave 3.0975e+06 max 2.96493e+06 min
+Neighs:    3.00702e+06 ave 3.0975e+06 max 2.96492e+06 min
 Histogram: 1 2 0 0 0 0 0 0 0 1
 
-Total # of neighbors = 12028107
+Total # of neighbors = 12028098
 Ave neighs/atom = 375.878
 Ave special neighs/atom = 7.43187
 Neighbor list builds = 11
 Dangerous builds = 0
-Total wall time: 0:00:10
+Total wall time: 0:00:09

bench/log.6Oct16.rhodo.scaled.icc.4

@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (6 Oct 2016)
 # Rhodopsin model
 
 variable	x index 1
@@ -77,6 +77,7 @@ timestep        2.0
 
 run		100
 PPPM initialization ...
+WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:316)
   G vector (1/distance) = 0.248593
   grid = 48 60 36
   stencil order = 5
@@ -91,52 +92,52 @@ Neighbor list info ...
   master list distance cutoff = 12
   ghost atom cutoff = 12
   binsize = 6 -> bins = 19 26 13
-Memory usage per processor = 95.5339 Mbytes
+Memory usage per processor = 96.9597 Mbytes
 ---------------- Step        0 ----- CPU =      0.0000 (sec) ----------------
 TotEng   =   -101425.4887 KinEng   =     85779.3251 Temp     =       299.0304 
 PotEng   =   -187204.8138 E_bond   =     10151.9760 E_angle  =     43685.4968 
 E_dihed  =     20847.1460 E_impro  =       854.0463 E_vdwl   =     -9231.4537 
-E_coul   =    827053.5824 E_long   =  -1080565.6077 Press    =      -142.3092 
+E_coul   =    827053.5824 E_long   =  -1080565.6077 Press    =      -149.0358 
 Volume   =   1231980.1340 
----------------- Step       50 ----- CPU =     18.7806 (sec) ----------------
+---------------- Step       50 ----- CPU =     18.1689 (sec) ----------------
-TotEng   =   -101320.2677 KinEng   =     86003.4837 Temp     =       299.8118 
+TotEng   =   -101320.0211 KinEng   =     86003.4933 Temp     =       299.8118 
-PotEng   =   -187323.7514 E_bond   =      9887.1072 E_angle  =     43346.7922 
+PotEng   =   -187323.5144 E_bond   =      9887.1189 E_angle  =     43346.8448 
-E_dihed  =     20958.7032 E_impro  =       908.4715 E_vdwl   =     -7973.4457 
+E_dihed  =     20958.7108 E_impro  =       908.4721 E_vdwl   =     -7973.4486 
-E_coul   =    826141.3831 E_long   =  -1080592.7629 Press    =       238.0161 
+E_coul   =    826141.5493 E_long   =  -1080592.7617 Press    =       238.0404 
-Volume   =   1232126.1855 
+Volume   =   1232126.1814 
----------------- Step      100 ----- CPU =     38.3684 (sec) ----------------
+---------------- Step      100 ----- CPU =     37.2027 (sec) ----------------
-TotEng   =   -101158.1849 KinEng   =     86355.6149 Temp     =       301.0393 
+TotEng   =   -101157.9546 KinEng   =     86355.7413 Temp     =       301.0398 
-PotEng   =   -187513.7998 E_bond   =     10272.0693 E_angle  =     43128.6454 
+PotEng   =   -187513.6959 E_bond   =     10272.0456 E_angle  =     43128.7018 
-E_dihed  =     20793.9759 E_impro  =       867.0826 E_vdwl   =     -7586.7186 
+E_dihed  =     20794.0107 E_impro  =       867.0928 E_vdwl   =     -7587.2409 
-E_coul   =    825583.7122 E_long   =  -1080572.5667 Press    =        15.2151 
+E_coul   =    825584.2416 E_long   =  -1080572.5474 Press    =        15.1729 
-Volume   =   1232535.8423 
+Volume   =   1232535.8440 
-Loop time of 38.3684 on 4 procs for 100 steps with 128000 atoms
+Loop time of 37.2028 on 4 procs for 100 steps with 128000 atoms
 
-Performance: 0.450 ns/day, 53.289 hours/ns, 2.606 timesteps/s
+Performance: 0.464 ns/day, 51.671 hours/ns, 2.688 timesteps/s
 99.9% CPU use with 4 MPI tasks x no OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 26.205     | 26.538     | 26.911     |   5.0 | 69.17
+Pair    | 25.431     | 25.738     | 25.984     |   4.0 | 69.18
-Bond    | 1.298      | 1.3125     | 1.3277     |   1.0 |  3.42
+Bond    | 1.2966     | 1.3131     | 1.3226     |   0.9 |  3.53
-Kspace  | 3.7099     | 4.0992     | 4.4422     |  13.3 | 10.68
+Kspace  | 3.7563     | 4.0123     | 4.3127     |  10.0 | 10.79
-Neigh   | 4.6137     | 4.6144     | 4.615      |   0.0 | 12.03
+Neigh   | 4.3778     | 4.378      | 4.3782     |   0.0 | 11.77
-Comm    | 0.21398    | 0.21992    | 0.22886    |   1.2 |  0.57
+Comm    | 0.1903     | 0.19549    | 0.20485    |   1.3 |  0.53
-Output  | 0.00030518 | 0.00031543 | 0.00033307 |   0.1 |  0.00
+Output  | 0.00031805 | 0.00037521 | 0.00039601 |   0.2 |  0.00
-Modify  | 1.5066     | 1.5232     | 1.5388     |   1.0 |  3.97
+Modify  | 1.4861     | 1.5051     | 1.5122     |   0.9 |  4.05
-Other   |            | 0.06051    |            |       |  0.16
+Other   |            | 0.05992    |            |       |  0.16
 
 Nlocal:    32000 ave 32000 max 32000 min
 Histogram: 4 0 0 0 0 0 0 0 0 0
 Nghost:    47957 ave 47957 max 47957 min
 Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs:    1.20281e+07 ave 1.20572e+07 max 1.1999e+07 min
+Neighs:    1.20281e+07 ave 1.20572e+07 max 1.19991e+07 min
 Histogram: 2 0 0 0 0 0 0 0 0 2
 
-Total # of neighbors = 48112472
+Total # of neighbors = 48112540
 Ave neighs/atom = 375.879
 Ave special neighs/atom = 7.43187
 Neighbor list builds = 11
 Dangerous builds = 0
-Total wall time: 0:00:39
+Total wall time: 0:00:38

doc/src/Eqs/pair_dpd_conservative.tex

@@ -1,9 +0,0 @@
-\documentclass[12pt]{article}
-\pagestyle{empty}
-\begin{document}
-
-$$
-F^C = A \omega_{ij} \qquad \qquad r_{ij} < r_c
-$$
-
-\end{document}

doc/src/Eqs/pair_dpd_energy.tex

@@ -0,0 +1,12 @@
+\documentclass[12pt]{article}
+\pagestyle{empty}
+\begin{document}
+
+\begin{eqnarray*}
+  du_{i}^{cond} & = & \kappa_{ij}(\frac{1}{\theta_{i}}-\frac{1}{\theta_{j}})\omega_{ij}^{2} + \alpha_{ij}\omega_{ij}\zeta_{ij}^{q}(\Delta{t})^{-1/2} \\
+  du_{i}^{mech} & = & -\frac{1}{2}\gamma_{ij}\omega_{ij}^{2}(\frac{\vec{r_{ij}}}{r_{ij}}\bullet\vec{v_{ij}})^{2} - 
+  \frac{\sigma^{2}_{ij}}{4}(\frac{1}{m_{i}}+\frac{1}{m_{j}})\omega_{ij}^{2} - 
+  \frac{1}{2}\sigma_{ij}\omega_{ij}(\frac{\vec{r_{ij}}}{r_{ij}}\bullet\vec{v_{ij}})\zeta_{ij}(\Delta{t})^{-1/2} \\
+\end{eqnarray*}                           
+
+\end{document}

doc/src/Eqs/pair_dpd_energy_terms.tex

@@ -0,0 +1,11 @@
+\documentclass[12pt]{article}
+\pagestyle{empty}
+\begin{document}
+
+\begin{eqnarray*}
+  \alpha_{ij}^{2} & = & 2k_{B}\kappa_{ij} \\
+  \sigma^{2}_{ij} & = & 2\gamma_{ij}k_{B}\Theta_{ij} \\
+  \Theta_{ij}^{-1} & = & \frac{1}{2}(\frac{1}{\theta_{i}}+\frac{1}{\theta_{j}}) \\
+\end{eqnarray*}                           
+
+\end{document}

doc/src/Manual.txt

@@ -1,7 +1,7 @@
 <!-- HTML_ONLY -->
 <HEAD>
 <TITLE>LAMMPS Users Manual</TITLE>
-<META NAME="docnumber" CONTENT="29 Sep 2016 version">
+<META NAME="docnumber" CONTENT="12 Oct 2016 version">
 <META NAME="author" CONTENT="http://lammps.sandia.gov - Sandia National Laboratories">
 <META NAME="copyright" CONTENT="Copyright (2003) Sandia Corporation.  This software and manual is distributed under the GNU General Public License.">
 </HEAD>
@@ -21,7 +21,7 @@
 <H1></H1>
 
 LAMMPS Documentation :c,h3
-29 Sep 2016 version :c,h4
+12 Oct 2016 version :c,h4
 
 Version info: :h4
 

doc/src/Section_commands.txt

@@ -282,78 +282,135 @@ the "minimize"_minimize.html command.  A parallel tempering
 3.4 Commands listed by category :link(cmd_4),h4
 
 This section lists all LAMMPS commands, grouped by category.  The
-"next section"_#cmd_5 lists the same commands alphabetically.  Note
+"next section"_#cmd_5 lists the same commands alphabetically.  The
-that some style options for some commands are part of specific LAMMPS
+next section also includes (long) lists of style options for entries
-packages, which means they cannot be used unless the package was
+that appear in the following categories as a single command (fix,
-included when LAMMPS was built.  Not all packages are included in a
+compute, pair, etc).  Commands that are added by user packages are not
-default LAMMPS build.  These dependencies are listed as Restrictions
+included in these categories, but they are in the next section.
-in the command's documentation.
 
 Initialization:
 
-"atom_modify"_atom_modify.html, "atom_style"_atom_style.html,
+"newton"_newton.html,
-"boundary"_boundary.html, "dimension"_dimension.html,
+"package"_package.html,
-"newton"_newton.html, "processors"_processors.html, "units"_units.html
+"processors"_processors.html,
+"suffix"_suffix.html,
+"units"_units.html
 
-Atom definition:
+Setup simulation box:
 
-"create_atoms"_create_atoms.html, "create_box"_create_box.html,
+"boundary"_boundary.html,
-"lattice"_lattice.html, "read_data"_read_data.html,
+"box"_box.html,
-"read_dump"_read_dump.html, "read_restart"_read_restart.html,
+"change_box"_change_box.html,
-"region"_region.html, "replicate"_replicate.html
+"create_box"_create_box.html,
+"dimension"_dimension.html,
+"lattice"_lattice.html,
+"region"_region.html
+
+Setup atoms:
+
+"atom_modify"_atom_modify.html,
+"atom_style"_atom_style.html,
+"balance"_balance.html,
+"create_atoms"_create_atoms.html,
+"create_bonds"_create_bonds.html,
+"delete_atoms"_delete_atoms.html,
+"delete_bonds"_delete_bonds.html,
+"displace_atoms"_displace_atoms.html,
+"group"_group.html,
+"mass"_mass.html,
+"molecule"_molecule.html,
+"read_data"_read_data.html,
+"read_dump"_read_dump.html,
+"read_restart"_read_restart.html,
+"replicate"_replicate.html,
+"set"_set.html,
+"velocity"_velocity.html
 
 Force fields:
 
-"angle_coeff"_angle_coeff.html, "angle_style"_angle_style.html,
+"angle_coeff"_angle_coeff.html,
-"bond_coeff"_bond_coeff.html, "bond_style"_bond_style.html,
+"angle_style"_angle_style.html,
-"dielectric"_dielectric.html, "dihedral_coeff"_dihedral_coeff.html,
+"bond_coeff"_bond_coeff.html,
+"bond_style"_bond_style.html,
+"bond_write"_bond_write.html,
+"dielectric"_dielectric.html,
+"dihedral_coeff"_dihedral_coeff.html,
 "dihedral_style"_dihedral_style.html,
 "improper_coeff"_improper_coeff.html,
 "improper_style"_improper_style.html,
-"kspace_modify"_kspace_modify.html, "kspace_style"_kspace_style.html,
+"kspace_modify"_kspace_modify.html,
-"pair_coeff"_pair_coeff.html, "pair_modify"_pair_modify.html,
+"kspace_style"_kspace_style.html,
-"pair_style"_pair_style.html, "pair_write"_pair_write.html,
+"pair_coeff"_pair_coeff.html,
+"pair_modify"_pair_modify.html,
+"pair_style"_pair_style.html,
+"pair_write"_pair_write.html,
 "special_bonds"_special_bonds.html
 
 Settings:
 
-"comm_style"_comm_style.html, "group"_group.html, "mass"_mass.html,
+"comm_modify"_comm_modify.html,
-"min_modify"_min_modify.html, "min_style"_min_style.html,
+"comm_style"_comm_style.html,
-"neigh_modify"_neigh_modify.html, "neighbor"_neighbor.html,
+"info"_info.html,
-"reset_timestep"_reset_timestep.html, "run_style"_run_style.html,
+"min_modify"_min_modify.html,
-"set"_set.html, "timestep"_timestep.html, "velocity"_velocity.html
+"min_style"_min_style.html,
+"neigh_modify"_neigh_modify.html,
+"neighbor"_neighbor.html,
+"partition"_partition.html,
+"reset_timestep"_reset_timestep.html,
+"run_style"_run_style.html,
+"timer"_timer.html,
+"timestep"_timestep.html
 
-Fixes:
+Operations within timestepping (fixes) and diagnositics (computes):
 
-"fix"_fix.html, "fix_modify"_fix_modify.html, "unfix"_unfix.html
+"compute"_compute.html,
-
+"compute_modify"_compute_modify.html,
-Computes:
+"fix"_fix.html,
-
+"fix_modify"_fix_modify.html,
-"compute"_compute.html, "compute_modify"_compute_modify.html,
+"uncompute"_uncompute.html,
-"uncompute"_uncompute.html
+"unfix"_unfix.html
 
 Output:
 
-"dump"_dump.html, "dump image"_dump_image.html,
+"dump image"_dump_image.html,
-"dump_modify"_dump_modify.html, "dump movie"_dump_image.html,
+"dump movie"_dump_image.html,
-"restart"_restart.html, "thermo"_thermo.html,
+"dump"_dump.html,
-"thermo_modify"_thermo_modify.html, "thermo_style"_thermo_style.html,
+"dump_modify"_dump_modify.html,
-"undump"_undump.html, "write_data"_write_data.html,
+"restart"_restart.html,
-"write_dump"_write_dump.html, "write_restart"_write_restart.html
+"thermo"_thermo.html,
+"thermo_modify"_thermo_modify.html,
+"thermo_style"_thermo_style.html,
+"undump"_undump.html,
+"write_coeff"_write_coeff.html,
+"write_data"_write_data.html,
+"write_dump"_write_dump.html,
+"write_restart"_write_restart.html
 
 Actions:
 
-"delete_atoms"_delete_atoms.html, "delete_bonds"_delete_bonds.html,
+"minimize"_minimize.html,
-"displace_atoms"_displace_atoms.html, "change_box"_change_box.html,
+"neb"_neb.html,
-"minimize"_minimize.html, "neb"_neb.html "prd"_prd.html,
+"prd"_prd.html,
-"rerun"_rerun.html, "run"_run.html, "temper"_temper.html
+"rerun"_rerun.html,
+"run"_run.html,
+"tad"_tad.html,
+"temper"_temper.html
 
-Miscellaneous:
+Input script control:
 
-"clear"_clear.html, "echo"_echo.html, "if"_if.html,
+"clear"_clear.html,
-"include"_include.html, "jump"_jump.html, "label"_label.html,
+"echo"_echo.html,
-"log"_log.html, "next"_next.html, "print"_print.html,
+"if"_if.html,
-"shell"_shell.html, "variable"_variable.html
+"include"_include.html,
+"jump"_jump.html,
+"label"_label.html,
+"log"_log.html,
+"next"_next.html,
+"print"_print.html,
+"python"_python.html,
+"quit"_quit.html,
+"shell"_shell.html,
+"variable"_variable.html
 
 :line
 
@@ -599,6 +656,7 @@ USER-INTEL, k = KOKKOS, o = USER-OMP, t = OPT.
 "viscous"_fix_viscous.html,
 "wall/colloid"_fix_wall.html,
 "wall/gran"_fix_wall_gran.html,
+"wall/gran/region"_fix_wall_gran_region.html,
 "wall/harmonic"_fix_wall.html,
 "wall/lj1043"_fix_wall.html,
 "wall/lj126"_fix_wall.html,
@@ -617,6 +675,7 @@ package"_Section_start.html#start_3.
 "atc"_fix_atc.html,
 "ave/correlate/long"_fix_ave_correlate_long.html,
 "colvars"_fix_colvars.html,
+"dpd/energy"_fix_dpd_energy.html,
 "drude"_fix_drude.html,
 "drude/transform/direct"_fix_drude_transform.html,
 "drude/transform/reverse"_fix_drude_transform.html,
@@ -896,7 +955,7 @@ KOKKOS, o = USER-OMP, t = OPT.
 "lubricate/poly (o)"_pair_lubricate.html,
 "lubricateU"_pair_lubricateU.html,
 "lubricateU/poly"_pair_lubricateU.html,
-"meam (o)"_pair_meam.html,
+"meam"_pair_meam.html,
 "mie/cut (o)"_pair_mie.html,
 "morse (got)"_pair_morse.html,
 "nb3b/harmonic (o)"_pair_nb3b_harmonic.html,
@@ -922,6 +981,7 @@ KOKKOS, o = USER-OMP, t = OPT.
 "tip4p/long (o)"_pair_coul.html,
 "tri/lj"_pair_tri_lj.html,
 "vashishta (o)"_pair_vashishta.html,
+"vashishta/table (o)"_pair_vashishta.html,
 "yukawa (go)"_pair_yukawa.html,
 "yukawa/colloid (go)"_pair_yukawa_colloid.html,
 "zbl (go)"_pair_zbl.html :tb(c=4,ea=c)
@@ -956,7 +1016,7 @@ package"_Section_start.html#start_3.
 "lj/sdk/coul/long (go)"_pair_sdk.html,
 "lj/sdk/coul/msm (o)"_pair_sdk.html,
 "lj/sf (o)"_pair_lj_sf.html,
-"meam/spline"_pair_meam_spline.html,
+"meam/spline (o)"_pair_meam_spline.html,
 "meam/sw/spline"_pair_meam_sw_spline.html,
 "mgpt"_pair_mgpt.html,
 "morse/smooth/linear"_pair_morse.html,

doc/src/Section_example.txt

@@ -54,30 +54,30 @@ accelerate: run with various acceleration options (OpenMP, GPU, Phi)
 balance:  dynamic load balancing, 2d system
 body:     body particles, 2d system
 colloid:  big colloid particles in a small particle solvent, 2d system
-comb:	  models using the COMB potential
+comb:     models using the COMB potential
 coreshell: core/shell model using CORESHELL package
-crack:	  crack propagation in a 2d solid
+crack:    crack propagation in a 2d solid
 deposit:  deposit atoms and molecules on a surface
 dipole:   point dipolar particles, 2d system
 dreiding: methanol via Dreiding FF
 eim:      NaCl using the EIM potential
 ellipse:  ellipsoidal particles in spherical solvent, 2d system
-flow:	  Couette and Poiseuille flow in a 2d channel
+flow:     Couette and Poiseuille flow in a 2d channel
 friction: frictional contact of spherical asperities between 2d surfaces
 hugoniostat: Hugoniostat shock dynamics
-indent:	  spherical indenter into a 2d solid
+indent:   spherical indenter into a 2d solid
 kim:      use of potentials in Knowledge Base for Interatomic Models (KIM)
-meam:	  MEAM test for SiC and shear (same as shear examples)
+meam:     MEAM test for SiC and shear (same as shear examples)
-melt:	  rapid melt of 3d LJ system
+melt:     rapid melt of 3d LJ system
 micelle:  self-assembly of small lipid-like molecules into 2d bilayers
-min:	  energy minimization of 2d LJ melt
+min:      energy minimization of 2d LJ melt
-msst:	  MSST shock dynamics
+msst:     MSST shock dynamics
 nb3b:     use of nonbonded 3-body harmonic pair style
-neb:	  nudged elastic band (NEB) calculation for barrier finding
+neb:      nudged elastic band (NEB) calculation for barrier finding
-nemd:	  non-equilibrium MD of 2d sheared system
+nemd:     non-equilibrium MD of 2d sheared system
 obstacle: flow around two voids in a 2d channel
 peptide:  dynamics of a small solvated peptide chain (5-mer)
-peri:	  Peridynamic model of cylinder impacted by indenter
+peri:     Peridynamic model of cylinder impacted by indenter
 pour:     pouring of granular particles into a 3d box, then chute flow
 prd:      parallel replica dynamics of vacancy diffusion in bulk Si
 python:   using embedded Python in a LAMMPS input script

doc/src/Section_history.txt

@@ -37,7 +37,7 @@ pitfalls or alternatives.
 
 Please see some of the closed issues for examples of how to
 suggest code enhancements, submit proposed changes, or report
-elated issues and how they are resoved. 
+possible bugs and how they are resoved.
 
 As an alternative to using GitHub, you may e-mail the
 "core developers"_http://lammps.sandia.gov/authors.html or send

doc/src/Section_howto.txt

@@ -68,7 +68,7 @@ Look at the {in.chain} input script provided in the {bench} directory
 of the LAMMPS distribution to see the original script that these 2
 scripts are based on.  If that script had the line
 
-restart	        50 tmp.restart :pre
+restart         50 tmp.restart :pre
 
 added to it, it would produce 2 binary restart files (tmp.restart.50
 and tmp.restart.100) as it ran.
@@ -76,17 +76,17 @@ and tmp.restart.100) as it ran.
 This script could be used to read the 1st restart file and re-run the
 last 50 timesteps:
 
-read_restart	tmp.restart.50 :pre
+read_restart    tmp.restart.50 :pre
 
-neighbor	0.4 bin
+neighbor        0.4 bin
-neigh_modify	every 1 delay 1 :pre
+neigh_modify    every 1 delay 1 :pre
 
-fix		1 all nve
+fix             1 all nve
-fix		2 all langevin 1.0 1.0 10.0 904297 :pre
+fix             2 all langevin 1.0 1.0 10.0 904297 :pre
 
-timestep	0.012 :pre
+timestep        0.012 :pre
 
-run		50 :pre
+run             50 :pre
 
 Note that the following commands do not need to be repeated because
 their settings are included in the restart file: {units, atom_style,
@@ -107,25 +107,25 @@ lmp_g++ -r tmp.restart.50 tmp.restart.data :pre
 
 Then, this script could be used to re-run the last 50 steps:
 
-units		lj
+units           lj
-atom_style	bond
+atom_style      bond
-pair_style	lj/cut 1.12
+pair_style      lj/cut 1.12
-pair_modify	shift yes
+pair_modify     shift yes
-bond_style	fene
+bond_style      fene
 special_bonds   0.0 1.0 1.0 :pre
 
-read_data	tmp.restart.data :pre
+read_data       tmp.restart.data :pre
 
-neighbor	0.4 bin
+neighbor        0.4 bin
-neigh_modify	every 1 delay 1 :pre
+neigh_modify    every 1 delay 1 :pre
 
-fix		1 all nve
+fix             1 all nve
-fix		2 all langevin 1.0 1.0 10.0 904297 :pre
+fix             2 all langevin 1.0 1.0 10.0 904297 :pre
 
-timestep	0.012 :pre
+timestep        0.012 :pre
 
-reset_timestep	50
+reset_timestep  50
-run		50 :pre
+run             50 :pre
 
 Note that nearly all the settings specified in the original {in.chain}
 script must be repeated, except the {pair_coeff} and {bond_coeff}
@@ -2092,11 +2092,11 @@ lattice      fcc 5.376 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1
 region       box block 0 4 0 4 0 4
 create_box   1 box
 create_atoms 1 box
-mass	     1 39.948
+mass         1 39.948
 pair_style   lj/cut 13.0
 pair_coeff   * * 0.2381 3.405
 timestep     $\{dt\}
-thermo	     $d :pre
+thermo       $d :pre
 
 # equilibration and thermalization :pre
 

doc/src/Section_python.txt

@@ -552,32 +552,32 @@ lmp.command(cmd)         # invoke a single LAMMPS command, cmd = "run 100" :pre
 
 xlo = lmp.extract_global(name,type)  # extract a global quantity
                                      # name = "boxxlo", "nlocal", etc
-				     # type = 0 = int
+                                     # type = 0 = int
-				     #        1 = double :pre
+                                     #        1 = double :pre
 
 coords = lmp.extract_atom(name,type)      # extract a per-atom quantity
                                           # name = "x", "type", etc
-				          # type = 0 = vector of ints
+                                          # type = 0 = vector of ints
-				          #        1 = array of ints
+                                          #        1 = array of ints
-				          #        2 = vector of doubles
+                                          #        2 = vector of doubles
-				          #        3 = array of doubles :pre
+                                          #        3 = array of doubles :pre
 
 eng = lmp.extract_compute(id,style,type)  # extract value(s) from a compute
 v3 = lmp.extract_fix(id,style,type,i,j)   # extract value(s) from a fix
                                           # id = ID of compute or fix
-					  # style = 0 = global data
+                                          # style = 0 = global data
-					  #	    1 = per-atom data
+                                          #         1 = per-atom data
-					  #         2 = local data
+                                          #         2 = local data
-					  # type = 0 = scalar
+                                          # type = 0 = scalar
-					  #	   1 = vector
+                                          #        1 = vector
-					  #        2 = array
+                                          #        2 = array
-					  # i,j = indices of value in global vector or array :pre
+                                          # i,j = indices of value in global vector or array :pre
 
 var = lmp.extract_variable(name,group,flag)  # extract value(s) from a variable
-	                                     # name = name of variable
+                                             # name = name of variable
-					     # group = group ID (ignored for equal-style variables)
+                                             # group = group ID (ignored for equal-style variables)
-					     # flag = 0 = equal-style variable
+                                             # flag = 0 = equal-style variable
-					     #        1 = atom-style variable :pre
+                                             #        1 = atom-style variable :pre
 
 flag = lmp.set_variable(name,value)       # set existing named string-style variable to value, flag = 0 if successful
 natoms = lmp.get_natoms()                 # total # of atoms as int

doc/src/atom_style.txt

@@ -14,7 +14,7 @@ atom_style style args :pre
 
 style = {angle} or {atomic} or {body} or {bond} or {charge} or {dipole} or \
         {dpd} or {electron} or {ellipsoid} or {full} or {line} or {meso} or \
-	{molecular} or {peri} or {smd} or {sphere} or {tri} or \
+        {molecular} or {peri} or {smd} or {sphere} or {tri} or \
         {template} or {hybrid} :ulb,l
   args = none for any style except the following
   {body} args = bstyle bstyle-args

doc/src/balance.txt

@@ -319,14 +319,16 @@ accurately would be impractical and slow down the computation.
 Instead the {weight} keyword implements several ways to influence the
 per-particle weights empirically by properties readily available or
 using the user's knowledge of the system.  Note that the absolute
-value of the weights are not important; their ratio is what is used to
+value of the weights are not important; only their relative ratios
-assign particles to processors.  A particle with a weight of 2.5 is
+affect which particle is assigned to which processor.  A particle with
-assumed to require 5x more computational than a particle with a weight
+a weight of 2.5 is assumed to require 5x more computational than a
-of 0.5.
+particle with a weight of 0.5.  For all the options below the weight
+assigned to a particle must be a positive value; an error will be be
+generated if a weight is <= 0.0.
 
 Below is a list of possible weight options with a short description of
 their usage and some example scenarios where they might be applicable.
-It is possible to apply multiple weight flags and the weightins they
+It is possible to apply multiple weight flags and the weightings they
 induce will be combined through multiplication.  Most of the time,
 however, it is sufficient to use just one method.
 
@@ -346,13 +348,24 @@ the computational cost for each group remains constant over time.
 This is a purely empirical weighting, so a series test runs to tune
 the assigned weight factors for optimal performance is recommended.
 
-The {neigh} weight style assigns a weight to each particle equal to
+The {neigh} weight style assigns the same weight to each particle
-its number of neighbors divided by the avergage number of neighbors
+owned by a processor based on the total count of neighbors in the
-for all particles.  The {factor} setting is then appied as an overall
+neighbor list owned by that processor.  The motivation is that more
-scale factor to all the {neigh} weights which allows tuning of the
+neighbors means a higher computational cost.  The style does not use
-impact of this style.  A {factor} smaller than 1.0 (e.g. 0.8) often
+neighbors per atom to assign a unique weight to each atom, because
-results in the best performance, since the number of neighbors is
+that value can vary depending on how the neighbor list is built.
-likely to overestimate the ideal weight.
+
+The {factor} setting is applied as an overall scale factor to the
+{neigh} weights which allows adjustment of their impact on the
+balancing operation.  The specified {factor} value must be positive.
+A value > 1.0 will increase the weights so that the ratio of max
+weight to min weight increases by {factor}.  A value < 1.0 will
+decrease the weights so that the ratio of max weight to min weight
+decreases by {factor}.  In both cases the intermediate weight values
+increase/decrease proportionally as well.  A value = 1.0 has no effect
+on the {neigh} weights.  As a rule of thumb, we have found a {factor}
+of about 0.8 often results in the best performance, since the number
+of neighbors is likely to overestimate the ideal weight.
 
 This weight style is useful for systems where there are different
 cutoffs used for different pairs of interations, or the density
@@ -368,35 +381,48 @@ weights are computed.  Inserting a "run 0 post no"_run.html command
 before issuing the {balance} command, may be a workaround for this
 case, as it will induce the neighbor list to be built.
 
-The {time} weight style uses "timer data"_timer.html to estimate a
+The {time} weight style uses "timer data"_timer.html to estimate
-weight for each particle.  It uses the same information as is used for
+weights.  It assigns the same weight to each particle owned by a
-the "MPI task timing breakdown"_Section_start.html#start_8, namely,
+processor based on the total computational time spent by that
-the timings for sections {Pair}, {Bond}, {Kspace}, and {Neigh}.  The
+processor.  See details below on what time window is used.  It uses
-time spent in these sections of the timestep are measured for each MPI
+the same timing information as is used for the "MPI task timing
-rank, summed up, then converted into a cost for each MPI rank relative
+breakdown"_Section_start.html#start_8, namely, for sections {Pair},
-to the average cost over all MPI ranks for the same sections.  That
+{Bond}, {Kspace}, and {Neigh}.  The time spent in those portions of
-cost then evenly distributed over all the particles owned by that
+the timestep are measured for each MPI rank, summed, then divided by
-rank.  Finally, the {factor} setting is then appied as an overall
+the number of particles owned by that processor.  I.e. the weight is
-scale factor to all the {time} weights as a way to fine tune the
+an effective CPU time/particle averaged over the particles on that
-impact of this weight style.  Good {factor} values to use are
+processor.
-typically between 0.5 and 1.2.
 
-For the {balance} command the timing data is taken from the preceding
+The {factor} setting is applied as an overall scale factor to the
-run command, i.e. the timings are for the entire previous run.  For
+{time} weights which allows adjustment of their impact on the
-the {fix balance} command the timing data is for only the timesteps
+balancing operation.  The specified {factor} value must be positive.
-since the last balancing operation was performed.  If timing
+A value > 1.0 will increase the weights so that the ratio of max
-information for the required sections is not available, e.g. at the
+weight to min weight increases by {factor}.  A value < 1.0 will
-beginning of a run, or when the "timer"_timer.html command is set to
+decrease the weights so that the ratio of max weight to min weight
-either {loop} or {off}, a warning is issued.  In this case no weights
+decreases by {factor}.  In both cases the intermediate weight values
-are computed.
+increase/decrease proportionally as well.  A value = 1.0 has no effect
+on the {time} weights.  As a rule of thumb, effective values to use
+are typicall between 0.5 and 1.2.  Note that the timer quantities
+mentioned above can be affected by communication which occurs in the
+middle of the operations, e.g. pair styles with intermediate exchange
+of data witin the force computation, and likewise for KSpace solves.
 
-This weight style is the most generic one, and should be tried first,
+When using the {time} weight style with the {balance} command, the
-if neither the {group} or {neigh} styles are easily applicable.
+timing data is taken from the preceding run command, i.e. the timings
-However, since the computed cost function is averaged over all local
+are for the entire previous run.  For the {fix balance} command the
-particles this weight style may not be highly accurate.  This style
+timing data is for only the timesteps since the last balancing
-can also be effective as a secondary weight in combination with either
+operation was performed.  If timing information for the required
-{group} or {neigh} to offset some of inaccuracies in either of those
+sections is not available, e.g. at the beginning of a run, or when the
-heuristics.
+"timer"_timer.html command is set to either {loop} or {off}, a warning
+is issued.  In this case no weights are computed.
+
+NOTE: The {time} weight style is the most generic option, and should
+be tried first, unless the {group} style is easily applicable.
+However, since the computed cost function is averaged over all
+particles on a processor, the weights may not be highly accurate.
+This style can also be effective as a secondary weight in combination
+with either {group} or {neigh} to offset some of inaccuracies in
+either of those heuristics.
 
 The {var} weight style assigns per-particle weights by evaluating an
 "atom-style variable"_variable.html specified by {name}.  This is

doc/src/comm_modify.txt

@@ -135,7 +135,7 @@ and angular momentum of a particle.  If the {vel} option is set to
 {yes}, then ghost atoms store these quantities; if {no} then they do
 not.  The {yes} setting is needed by some pair styles which require
 the velocity state of both the I and J particles to compute a pairwise
-I,J interaction.
+I,J interaction, as well as by some compute and fix commands.
 
 Note that if the "fix deform"_fix_deform.html command is being used
 with its "remap v" option enabled, then the velocities for ghost atoms

doc/src/compute_heat_flux.txt

@@ -152,11 +152,11 @@ lattice      fcc 5.376 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1
 region       box block 0 4 0 4 0 4
 create_box   1 box
 create_atoms 1 box
-mass	     1 39.948
+mass         1 39.948
 pair_style   lj/cut 13.0
 pair_coeff   * * 0.2381 3.405
 timestep     $\{dt\}
-thermo	     $d :pre
+thermo       $d :pre
 
 # equilibration and thermalization :pre
 

doc/src/compute_pe_atom.txt

@@ -52,7 +52,7 @@ The KSpace contribution is calculated using the method in
 "(Heyes)"_#Heyes for the Ewald method and a related method for PPPM,
 as specified by the "kspace_style pppm"_kspace_style.html command.
 For PPPM, the calcluation requires 1 extra FFT each timestep that
-per-atom energy is calculated.  Thie "document"_PDF/kspace.pdf
+per-atom energy is calculated.  This "document"_PDF/kspace.pdf
 describes how the long-range per-atom energy calculation is performed.
 
 Various fixes can contribute to the per-atom potential energy of the
@@ -68,9 +68,9 @@ As an example of per-atom potential energy compared to total potential
 energy, these lines in an input script should yield the same result
 in the last 2 columns of thermo output:
 
-compute		peratom all pe/atom
+compute        peratom all pe/atom
-compute		pe all reduce sum c_peratom
+compute        pe all reduce sum c_peratom
-thermo_style	custom step temp etotal press pe c_pe :pre
+thermo_style   custom step temp etotal press pe c_pe :pre
 
 NOTE: The per-atom energy does not any Lennard-Jones tail corrections
 invoked by the "pair_modify tail yes"_pair_modify.html command, since

doc/src/compute_property_atom.txt

@@ -16,20 +16,20 @@ ID, group-ID are documented in "compute"_compute.html command :ulb,l
 property/atom = style name of this compute command :l
 input = one or more atom attributes :l
   possible attributes = id, mol, proc, type, mass,
- 	                x, y, z, xs, ys, zs, xu, yu, zu, ix, iy, iz,
+                        x, y, z, xs, ys, zs, xu, yu, zu, ix, iy, iz,
-		        vx, vy, vz, fx, fy, fz,
+                        vx, vy, vz, fx, fy, fz,
                         q, mux, muy, muz, mu,
                         radius, diameter, omegax, omegay, omegaz,
-			angmomx, angmomy, angmomz,
+                        angmomx, angmomy, angmomz,
-			shapex,shapey, shapez,
+                        shapex,shapey, shapez,
-		        quatw, quati, quatj, quatk, tqx, tqy, tqz,
+                        quatw, quati, quatj, quatk, tqx, tqy, tqz,
-			end1x, end1y, end1z, end2x, end2y, end2z,
+                        end1x, end1y, end1z, end2x, end2y, end2z,
-			corner1x, corner1y, corner1z,
+                        corner1x, corner1y, corner1z,
-			corner2x, corner2y, corner2z,
+                        corner2x, corner2y, corner2z,
-			corner3x, corner3y, corner3z,
+                        corner3x, corner3y, corner3z,
-			nbonds,
+                        nbonds,
                         vfrac, s0,
-			spin, eradius, ervel, erforce,
+                        spin, eradius, ervel, erforce,
                         rho, drho, e, de, cv,
                         i_name, d_name :pre
       id = atom ID

doc/src/compute_property_local.txt

@@ -15,12 +15,12 @@ compute ID group-ID property/local attribute1 attribute2 ... keyword args ... :p
 ID, group-ID are documented in "compute"_compute.html command :ulb,l
 property/local = style name of this compute command :l
 one or more attributes may be appended :l
-  possible attributes =  natom1 natom2 ntype1 ntype2
+  possible attributes = natom1 natom2 ntype1 ntype2
-		         patom1 patom2 ptype1 ptype2
+                        patom1 patom2 ptype1 ptype2
-                         batom1 batom2 btype
+                        batom1 batom2 btype
-                         aatom1 aatom2 aatom3 atype
+                        aatom1 aatom2 aatom3 atype
-                         datom1 datom2 datom3 dtype
+                        datom1 datom2 datom3 dtype
-                         iatom1 iatom2 iatom3 itype :pre
+                        iatom1 iatom2 iatom3 itype :pre
 
      natom1, natom2 = IDs of 2 atoms in each pair (within neighbor cutoff)
      ntype1, ntype2 = type of 2 atoms in each pair (within neighbor cutoff)
@@ -129,8 +129,6 @@ The attributes that start with "a", "d", "i", refer to similar values
 for "angles"_angle_style.html, "dihedrals"_dihedral_style.html, and
 "impropers"_improper_style.html.
 
-The optional {cutoff} keyword
-
 [Output info:]
 
 This compute calculates a local vector or local array depending on the

doc/src/compute_reduce.txt

@@ -155,8 +155,8 @@ Thus, for example, if you wish to use this compute to find the bond
 with maximum stretch, you can do it as follows:
 
 compute 1 all property/local batom1 batom2
-compute	2 all bond/local dist
+compute 2 all bond/local dist
-compute	3 all reduce max c_1\[1\] c_1\[2\] c_2 replace 1 3 replace 2 3
+compute 3 all reduce max c_1\[1\] c_1\[2\] c_2 replace 1 3 replace 2 3
 thermo_style custom step temp c_3\[1\] c_3\[2\] c_3\[3\] :pre
 
 The first two input values in the compute reduce command are vectors

doc/src/compute_rigid_local.txt

@@ -17,11 +17,11 @@ rigid/local = style name of this compute command :l
 rigidID = ID of fix rigid/small command or one of its variants :l
 input = one or more rigid body attributes :l
   possible attributes = id, mol, mass,
- 	                x, y, z, xu, yu, zu, ix, iy, iz
+                        x, y, z, xu, yu, zu, ix, iy, iz
-		        vx, vy, vz, fx, fy, fz, 
+                        vx, vy, vz, fx, fy, fz,
                         omegax, omegay, omegaz,
-			angmomx, angmomy, angmomz,
+                        angmomx, angmomy, angmomz,
-		        quatw, quati, quatj, quatk, 
+                        quatw, quati, quatj, quatk,
                         tqx, tqy, tqz,
                         inertiax, inertiay, inertiaz
       id = atom ID of atom within body which owns body properties

doc/src/compute_stress_atom.txt

@@ -128,10 +128,10 @@ d = dimension and V is the volume of the system, the result should be
 These lines in an input script for a 3d system should yield that
 result.  I.e. the last 2 columns of thermo output will be the same:
 
-compute		peratom all stress/atom NULL
+compute        peratom all stress/atom NULL
-compute		p all reduce sum c_peratom\[1\] c_peratom\[2\] c_peratom\[3\]
+compute        p all reduce sum c_peratom\[1\] c_peratom\[2\] c_peratom\[3\]
-variable	press equal -(c_p\[1\]+c_p\[2\]+c_p\[3\])/(3*vol)
+variable       press equal -(c_p\[1\]+c_p\[2\]+c_p\[3\])/(3*vol)
-thermo_style	custom step temp etotal press v_press :pre
+thermo_style   custom step temp etotal press v_press :pre
 
 [Output info:]
 

doc/src/create_atoms.txt

@@ -218,14 +218,14 @@ larger version.
 
 variable        x equal 100
 variable        y equal 25
-lattice		hex 0.8442
+lattice         hex 0.8442
-region		box block 0 $x 0 $y -0.5 0.5
+region          box block 0 $x 0 $y -0.5 0.5
-create_box	1 box :pre
+create_box      1 box :pre
 
 variable        xx equal 0.0
 variable        yy equal 0.0
 variable        v equal "(0.2*v_y*ylat * cos(v_xx/xlat * 2.0*PI*4.0/v_x) + 0.5*v_y*ylat - v_yy) > 0.0"
-create_atoms	1 box var v set x xx set y yy :pre
+create_atoms    1 box var v set x xx set y yy :pre
 
 :c,image(JPG/sinusoid_small.jpg,JPG/sinusoid.jpg)
 

doc/src/dump.txt

@@ -55,13 +55,13 @@ args = list of arguments for a particular style :l
 
   {custom} or {custom/gz} or {custom/mpiio} args = list of atom attributes
     possible attributes = id, mol, proc, procp1, type, element, mass,
-			  x, y, z, xs, ys, zs, xu, yu, zu, 
+                          x, y, z, xs, ys, zs, xu, yu, zu,
-			  xsu, ysu, zsu, ix, iy, iz,
+                          xsu, ysu, zsu, ix, iy, iz,
-			  vx, vy, vz, fx, fy, fz,
+                          vx, vy, vz, fx, fy, fz,
                           q, mux, muy, muz, mu,
                           radius, diameter, omegax, omegay, omegaz,
-			  angmomx, angmomy, angmomz, tqx, tqy, tqz,
+                          angmomx, angmomy, angmomz, tqx, tqy, tqz,
-			  c_ID, c_ID\[N\], f_ID, f_ID\[N\], v_name :pre
+                          c_ID, c_ID\[N\], f_ID, f_ID\[N\], v_name :pre
 
       id = atom ID
       mol = molecule ID

doc/src/dump_custom_vtk.txt

@@ -20,14 +20,14 @@ file = name of file to write dump info to :l
 args = list of arguments for a particular style :l
   {custom/vtk} args = list of atom attributes
     possible attributes = id, mol, proc, procp1, type, element, mass,
-			  x, y, z, xs, ys, zs, xu, yu, zu, 
+                          x, y, z, xs, ys, zs, xu, yu, zu,
-			  xsu, ysu, zsu, ix, iy, iz,
+                          xsu, ysu, zsu, ix, iy, iz,
-			  vx, vy, vz, fx, fy, fz,
+                          vx, vy, vz, fx, fy, fz,
                           q, mux, muy, muz, mu,
                           radius, diameter, omegax, omegay, omegaz,
-			  angmomx, angmomy, angmomz, tqx, tqy, tqz,
+                          angmomx, angmomy, angmomz, tqx, tqy, tqz,
-			  spin, eradius, ervel, erforce,
+                          spin, eradius, ervel, erforce,
-			  c_ID, c_ID\[N\], f_ID, f_ID\[N\], v_name :pre
+                          c_ID, c_ID\[N\], f_ID, f_ID\[N\], v_name :pre
 
       id = atom ID
       mol = molecule ID

doc/src/dump_modify.txt

@@ -49,8 +49,8 @@ keyword = {append} or {buffer} or {element} or {every} or {fileper} or {first} o
      -N = sort per-atom lines in descending order by the Nth column
   {thresh} args = attribute operation value
     attribute = same attributes (x,fy,etotal,sxx,etc) used by dump custom style
-    operation = "<" or "<=" or ">" or ">=" or "==" or "!="
+    operation = "<" or "<=" or ">" or ">=" or "==" or "!=" or "|^"
-    value = numeric value to compare to
+    value = numeric value to compare to, or LAST
     these 3 args can be replaced by the word "none" to turn off thresholding
   {unwrap} arg = {yes} or {no} :pre
 these keywords apply only to the {image} and {movie} "styles"_dump_image.html :l
@@ -215,17 +215,17 @@ to the dump file.  The {every} keyword cannot be used with the dump
 For example, the following commands will
 write snapshots at timesteps 0,10,20,30,100,200,300,1000,2000,etc:
 
-variable	s equal logfreq(10,3,10)
+variable        s equal logfreq(10,3,10)
-dump		1 all atom 100 tmp.dump
+dump            1 all atom 100 tmp.dump
-dump_modify	1 every v_s first yes :pre
+dump_modify     1 every v_s first yes :pre
 
 The following commands would write snapshots at the timesteps listed
 in file tmp.times:
 
 variable        f file tmp.times
-variable	s equal next(f)
+variable        s equal next(f)
-dump		1 all atom 100 tmp.dump
+dump            1 all atom 100 tmp.dump
-dump_modify	1 every v_s :pre
+dump_modify     1 every v_s :pre
 
 NOTE: When using a file-style variable with the {every} keyword, the
 file of timesteps must list a first timestep that is beyond the
@@ -458,16 +458,56 @@ as well as memory, versus unsorted output.
 
 The {thresh} keyword only applies to the dump {custom}, {cfg},
 {image}, and {movie} styles.  Multiple thresholds can be specified.
-Specifying "none" turns off all threshold criteria.  If thresholds are
+Specifying {none} turns off all threshold criteria.  If thresholds are
 specified, only atoms whose attributes meet all the threshold criteria
 are written to the dump file or included in the image.  The possible
 attributes that can be tested for are the same as those that can be
 specified in the "dump custom"_dump.html command, with the exception
 of the {element} attribute, since it is not a numeric value.  Note
-that different attributes can be output by the dump custom command
+that a different attributes can be used than those output by the "dump
-than are used as threshold criteria by the dump_modify command.
+custom"_dump.html command.  E.g. you can output the coordinates and
-E.g. you can output the coordinates and stress of atoms whose energy
+stress of atoms whose energy is above some threshold.
-is above some threshold.
+
+If an atom-style variable is used as the attribute, then it can
+produce continuous numeric values or effective Boolean 0/1 values
+which may be useful for the comparision operation.  Boolean values can
+be generated by variable formulas that use comparison or Boolean math
+operators or special functions like gmask() and rmask() and grmask().
+See the "variable"_variable.html command doc page for details.
+
+The specified value must be a simple numeric value or the word LAST.
+If LAST is used, it refers to the value of the attribute the last time
+the dump command was invoked to produce a snapshot.  This is a way to
+only dump atoms whose attribute has changed (or not changed).
+Three examples follow.
+
+dump_modify ... thresh ix != LAST :pre
+
+This will dump atoms which have crossed the periodic x boundary of the
+simulation box since the last dump.  (Note that atoms that crossed
+once and then crossed back between the two dump timesteps would not be
+included.)
+
+region foo sphere 10 20 10 15
+variable inregion atom rmask(foo)
+dump_modify ... thresh v_inregion |^ LAST
+
+This will dump atoms which crossed the boundary of the spherical
+region since the last dump.
+
+variable charge atom "(q > 0.5) || (q < -0.5)"
+dump_modify ... thresh v_charge |^ LAST
+
+This will dump atoms whose charge has changed from an absolute value
+less than 1/2 to greater than 1/2 (or vice versa) since the last dump.
+E.g. due to reactions and subsequent charge equilibration in a
+reactive force field.
+
+The choice of operations are the usual comparison operators.  The XOR
+operation (exclusive or) is also included as "|^".  In this context,
+XOR means that if either the attribute or value is 0.0 and the other
+is non-zero, then the result is "true" and the threshold criterion is
+met.  Otherwise it is not met.
 
 :line
 
@@ -643,10 +683,10 @@ this is used.
 variable        colors string &
                 "red green blue yellow white &
                 purple pink orange lime gray"
-variable	mol atom mol%10
+variable        mol atom mol%10
-dump		1 all image 250 image.*.jpg v_mol type &
+dump            1 all image 250 image.*.jpg v_mol type &
-		zoom 1.6 adiam 1.5
+                zoom 1.6 adiam 1.5
-dump_modify	1 pad 5 amap 0 10 sa 1 10 $\{colors\} :pre
+dump_modify     1 pad 5 amap 0 10 sa 1 10 $\{colors\} :pre
 
 In this case, 10 colors are defined, and molecule IDs are
 mapped to one of the colors, even if there are 1000s of molecules.

doc/src/fix_ave_correlate.txt

@@ -58,7 +58,7 @@ keyword = {type} or {ave} or {start} or {prefactor} or {file} or {overwrite} or
 fix 1 all ave/correlate 5 100 1000 c_myTemp file temp.correlate
 fix 1 all ave/correlate 1 50 10000 &
           c_thermo_press\[1\] c_thermo_press\[2\] c_thermo_press\[3\] &
-	  type upper ave running title1 "My correlation data" :pre
+          type upper ave running title1 "My correlation data" :pre
 fix 1 all ave/correlate 1 50 10000 c_thermo_press\[*\]
 
 [Description:]

doc/src/fix_ave_correlate_long.txt

@@ -55,7 +55,7 @@ keyword = {type} or {start} or {file} or {overwrite} or {title1} or {title2} or
 fix 1 all ave/correlate/long 5 1000 c_myTemp file temp.correlate
 fix 1 all ave/correlate/long 1 10000 &
           c_thermo_press\[1\] c_thermo_press\[2\] c_thermo_press\[3\] &
-	  type upper title1 "My correlation data" nlen 15 ncount 3 :pre
+          type upper title1 "My correlation data" nlen 15 ncount 3 :pre
 
 [Description:]
 

doc/src/fix_deform.txt

@@ -28,7 +28,7 @@ parameter = {x} or {y} or {z} or {xy} or {xz} or {yz}
         factor = multiplicative factor for change in box length at end of run
       {vel} value = V
         V = change box length at this velocity (distance/time units),
-	    effectively an engineering strain rate
+            effectively an engineering strain rate
       {erate} value = R
         R = engineering strain rate (1/time units)
       {trate} value = R
@@ -36,10 +36,10 @@ parameter = {x} or {y} or {z} or {xy} or {xz} or {yz}
       {volume} value = none = adjust this dim to preserve volume of system
       {wiggle} values = A Tp
         A = amplitude of oscillation (distance units)
-	Tp = period of oscillation (time units)
+        Tp = period of oscillation (time units)
       {variable} values = v_name1 v_name2
         v_name1 = variable with name1 for box length change as function of time
-	v_name2 = variable with name2 for change rate as function of time
+        v_name2 = variable with name2 for change rate as function of time
   {xy}, {xz}, {yz} args = style value
     style = {final} or {delta} or {vel} or {erate} or {trate} or {wiggle}
       {final} value = tilt
@@ -48,17 +48,17 @@ parameter = {x} or {y} or {z} or {xy} or {xz} or {yz}
         dtilt = change in tilt factor at end of run (distance units)
       {vel} value = V
         V = change tilt factor at this velocity (distance/time units),
-	    effectively an engineering shear strain rate
+            effectively an engineering shear strain rate
       {erate} value = R
         R = engineering shear strain rate (1/time units)
       {trate} value = R
         R = true shear strain rate (1/time units)
       {wiggle} values = A Tp
         A = amplitude of oscillation (distance units)
-	Tp = period of oscillation (time units)
+        Tp = period of oscillation (time units)
       {variable} values = v_name1 v_name2
         v_name1 = variable with name1 for tilt change as function of time
-	v_name2 = variable with name2 for change rate as function of time :pre
+        v_name2 = variable with name2 for change rate as function of time :pre
 
 zero or more keyword/value pairs may be appended :l
 keyword = {remap} or {flip} or {units} :l

doc/src/fix_dpd_energy.txt

@@ -0,0 +1,83 @@
+"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
+
+:link(lws,http://lammps.sandia.gov)
+:link(ld,Manual.html)
+:link(lc,Section_commands.html#comm)
+
+:line
+
+fix dpd/energy command :h3
+
+[Syntax:]
+
+fix ID group-ID dpd/energy :pre
+
+ID, group-ID are documented in "fix"_fix.html command
+dpd/energy = style name of this fix command :ul
+
+[Examples:]
+
+fix 1 all dpd/energy :pre
+
+[Description:]
+
+Perform constant energy dissipative particle dynamics (DPD-E)
+integration.  This fix updates the internal energies for particles in
+the group at each timestep.  It must be used in conjunction with a
+deterministic integrator (e.g. "fix nve"_fix_nve.html) that updates
+the particle positions and velocities.
+
+For fix {dpd/energy}, the particle internal temperature is related to
+the particle internal energy through a mesoparticle equation of state.
+An additional fix must be specified that defines the equation of state
+for each particle, e.g. "fix eos/cv"_fix_eos_cv.html.
+
+This fix must be used with the "pair_style
+dpd/fdt/energy"_pair_style.html command.
+
+Note that numerous variants of DPD can be specified by choosing an
+appropriate combination of the integrator and "pair_style
+dpd/fdt/energy"_pair_style.html command.  DPD under isoenergetic conditions
+can be specified by using fix {dpd/energy}, fix {nve} and pair_style
+{dpd/fdt/energy}.  DPD under isoenthalpic conditions can
+be specified by using fix {dpd/energy}, fix {nph} and pair_style
+{dpd/fdt/energy}.  Examples of each DPD variant are provided in the
+examples/USER/dpd directory.
+
+:line
+
+[Restrictions:]
+
+This command is part of the USER-DPD package.  It is only enabled if
+LAMMPS was built with that package.  See the "Making
+LAMMPS"_Section_start.html#start_3 section for more info.
+
+This fix must be used with an additional fix that specifies time
+integration, e.g. "fix nve"_fix_nve.html.
+
+The fix {dpd/energy} requires the {dpd} "atom_style"_atom_style.html
+to be used in order to properly account for the particle internal
+energies and temperature.
+
+The fix {dpd/energy} must be used with an additional fix that specifies the
+mesoparticle equation of state for each particle.
+
+[Related commands:]
+
+"fix nve"_fix_nve.html "fix eos/cv"_fix_eos_cv.html
+
+[Default:] none
+
+:line
+
+:link(Lisal)
+[(Lisal)] M. Lisal, J.K. Brennan, J. Bonet Avalos, "Dissipative
+particle dynamics at isothermal, isobaric, isoenergetic, and
+isoenthalpic conditions using Shardlow-like splitting algorithms.",
+J. Chem. Phys., 135, 204105 (2011).
+
+:link(Larentzos)
+[(Larentzos)] J.P. Larentzos, J.K. Brennan, J.D. Moore, and
+W.D. Mattson, "LAMMPS Implementation of Constant Energy Dissipative
+Particle Dynamics (DPD-E)", ARL-TR-6863, U.S. Army Research
+Laboratory, Aberdeen Proving Ground, MD (2014).

doc/src/fix_flow_gauss.txt

@@ -63,7 +63,7 @@ applied by GD before computing a pressure drop or comparing it to
 other methods, such as the pump method "(Zhu)"_#Zhu. The pressure
 correction is discussed and described in "(Strong)"_#Strong.
 
-NOTE: For a complete example including the considerations discussed
+For a complete example including the considerations discussed
 above, see the examples/USER/flow_gauss directory.
 
 NOTE: Only the flux of the atoms in group-ID will be conserved. If the
@@ -93,6 +93,19 @@ work on the system must have {fix_modify energy yes} set as well. This
 includes thermostat fixes and any constraints that hold the positions
 of wall atoms fixed, such as "fix spring/self"_fix_spring_self.html.
 
+If this fix is used in a simulation with the "rRESPA"_run_style.html
+integrator, the applied acceleration must be computed and applied at the same
+rRESPA level as the interactions between the flowing fluid and the obstacle.
+The rRESPA level at which the acceleration is applied can be changed using
+the "fix_modify"_fix_modify.html {respa} option discussed below. If the
+flowing fluid and the obstacle interact through multiple interactions that are
+computed at different rRESPA levels, then there must be a separate flow/gauss
+fix for each level. For example, if the flowing fluid and obstacle interact
+through pairwise and long-range Coulomb interactions, which are computed at
+rRESPA levels 3 and 4, respectively, then there must be two separate
+flow/gauss fixes, one that specifies {fix_modify respa 3} and one with
+{fix_modify respa 4}.
+
 :line
 
 [Restart, fix_modify, output, run start/stop, minimize info:]
@@ -109,6 +122,11 @@ fix to subtract the work done from the
 system's potential energy as part of "thermodynamic
 output"_thermo_style.html.
 
+The "fix_modify"_fix_modify.html {respa} option is supported by this
+fix. This allows the user to set at which level of the "rRESPA"_run_style.html
+integrator the fix computes and adds the external acceleration. Default is the
+outermost level.
+
 This fix computes a global scalar and a global 3-vector of forces,
 which can be accessed by various "output
 commands"_Section_howto.html#howto_15.  The scalar is the negative of the

doc/src/fix_msst.txt

@@ -120,7 +120,7 @@ The global vector contains four values in this order:
 To print these quantities to the log file with descriptive column
 headers, the following LAMMPS commands are suggested:
 
-fix		 msst all msst z 
+fix              msst all msst z
 fix_modify       msst energy yes
 variable dhug    equal f_msst\[1\]
 variable dray    equal f_msst\[2\]

doc/src/fix_qbmsst.txt

@@ -167,14 +167,14 @@ headers, the following LAMMPS commands are suggested. Here the
 the thermo keyword {etotal} to print the quantity <i>etot</i>.  See
 also the "thermo_style"_thermo_style.html command.
 
-fix		fix_id all msst z 
+fix             fix_id all msst z
-fix_modify	fix_id energy yes
+fix_modify      fix_id energy yes
-variable	dhug	equal f_fix_id\[1\]
+variable        dhug    equal f_fix_id\[1\]
-variable	dray	equal f_fix_id\[2\]
+variable        dray    equal f_fix_id\[2\]
-variable	lgr_vel	equal f_fix_id\[3\]
+variable        lgr_vel equal f_fix_id\[3\]
-variable	lgr_pos	equal f_fix_id\[4\]
+variable        lgr_pos equal f_fix_id\[4\]
-variable	T_qm	equal f_fix_id\[5\]
+variable        T_qm    equal f_fix_id\[5\]
-thermo_style	custom	step temp ke pe lz pzz etotal v_dhug v_dray v_lgr_vel v_lgr_pos v_T_qm f_fix_id :pre
+thermo_style    custom  step temp ke pe lz pzz etotal v_dhug v_dray v_lgr_vel v_lgr_pos v_T_qm f_fix_id :pre
 
 The global scalar under the entry f_fix_id is the quantity of thermo
 energy as an extra part of <i>etot</i>. This global scalar and the

doc/src/fix_rx.txt

@@ -75,7 +75,7 @@ but no more than max_steps will be taken. If max_steps is reached, an error warn
 is printed and the simulation is stopped.
 
 After each ODE step, the solution error {e} is tested and weighted using the absTol
-and relTol values. The error vector is weighted as {e} / (relTol * | {u} | + absTol) 
+and relTol values. The error vector is weighted as {e} / (relTol * |{u}| + absTol)
 where {u} is the solution vector. If the norm of the error is <= 1, the solution is
 accepted, {h} is increased by a proportional amount, and the next ODE step is begun.
 Otherwise, {h} is shrunk and the ODE step is repeated.

doc/src/fix_store_state.txt

@@ -17,8 +17,8 @@ store/state = style name of this fix command :l
 N = store atom attributes every N steps, N = 0 for initial store only :l
 input = one or more atom attributes :l
   possible attributes = id, mol, type, mass,
- 	                x, y, z, xs, ys, zs, xu, yu, zu, xsu, ysu, zsu, ix, iy, iz,
+                        x, y, z, xs, ys, zs, xu, yu, zu, xsu, ysu, zsu, ix, iy, iz,
-		        vx, vy, vz, fx, fy, fz,
+                        vx, vy, vz, fx, fy, fz,
                         q, mux, muy, muz, mu,
                         radius, diameter, omegax, omegay, omegaz,
                         angmomx, angmomy, angmomz, tqx, tqy, tqz,

doc/src/fix_temp_berendsen.txt

@@ -49,6 +49,10 @@ variable, it should be specified as v_name, where name is the variable
 name.  In this case, the variable will be evaluated each timestep, and
 its value used to determine the target temperature.
 
+NOTE: This thermostat will generate an error if the current
+temperature is zero at the end of a timestep.  It cannot rescale a
+zero temperature.
+
 Equal-style variables can specify formulas with various mathematical
 functions, and include "thermo_style"_thermo_style.html command
 keywords for the simulation box parameters and timestep and elapsed

doc/src/fix_temp_rescale.txt

@@ -43,6 +43,10 @@ Rescaling is performed every N timesteps.  The target temperature is a
 ramped value between the {Tstart} and {Tstop} temperatures at the
 beginning and end of the run.
 
+NOTE: This thermostat will generate an error if the current
+temperature is zero at the end of a timestep it is inovoked on.  It
+cannot rescale a zero temperature.
+
 {Tstart} can be specified as an equal-style "variable"_variable.html.
 In this case, the {Tstop} setting is ignored.  If the value is a
 variable, it should be specified as v_name, where name is the variable
@@ -50,7 +54,7 @@ name.  In this case, the variable will be evaluated each timestep, and
 its value used to determine the target temperature.
 
 Equal-style variables can specify formulas with various mathematical
-functions, and include "thermo_style"_thermo_style.html command
+functions, and include "thermo_style"_thermox_style.html command
 keywords for the simulation box parameters and timestep and elapsed
 time.  Thus it is easy to specify a time-dependent temperature.
 

doc/src/fix_wall_gran.txt

@@ -163,6 +163,8 @@ Any dimension (xyz) that has a granular wall must be non-periodic.
 
 [Related commands:]
 
-"fix move"_fix_move.html, "pair_style granular"_pair_gran.html
+"fix move"_fix_move.html,
+"fix wall/gran/region"_fix_wall_gran_region.html,
+"pair_style granular"_pair_gran.html
 
 [Default:] none

doc/src/fix_wall_gran_region.txt

@@ -0,0 +1,199 @@
+"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
+
+:link(lws,http://lammps.sandia.gov)
+:link(ld,Manual.html)
+:link(lc,Section_commands.html#comm)
+
+:line
+
+fix wall/gran/region command :h3
+
+[Syntax:]
+
+fix ID group-ID wall/gran/region fstyle Kn Kt gamma_n gamma_t xmu dampflag wallstyle regionID :pre
+
+ID, group-ID are documented in "fix"_fix.html command :ulb,l
+wall/region = style name of this fix command :l
+fstyle = style of force interactions between particles and wall :l
+  possible choices: hooke, hooke/history, hertz/history :pre
+Kn = elastic constant for normal particle repulsion (force/distance units or pressure units - see discussion below) :l
+Kt = elastic constant for tangential contact (force/distance units or pressure units - see discussion below) :l
+gamma_n = damping coefficient for collisions in normal direction (1/time units or 1/time-distance units - see discussion below) :l
+gamma_t = damping coefficient for collisions in tangential direction (1/time units or 1/time-distance units - see discussion below) :l
+xmu = static yield criterion (unitless value between 0.0 and 1.0e4) :l
+dampflag = 0 or 1 if tangential damping force is excluded or included :l
+wallstyle = region (see "fix wall/gran"_fix_wall_gran.html for options for other kinds of walls) :l
+region-ID = region whose boundary will act as wall :l,ule
+
+[Examples:]
+
+fix wall all wall/gran/region hooke/history 1000.0 200.0 200.0 100.0 0.5 1 region myCone :pre
+
+[Description:]
+
+Treat the surface of the geometric region defined by the {region-ID}
+as a bounding frictional wall which interacts with nearby finite-size
+granular particles when they are close enough to touch the wall.  See
+the "fix wall/region"_fix_wall_region.html and "fix
+wall/gran"_fix_wall_gran.html commands for related kinds of walls for
+non-granular particles and simpler wall geometries, respectively.
+
+Here are snapshots of example models using this command.
+Corresponding input scripts can be found in examples/granregion.
+Click on the images to see a bigger picture.  Movies of these
+simulations are "here on the Movies
+page"_http://lammps.sandia.gov/movies.html#granregion of the
+LAMMPS web site.
+
+:image(JPG/gran_funnel_small.jpg,JPG/gran_funnel.png)
+:image(JPG/gran_mixer_small.jpg,JPG/gran_mixer.png)
+
+:line
+
+The distance between a particle and the region boundary is the
+distance to the nearest point on the region surface.  The force the
+wall exerts on the particle is along the direction between that point
+and the particle center, which is the direction normal to the surface
+at that point.  Note that if the region surface is comprised of
+multiple "faces", then each face can exert a force on the particle if
+it is close enough.  E.g. for "region_style block"_region.html, a
+particle in the interior, near a corner of the block, could feel wall
+forces from 1, 2, or 3 faces of the block.
+
+Regions are defined using the "region"_region.html command.  Note that
+the region volume can be interior or exterior to the bounding surface,
+which will determine in which direction the surface interacts with
+particles, i.e. the direction of the surface normal. The exception to
+this is if one or more {open} options are specified for the region
+command, in which case particles interact with both the interior and
+exterior surfaces of regions.
+
+Regions can either be primitive shapes (block, sphere, cylinder, etc)
+or combinations of primitive shapes specified via the {union} or
+{intersect} region styles.  These latter styles can be used to
+construct particle containers with complex shapes.  Regions can also
+move dynamically via the "region"_region.html command keywords (move)
+and {rotate}, or change their shape by use of variables as inputs to
+the "region"_region.html command.  If such a region is used with this
+fix, then the region surface will move in time in the corresponding
+manner.
+
+NOTE: As discussed on the "region"_region.html command doc page,
+regions in LAMMPS do not get wrapped across periodic boundaries.  It
+is up to you to ensure that the region location with respect to
+periodic or non-periodic boundaries is specified appropriately via the
+"region"_region.html and "boundary"_boundary.html commands when using
+a region as a wall that bounds particle motion.
+
+NOTE: For primitive regions with sharp corners and/or edges (e.g. a
+block or cylinder), wall/particle forces are computed accurately for
+both interior and exterior regions.  For {union} and {intersect}
+regions, additional sharp corners and edges may be present due to the
+intersection of the surfaces of 2 or more primitive volumes.  These
+corners and edges can be of two types: concave or convex.  Concave
+points/edges are like the corners of a cube as seen by particles in
+the interior of a cube.  Wall/particle forces around these features
+are computed correctly.  Convex points/edges are like the corners of a
+cube as seen by particles exterior to the cube, i.e. the points jut
+into the volume where particles are present.  LAMMPS does NOT compute
+the location of these convex points directly, and hence wall/particle
+forces in the cutoff volume around these points suffer from
+inaccuracies.  The basic problem is that the outward normal of the
+surface is not continuous at these points.  This can cause particles
+to feel no force (they don't "see" the wall) when in one location,
+then move a distance epsilon, and suddenly feel a large force because
+they now "see" the wall.  In a worst-case scenario, this can blow
+particles out of the simulation box.  Thus, as a general rule you
+should not use the fix wall/gran/region command with {union} or
+{interesect} regions that have convex points or edges resulting from
+the union/intersection (convex points/edges in the union/intersection
+due to a single sub-region are still OK).
+
+NOTE: Similarly, you should not define {union} or {intersert} regions
+for use with this command that share an overlapping common face that
+is part of the overall outer boundary (interior boundary is OK), even
+if the face is smooth.  E.g. two regions of style block in a {union}
+region, where the two blocks overlap on one or more of their faces.
+This is because LAMMPS discards points that are part of multiple
+sub-regions when calculating wall/particle interactions, to avoid
+double-counting the interaction.  Having two coincident faces could
+cause the face to become invisible to the particles.  The solution is
+to make the two faces differ by epsilon in their position.
+
+The nature of the wall/particle interactions are determined by the
+{fstyle} setting.  It can be any of the styles defined by the
+"pair_style granular"_pair_gran.html commands.  Currently this is
+{hooke}, {hooke/history}, or {hertz/history}.  The equation for the
+force between the wall and particles touching it is the same as the
+corresponding equation on the "pair_style granular"_pair_gran.html doc
+page, but the effective radius is calculated using the radius of the
+particle and the radius of curvature of the wall at the contact point.
+
+Specifically, delta = radius - r = overlap of particle with wall,
+m_eff = mass of particle, and RiRj/Ri+Rj is the effective radius, with
+Rj replaced by the radius of curvature of the wall at the contact
+point.  The radius of curvature can be negative for a concave wall
+section, e.g. the interior of cylinder.  For a flat wall, delta =
+radius - r = overlap of particle with wall, m_eff = mass of particle,
+and the effective radius of contact is just the radius of the
+particle.
+
+The parameters {Kn}, {Kt}, {gamma_n}, {gamma_t}, {xmu} and {dampflag}
+have the same meaning and units as those specified with the
+"pair_style granular"_pair_gran.html commands.  This means a NULL can
+be used for either {Kt} or {gamma_t} as described on that page.  If a
+NULL is used for {Kt}, then a default value is used where {Kt} = 2/7
+{Kn}.  If a NULL is used for {gamma_t}, then a default value is used
+where {gamma_t} = 1/2 {gamma_n}.
+
+Note that you can choose a different force styles and/or different
+values for the 6 wall/particle coefficients than for particle/particle
+interactions.  E.g. if you wish to model the wall as a different
+material.
+
+[Restart, fix_modify, output, run start/stop, minimize info:]
+
+Similiar to "fix wall/gran"_fix_wall_gran.html command, this fix
+writes the shear friction state of atoms interacting with the wall to
+"binary restart files"_restart.html, so that a simulation can continue
+correctly if granular potentials with shear "history" effects are
+being used.  This fix also includes info about a moving region in the
+restart file.  See the "read_restart"_read_restart.html command for
+info on how to re-specify a fix in an input script that reads a
+restart file, so that the operation of the fix continues in an
+uninterrupted fashion.
+
+Note that info about region definitions is NOT included in restart
+files.  So you must re-define your region and if it is a moving
+region, define its motion attributes in a way that is consistent with
+the simulation that wrote the restart file.  In particular, if you
+want to change its motion attributes (e.g. its velocity), then you
+should insure the postition/orientation of the region at the initial
+restart timestep is the same as it was on the timestep the restart
+file was written.  If this is not possible, then you may need to
+ignore info in the restart file by defining a new fix wall/gran/region
+command in your restart script (e.g. with a different fix ID).
+
+None of the "fix_modify"_fix_modify.html options are relevant to this
+fix.  No global or per-atom quantities are stored by this fix for
+access by various "output commands"_Section_howto.html#howto_15.  No
+parameter of this fix can be used with the {start/stop} keywords of
+the "run"_run.html command.  This fix is not invoked during "energy
+minimization"_minimize.html.
+
+[Restrictions:]
+
+This fix is part of the GRANULAR package.  It is only enabled if
+LAMMPS was built with that package.  See the "Making
+LAMMPS"_Section_start.html#start_3 section for more info.
+
+[Related commands:]
+
+"fix_move"_fix_move.html,
+"fix wall/gran"_fix_wall_gran.html,
+"fix wall/region"_fix_wall_region.html,
+"pair_style granular"_pair_gran.html,
+"region"_region.html
+
+[Default:] none
+

doc/src/fixes.txt

@@ -32,6 +32,7 @@ Fixes :h1
    fix_drag
    fix_drude
    fix_drude_transform
+   fix_dpd_energy
    fix_dt_reset
    fix_efield
    fix_ehex
@@ -148,6 +149,7 @@ Fixes :h1
    fix_viscous
    fix_wall
    fix_wall_gran
+   fix_wall_gran_region
    fix_wall_piston
    fix_wall_reflect
    fix_wall_region

doc/src/group.txt

@@ -253,7 +253,7 @@ group           mobile dynamic all region ss
 fix             1 mobile nve
 run             $\{nsteps\}
 group           mobile static
-run	        $\{nsteps\} :pre
+run             $\{nsteps\} :pre
 
 NOTE: All fixes and computes take a group ID as an argument, but they
 do not all allow for use of a dynamic group.  If you get an error

doc/src/if.txt

@@ -109,19 +109,19 @@ Here is an example of a double loop which uses the if and
 "jump"_jump.html commands to break out of the inner loop when a
 condition is met, then continues iterating thru the outer loop.
 
-label	    loopa
+label       loopa
 variable    a loop 5
-  label	    loopb
+  label     loopb
   variable  b loop 5
-  print	    "A,B = $a,$b"
+  print     "A,B = $a,$b"
   run       10000
-  if	    "$b > 2" then "jump SELF break"
+  if        "$b > 2" then "jump SELF break"
-  next	    b
+  next      b
-  jump	    in.script loopb
+  jump      in.script loopb
-label	    break
+label       break
 variable    b delete
-next	    a
+next        a
-jump	    SELF loopa :pre
+jump        SELF loopa :pre
 
 :line
 
@@ -139,7 +139,7 @@ InP, myString, a123, ab_23_cd, etc :pre
 
 and Boolean operators:
 
-A == B, A != B, A < B, A <= B, A > B, A >= B, A && B, A || B, !A :pre
+A == B, A != B, A < B, A <= B, A > B, A >= B, A && B, A || B, A |^ B, !A :pre
 
 Each A and B is a number or string or a variable reference like $a or
 $\{abc\}, or A or B can be another Boolean expression.
@@ -155,9 +155,10 @@ precedence: the unary logical NOT operator "!" has the highest
 precedence, the 4 relational operators "<", "<=", ">", and ">=" are
 next; the two remaining relational operators "==" and "!=" are next;
 then the logical AND operator "&&"; and finally the logical OR
-operator "||" has the lowest precedence.  Parenthesis can be used to
+operator "||" and logical XOR (exclusive or) operator "|^" have the
-group one or more portions of an expression and/or enforce a different
+lowest precedence.  Parenthesis can be used to group one or more
-order of evaluation than what would occur with the default precedence.
+portions of an expression and/or enforce a different order of
+evaluation than what would occur with the default precedence.
 
 When the 6 relational operators (first 6 in list above) compare 2
 numbers, they return either a 1.0 or 0.0 depending on whether the
@@ -171,9 +172,11 @@ relationship between A and B is TRUE or FALSE (or just A).  The
 logical AND operator will return 1.0 if both its arguments are
 non-zero, else it returns 0.0.  The logical OR operator will return
 1.0 if either of its arguments is non-zero, else it returns 0.0.  The
-logical NOT operator returns 1.0 if its argument is 0.0, else it
+logical XOR operator will return 1.0 if one of its arguments is zero
-returns 0.0.  The 3 logical operators can only be used to operate on
+and the other non-zero, else it returns 0.0.  The logical NOT operator
-numbers, not on strings.
+returns 1.0 if its argument is 0.0, else it returns 0.0.  The 3
+logical operators can only be used to operate on numbers, not on
+strings.
 
 The overall Boolean expression produces a TRUE result if the result is
 non-zero.  If the result is zero, the expression result is FALSE.

doc/src/jump.txt

@@ -103,19 +103,19 @@ Here is an example of a double loop which uses the if and
 "jump"_jump.html commands to break out of the inner loop when a
 condition is met, then continues iterating thru the outer loop.
 
-label	    loopa
+label       loopa
 variable    a loop 5
-  label	    loopb
+  label     loopb
   variable  b loop 5
-  print	    "A,B = $a,$b"
+  print     "A,B = $a,$b"
   run       10000
-  if	    "$b > 2" then "jump SELF break"
+  if        "$b > 2" then "jump SELF break"
-  next	    b
+  next      b
-  jump	    in.script loopb
+  jump      in.script loopb
-label	    break
+label       break
 variable    b delete
-next	    a
+next        a
-jump	    SELF loopa :pre
+jump        SELF loopa :pre
 
 [Restrictions:]
 

doc/src/next.txt

@@ -116,19 +116,19 @@ Here is an example of a double loop which uses the "if"_if.html and
 "jump"_jump.html commands to break out of the inner loop when a
 condition is met, then continues iterating thru the outer loop.
 
-label	    loopa
+label       loopa
 variable    a loop 5
-  label	    loopb
+  label     loopb
   variable  b loop 5
-  print	    "A,B = $a,$b"
+  print     "A,B = $a,$b"
   run       10000
-  if	    $b > 2 then "jump in.script break"
+  if        $b > 2 then "jump in.script break"
-  next	    b
+  next      b
-  jump	    in.script loopb
+  jump      in.script loopb
-label	    break
+label       break
 variable    b delete :pre
-next	    a
+next        a
-jump	    in.script loopa :pre
+jump        in.script loopa :pre
 
 [Restrictions:]
 

doc/src/pair_dpd_fdt.txt

@@ -33,78 +33,95 @@ pair_coeff * * 3.0 1.0 0.1 2.5 :pre
 
 [Description:]
 
-Styles {dpd/fdt} and {dpd/fdt/energy} set the fluctuation-dissipation
+Styles {dpd/fdt} and {dpd/fdt/energy} compute the force for dissipative
-theorem parameters and compute the conservative force for dissipative
+particle dynamics (DPD) simulations.  The {dpd/fdt} style is used to
-particle dynamics (DPD). The conservative force on atom I due to atom
+perform DPD simulations under isothermal and isobaric conditions,
-J is given by
+while the {dpd/fdt/energy} style is used to perform DPD simulations
+under isoenergetic and isoenthalpic conditions (see "(Lisal)"_#Lisal).
+For DPD simulations in general, the force on atom I due to atom J is
+given as a sum of 3 terms
 
-:c,image(Eqs/pair_dpd_conservative.jpg)
+:c,image(Eqs/pair_dpd.jpg)
 
-where the weighting factor, omega_ij, varies between 0 and 1, and is
+where Fc is a conservative force, Fd is a dissipative force, and Fr is
-chosen to have the following functional form:
+a random force.  Rij is a unit vector in the direction Ri - Rj, Vij is
+the vector difference in velocities of the two atoms = Vi - Vj, alpha
+is a Gaussian random number with zero mean and unit variance, dt is
+the timestep size, and w(r) is a weighting factor that varies between
+0 and 1.  Rc is the cutoff.  The weighting factor, omega_ij, varies
+between 0 and 1, and is chosen to have the following functional form:
 
 :c,image(Eqs/pair_dpd_omega.jpg)
 
-where Rij is a unit vector in the direction Ri - Rj, and Rc is the
+Note that alternative definitions of the weighting function exist, but
-cutoff.  Note that alternative definitions of the weighting function
+would have to be implemented as a separate pair style command.
-exist, but would have to be implemented as a separate pair style
-command.
 
-These pair style differ from the other dpd styles in that the
+For style {dpd/fdt}, the fluctuation-dissipation theorem defines gamma
-dissipative and random forces are not computed within the pair style.
+to be set equal to sigma*sigma/(2 T), where T is the set point
-This style can be combined with the "fix shardlow"_fix_shardlow.html
+temperature specified as a pair style parameter in the above examples.
-to perform the stochastic integration of the dissipative and random
+The following coefficients must be defined for each pair of atoms types
-forces through the Shardlow splitting algorithm approach.
+via the "pair_coeff"_pair_coeff.html command as in the examples above,
+or in the data file or restart files read by the
+"read_data"_read_data.html or "read_restart"_read_restart.html commands:
+
+A (force units)
+sigma (force*time^(1/2) units)
+cutoff (distance units) :ul
+
+The last coefficient is optional.  If not specified, the global DPD
+cutoff is used.
+
+Style {dpd/fdt/energy} is used to perform DPD simulations
+under isoenergetic and isoenthalpic conditions.  The fluctuation-dissipation
+theorem defines gamma to be set equal to sigma*sigma/(2 dpdTheta), where
+dpdTheta is the average internal temperature for the pair. The particle
+internal temperature is related to the particle internal energy through
+a mesoparticle equation of state (see "fix eos"_fix.html). The
+differential internal conductive and mechanical energies are computed
+within style {dpd/fdt/energy} as:
+
+:c,image(Eqs/pair_dpd_energy.jpg)
+
+where
+
+:c,image(Eqs/pair_dpd_energy_terms.jpg)
+
+Zeta_ij^q is a second Gaussian random number with zero mean and unit
+variance that is used to compute the internal conductive energy. The
+fluctuation-dissipation theorem defines alpha*alpha to be set
+equal to 2*kB*kappa, where kappa is the mesoparticle thermal
+conductivity parameter.   The following coefficients must be defined for
+each pair of atoms types via the "pair_coeff"_pair_coeff.html
+command as in the examples above, or in the data file or restart files
+read by the "read_data"_read_data.html or "read_restart"_read_restart.html
+commands:
+
+A (force units)
+sigma (force*time^(1/2) units)
+kappa (energy*temperature/time units)
+cutoff (distance units) :ul
+
+The last coefficient is optional.  If not specified, the global DPD
+cutoff is used.
 
 The pairwise energy associated with styles {dpd/fdt} and
 {dpd/fdt/energy} is only due to the conservative force term Fc, and is
 shifted to be zero at the cutoff distance Rc.  The pairwise virial is
 calculated using only the conservative term.
 
-For style {dpd/fdt}, the fluctuation-dissipation theorem defines gamma
+The forces computed through the {dpd/fdt} and {dpd/fdt/energy} styles
-to be set equal to sigma*sigma/(2 T), where T is the set point
+can be integrated with the velocity-Verlet integration scheme or the
-temperature specified as a pair style parameter in the above examples.
+Shardlow splitting integration scheme described by "(Lisal)"_#Lisal.
-This style can be combined with "fix shardlow"_fix_shardlow.html to
+In the cases when these pair styles are combined with the
-perform DPD simulations under isothermal and isobaric conditions (see
+"fix shardlow"_fix_shardlow.html, these pair styles differ from the
-"(Lisal)"_#Lisal).  The following coefficients must be defined for
+other dpd styles in that the dissipative and random forces are split
-each pair of atoms types via the "pair_coeff"_pair_coeff.html command
+from the force calculation and are not computed within the pair style.
-as in the examples above, or in the data file or restart files read by
+Thus, only the conservative force is computed by the pair style,
-the "read_data"_read_data.html or "read_restart"_read_restart.html
+while the stochastic integration of the dissipative and random forces
-commands:
+are handled through the Shardlow splitting algorithm approach.  The
-
+Shardlow splitting algorithm is advantageous, especially when
-A (force units)
+performing DPD under isoenergetic conditions, as it allows
-sigma (force*time^(1/2) units)
+significantly larger timesteps to be taken.
-cutoff (distance units) :ul
-
-The last coefficient is optional.  If not specified, the global DPD
-cutoff is used.
-
-For style {dpd/fdt/energy}, the fluctuation-dissipation theorem
-defines gamma to be set equal to sigma*sigma/(2 dpdTheta), where
-dpdTheta is the average internal temperature for the pair.
-Furthermore, the fluctuation-dissipation defines alpha*alpha to be set
-equal to 2*kB*kappa, where kappa is the mesoparticle thermal
-conductivity parameter.  This style can be combined with "fix
-shardlow"_fix_shardlow.html to perform DPD simulations under
-isoenergetic and isoenthalpic conditions (see "(Lisal)"_#Lisal).  The
-following coefficients must be defined for each pair of atoms types
-via the "pair_coeff"_pair_coeff.html command as in the examples above,
-or in the data file or restart files read by the
-"read_data"_read_data.html or "read_restart"_read_restart.html
-commands:
-
-A (force units)
-sigma (force*time^(1/2) units)
-kappa (1/time units)
-cutoff (distance units) :ul
-
-The last coefficient is optional.  If not specified, the global DPD
-cutoff is used.
-
-For style {dpd/fdt/energy}, the particle internal temperature is
-related to the particle internal energy through a mesoparticle
-equation of state.  Thus, an an additional "fix eos"_fix.html must be
-specified.
 
 :line
 
@@ -132,6 +149,6 @@ energies and temperatures.
 
 :link(Lisal)
 [(Lisal)] M. Lisal, J.K. Brennan, J. Bonet Avalos, "Dissipative
-particle dynamics as isothermal, isobaric, isoenergetic, and
+particle dynamics at isothermal, isobaric, isoenergetic, and
 isoenthalpic conditions using Shardlow-like splitting algorithms.",
 J. Chem. Phys., 135, 204105 (2011).

doc/src/pair_hybrid.txt

@@ -170,7 +170,7 @@ so that there is effectively no interaction (e.g. epsilon = 0.0 in a
 LJ potential).  Or, for {hybrid} and {hybrid/overlay} simulations, you
 can use this form of the pair_coeff command in your input script:
 
-pair_coeff	2 3 none :pre
+pair_coeff        2 3 none :pre
 
 or this form in the "Pair Coeffs" section of the data file:
 

doc/src/pair_meam.txt

@@ -188,9 +188,9 @@ lattce(I,J) = lattice structure of I-J reference structure:
                 bcc = body centered cubic
                 dim = dimer
                 b1  = rock salt (NaCl structure)
-		hcp = hexagonal close-packed
+                hcp = hexagonal close-packed
-		c11 = MoSi2 structure
+                c11 = MoSi2 structure
-		l12 = Cu3Au structure (lower case L, followed by 12)
+                l12 = Cu3Au structure (lower case L, followed by 12)
                 b2  = CsCl structure (interpenetrating simple cubic)
 nn2(I,J)    = turn on second-nearest neighbor MEAM formulation for
               I-J pair (see for example "(Lee)"_#Lee).

doc/src/pair_reax_c.txt

@@ -41,7 +41,9 @@ supplemental information of the following paper: "(Chenoweth et al.,
 2008)"_#Chenoweth_2008.  The version integrated into LAMMPS matches
 the most up-to-date version of ReaxFF as of summer 2010.  For more
 technical details about the pair reax/c implementation of ReaxFF, see
-the "(Aktulga)"_#Aktulga paper.
+the "(Aktulga)"_#Aktulga paper. The {reax/c} style was initially
+implemented as a stand-alone C code and is now integrated into LAMMPS
+as a package.
 
 The {reax/c/kk} style is a Kokkos version of the ReaxFF potential that is
 derived from the {reax/c} style. The Kokkos version can run on GPUs and
@@ -163,11 +165,11 @@ To print these quantities to the log file (with descriptive column
 headings) the following commands could be included in an input script:
 
 compute reax all pair reax/c
-variable eb  	 equal c_reax\[1\]
+variable eb      equal c_reax\[1\]
-variable ea  	 equal c_reax\[2\] 
+variable ea      equal c_reax\[2\]
 \[...\]
-variable eqeq 	 equal c_reax\[14\]
+variable eqeq    equal c_reax\[14\]
-thermo_style custom step temp epair v_eb v_ea ... v_eqeq :pre
+thermo_style custom step temp epair v_eb v_ea \[...\] v_eqeq :pre
 
 Only a single pair_coeff command is used with the {reax/c} style which
 specifies a ReaxFF potential file with parameters for all needed
@@ -237,7 +239,7 @@ nbrhood_cutoff: Denotes the near neighbors cutoff (in Angstroms)
 regarding the bonded interactions. (default value = 5.0)
 
 hbond_cutoff: Denotes the cutoff distance (in Angstroms) for hydrogen
-bond interactions.(default value = 7.5. Value of 0.0 turns off
+bond interactions.(default value = 7.5. A value of 0.0 turns off
 hydrogen bonds)
 
 bond_graph_cutoff: is the threshold used in determining what is a

doc/src/pair_smtbq.txt

@@ -158,7 +158,7 @@ Divided line :ul
 3) Potential parameters:
 
 Keyword for element1, element2 and interaction potential ('second_moment' or 'buck' or 'buckPlusAttr') between element 1 and 2.  If the potential is 'second_moment', specify 'oxide' or 'metal' for metal-oxygen or metal-metal interactions respectively.
-Potential parameter: <pre><br/>	If type of potential is 'second_moment' : {A (eV)}, {p}, {&#958<sup>0</sup>} (eV) and {q} <br/>						  {r<sub>c1</sub>} (&#197), {r<sub>c2</sub>} (&#197) and {r<sub>0</sub>} (&#197) <br/> 	If type of potential is 'buck' : {C} (eV) and {&#961} (&#197) <br/>	If type of potential is 'buckPlusAttr' : {C} (eV) and {&#961} (&#197) <br/>						 {D} (eV), {B} (&#197<sup>-1</sup>), {r<sub>1</sub><sup>OO</sup>} (&#197) and {r<sub>2</sub><sup>OO</sup>} (&#197) </pre>
+Potential parameter: <pre><br/> If type of potential is 'second_moment' : {A (eV)}, {p}, {&#958<sup>0</sup>} (eV) and {q} <br/> {r<sub>c1</sub>} (&#197), {r<sub>c2</sub>} (&#197) and {r<sub>0</sub>} (&#197) <br/> If type of potential is 'buck' : {C} (eV) and {&#961} (&#197) <br/> If type of potential is 'buckPlusAttr' : {C} (eV) and {&#961} (&#197) <br/> {D} (eV), {B} (&#197<sup>-1</sup>), {r<sub>1</sub><sup>OO</sup>} (&#197) and {r<sub>2</sub><sup>OO</sup>} (&#197) </pre>
 Divided line :ul
 
 4) Tables parameters:
@@ -185,7 +185,7 @@ Divided line :ul
 
 8) Mode for the electronegativity equalization (Qeq) :
 
-Keyword mode: <pre> <br/>		QEqAll  (one QEq group)			|   no parameters <br/>		QEqAllParallel (several QEq groups)	|   no parameters <br/>		Surface			|   zlim   (QEq only for z>zlim)   </pre>
+Keyword mode: <pre> <br/> QEqAll  (one QEq group) |   no parameters <br/> QEqAllParallel (several QEq groups) |   no parameters <br/> Surface |   zlim   (QEq only for z>zlim)   </pre>
 Parameter if necessary
 Divided line :ul
 

doc/src/pair_snap.txt

@@ -96,15 +96,15 @@ tantalum potential provided in the LAMMPS potentials directory
 combines the {snap} and {zbl} pair styles. It is invoked
 by the following commands:
 
-	variable zblcutinner equal 4
+        variable zblcutinner equal 4
-	variable zblcutouter equal 4.8
+        variable zblcutouter equal 4.8
-	variable zblz equal 73
+        variable zblz equal 73
-	pair_style hybrid/overlay &
+        pair_style hybrid/overlay &
-	zbl $\{zblcutinner\} $\{zblcutouter\} snap
+        zbl $\{zblcutinner\} $\{zblcutouter\} snap
-	pair_coeff * * zbl 0.0 
+        pair_coeff * * zbl 0.0
-	pair_coeff 1 1 zbl $\{zblz\}
+        pair_coeff 1 1 zbl $\{zblz\}
-	pair_coeff * * snap ../potentials/Ta06A.snapcoeff Ta &
+        pair_coeff * * snap ../potentials/Ta06A.snapcoeff Ta &
-	../potentials/Ta06A.snapparam Ta :pre
+        ../potentials/Ta06A.snapparam Ta :pre
 
 It is convenient to keep these commands in a separate file that can
 be inserted in any LAMMPS input script using the "include"_include.html