diff --git a/examples/colloid/log.colloid.9Jan09.linux.1 b/examples/colloid/log.colloid.7Jul09.linux.1
similarity index 95%
rename from examples/colloid/log.colloid.9Jan09.linux.1
rename to examples/colloid/log.colloid.7Jul09.linux.1
index 7d3c9417c5..d9709be41b 100644
--- a/examples/colloid/log.colloid.9Jan09.linux.1
+++ b/examples/colloid/log.colloid.7Jul09.linux.1
@@ -1,4 +1,4 @@
-LAMMPS (9 Jan 2009)
+LAMMPS (7 Jul 2009)
# Big colloid particles and small LJ particles
units lj
@@ -99,13 +99,13 @@ Step Temp E_pair TotEng Press Volume
48000 1.9900847 0.090683919 2.0785574 1.030267 3828.8677
49000 1.979942 0.089347932 2.06709 0.89972418 3792.6116
50000 2.0021028 0.083091671 2.0829699 0.92297934 3745.8376
-Loop time of 13.5143 on 1 procs for 50000 steps with 900 atoms
+Loop time of 13.6269 on 1 procs for 50000 steps with 900 atoms
-Pair time (%) = 7.8538 (58.1148)
-Neigh time (%) = 1.59334 (11.79)
-Comm time (%) = 0.389846 (2.8847)
-Outpt time (%) = 0.347339 (2.57016)
-Other time (%) = 3.32996 (24.6403)
+Pair time (%) = 7.92059 (58.1247)
+Neigh time (%) = 1.62628 (11.9344)
+Comm time (%) = 0.388837 (2.85346)
+Outpt time (%) = 0.345151 (2.53286)
+Other time (%) = 3.34603 (24.5546)
Nlocal: 900 ave 900 max 900 min
Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/colloid/log.colloid.9Jan09.linux.4 b/examples/colloid/log.colloid.7Jul09.linux.4
similarity index 95%
rename from examples/colloid/log.colloid.9Jan09.linux.4
rename to examples/colloid/log.colloid.7Jul09.linux.4
index c6fbb7779a..bbcee90d95 100644
--- a/examples/colloid/log.colloid.9Jan09.linux.4
+++ b/examples/colloid/log.colloid.7Jul09.linux.4
@@ -1,4 +1,4 @@
-LAMMPS (9 Jan 2009)
+LAMMPS (7 Jul 2009)
# Big colloid particles and small LJ particles
units lj
@@ -99,13 +99,13 @@ Step Temp E_pair TotEng Press Volume
48000 2.0013981 0.091124246 2.0902986 0.90418126 3813.9809
49000 1.9609979 0.13424526 2.0930643 1.1125922 3775.5521
50000 2.0193795 0.069623795 2.0867595 0.97575053 3741.3527
-Loop time of 28.7523 on 4 procs for 50000 steps with 900 atoms
+Loop time of 30.7799 on 4 procs for 50000 steps with 900 atoms
-Pair time (%) = 2.26173 (7.86624)
-Neigh time (%) = 0.434024 (1.50953)
-Comm time (%) = 14.529 (50.5315)
-Outpt time (%) = 0.368947 (1.28319)
-Other time (%) = 11.1586 (38.8095)
+Pair time (%) = 2.2738 (7.38727)
+Neigh time (%) = 0.441996 (1.43599)
+Comm time (%) = 15.8351 (51.4462)
+Outpt time (%) = 0.385077 (1.25107)
+Other time (%) = 11.8439 (38.4795)
Nlocal: 225 ave 252 max 210 min
Histogram: 1 1 1 0 0 0 0 0 0 1
diff --git a/examples/crack/log.crack.9Jan09.linux.1 b/examples/crack/log.crack.7Jul09.linux.1
similarity index 94%
rename from examples/crack/log.crack.9Jan09.linux.1
rename to examples/crack/log.crack.7Jul09.linux.1
index 15e76e7c17..e645ae57a4 100644
--- a/examples/crack/log.crack.9Jan09.linux.1
+++ b/examples/crack/log.crack.7Jul09.linux.1
@@ -1,4 +1,4 @@
-LAMMPS (9 Jan 2009)
+LAMMPS (7 Jul 2009)
# 2d LJ crack simulation
dimension 2
@@ -108,13 +108,13 @@ Step Temp E_pair E_mol TotEng Press Volume
4600 0.086766447 -3.0437627 0 -2.9634443 -1.0212664 9358.4367
4800 0.088195149 -3.0328502 0 -2.9512093 -1.0275959 9392.0495
5000 0.089415266 -3.0228825 0 -2.9401122 -1.0219203 9432.5928
-Loop time of 12.9325 on 1 procs for 5000 steps with 8141 atoms
+Loop time of 12.9851 on 1 procs for 5000 steps with 8141 atoms
-Pair time (%) = 11.0996 (85.8272)
-Neigh time (%) = 0.390668 (3.02083)
-Comm time (%) = 0.00825334 (0.0638187)
-Outpt time (%) = 0.124432 (0.962167)
-Other time (%) = 1.30954 (10.126)
+Pair time (%) = 11.1447 (85.8263)
+Neigh time (%) = 0.393222 (3.02825)
+Comm time (%) = 0.00893497 (0.0688093)
+Outpt time (%) = 0.125727 (0.96824)
+Other time (%) = 1.31259 (10.1084)
Nlocal: 8141 ave 8141 max 8141 min
Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/crack/log.crack.9Jan09.linux.4 b/examples/crack/log.crack.7Jul09.linux.4
similarity index 94%
rename from examples/crack/log.crack.9Jan09.linux.4
rename to examples/crack/log.crack.7Jul09.linux.4
index 45ce9ccedd..7fa51ce2f7 100644
--- a/examples/crack/log.crack.9Jan09.linux.4
+++ b/examples/crack/log.crack.7Jul09.linux.4
@@ -1,4 +1,4 @@
-LAMMPS (9 Jan 2009)
+LAMMPS (7 Jul 2009)
# 2d LJ crack simulation
dimension 2
@@ -108,13 +108,13 @@ Step Temp E_pair E_mol TotEng Press Volume
4600 0.088763719 -3.0446018 0 -2.9624346 -1.0280829 9388.1338
4800 0.089467982 -3.0337452 0 -2.950926 -1.0235966 9423.847
5000 0.089910902 -3.0237571 0 -2.9405279 -1.0178644 9448.4573
-Loop time of 5.40562 on 4 procs for 5000 steps with 8141 atoms
+Loop time of 5.5379 on 4 procs for 5000 steps with 8141 atoms
-Pair time (%) = 2.94337 (54.4502)
-Neigh time (%) = 0.107475 (1.9882)
-Comm time (%) = 1.47218 (27.2342)
-Outpt time (%) = 0.116352 (2.15242)
-Other time (%) = 0.766248 (14.175)
+Pair time (%) = 2.86639 (51.7594)
+Neigh time (%) = 0.104593 (1.88867)
+Comm time (%) = 1.65682 (29.9178)
+Outpt time (%) = 0.119137 (2.1513)
+Other time (%) = 0.790966 (14.2828)
Nlocal: 2035.25 ave 2064 max 2015 min
Histogram: 1 1 0 0 0 1 0 0 0 1
diff --git a/examples/dipole/log.dipole.9Jan09.linux.1 b/examples/dipole/log.dipole.7Jul09.linux.1
similarity index 91%
rename from examples/dipole/log.dipole.9Jan09.linux.1
rename to examples/dipole/log.dipole.7Jul09.linux.1
index 5bca23dd32..f40cbc0cbe 100644
--- a/examples/dipole/log.dipole.9Jan09.linux.1
+++ b/examples/dipole/log.dipole.7Jul09.linux.1
@@ -1,4 +1,4 @@
-LAMMPS (9 Jan 2009)
+LAMMPS (7 Jul 2009)
# Point dipoles in a 2d box
units lj
@@ -63,13 +63,13 @@ Step Temp E_pair erot TotEng Press
9000 0.47920815 -2.8293467 0.25604423 -2.3525346 -0.072740596
9500 0.44353037 -2.7942649 0.2653616 -2.3529522 -0.026026025
10000 0.42566109 -2.7383343 0.22352654 -2.3148016 -0.11109703
-Loop time of 1.81598 on 1 procs for 10000 steps with 200 atoms
+Loop time of 1.82761 on 1 procs for 10000 steps with 200 atoms
-Pair time (%) = 1.454 (80.0668)
-Neigh time (%) = 0.048126 (2.65014)
-Comm time (%) = 0.0769987 (4.24006)
-Outpt time (%) = 0.0325 (1.78967)
-Other time (%) = 0.204359 (11.2533)
+Pair time (%) = 1.45973 (79.8709)
+Neigh time (%) = 0.0487831 (2.66923)
+Comm time (%) = 0.0792513 (4.33633)
+Outpt time (%) = 0.0331209 (1.81225)
+Other time (%) = 0.206726 (11.3113)
Nlocal: 200 ave 200 max 200 min
Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/dipole/log.dipole.9Jan09.linux.4 b/examples/dipole/log.dipole.7Jul09.linux.4
similarity index 91%
rename from examples/dipole/log.dipole.9Jan09.linux.4
rename to examples/dipole/log.dipole.7Jul09.linux.4
index 7d9446bae8..35b0596503 100644
--- a/examples/dipole/log.dipole.9Jan09.linux.4
+++ b/examples/dipole/log.dipole.7Jul09.linux.4
@@ -1,4 +1,4 @@
-LAMMPS (9 Jan 2009)
+LAMMPS (7 Jul 2009)
# Point dipoles in a 2d box
units lj
@@ -63,13 +63,13 @@ Step Temp E_pair erot TotEng Press
9000 0.44947678 -2.7651501 0.21406142 -2.3179207 0.21879322
9500 0.43844845 -2.7552635 0.21757253 -2.3190073 -0.47705223
10000 0.48023546 -2.8308225 0.25467828 -2.3529882 0.1533682
-Loop time of 4.16082 on 4 procs for 10000 steps with 200 atoms
+Loop time of 4.18289 on 4 procs for 10000 steps with 200 atoms
-Pair time (%) = 0.443065 (10.6485)
-Neigh time (%) = 0.0166704 (0.400652)
-Comm time (%) = 2.90027 (69.7043)
-Outpt time (%) = 0.0493846 (1.1869)
-Other time (%) = 0.751426 (18.0596)
+Pair time (%) = 0.441261 (10.5492)
+Neigh time (%) = 0.0162298 (0.388005)
+Comm time (%) = 2.90346 (69.4129)
+Outpt time (%) = 0.0493791 (1.1805)
+Other time (%) = 0.772553 (18.4694)
Nlocal: 50 ave 58 max 45 min
Histogram: 2 0 0 0 1 0 0 0 0 1
diff --git a/examples/ellipse/log.ellipse.gayberne.9Jan09.linux.1 b/examples/ellipse/log.ellipse.gayberne.7Jul09.linux.1
similarity index 64%
rename from examples/ellipse/log.ellipse.gayberne.9Jan09.linux.1
rename to examples/ellipse/log.ellipse.gayberne.7Jul09.linux.1
index defcc133c9..5d85a76a2c 100644
--- a/examples/ellipse/log.ellipse.gayberne.9Jan09.linux.1
+++ b/examples/ellipse/log.ellipse.gayberne.7Jul09.linux.1
@@ -1,4 +1,4 @@
-LAMMPS (9 Jan 2009)
+LAMMPS (7 Jul 2009)
# GayBerne ellipsoids in LJ background fluid
units lj
@@ -25,6 +25,12 @@ shape 1 1 1 1
shape 2 3 1 1
compute rot all temp/asphere
+group spheroid type 1
+355 atoms in group spheroid
+variable dof equal count(spheroid)+2
+compute_modify rot extra ${dof}
+compute_modify rot extra 357
+
velocity all create 2.4 87287 loop geom
pair_style gayberne 1.0 3.0 1.0 4.0
@@ -51,6 +57,9 @@ dump 1 all custom 100 dump.ellipse.gayberne id type x y z quatw quati
fix 1 all npt/asphere 2.0 2.0 0.1 xyz 0.0 1.0 1.0
fix 2 all enforce2d
+compute_modify 1_temp extra ${dof}
+compute_modify 1_temp extra 357
+
# equilibrate to shrink box around dilute system
run 2000
@@ -75,15 +84,15 @@ Step rot E_pair TotEng Press Volume
1600 2.1423718 -3.4821215 -1.3475831 0.62921366 1061.9476
1700 1.8831547 -3.3012167 -1.452471 0.55662052 1120.1928
1800 2.0778263 -3.0986863 -1.0206119 1.0072124 1165.8323
- 1900 1.8691514 -3.1095986 -1.2252585 0.8080875 1190.9616
+ 1900 1.8691514 -3.1095986 -1.2252585 0.80808749 1190.9616
2000 1.9636929 -3.1701486 -1.2453089 1.1030872 1176.9149
-Loop time of 1.24398 on 1 procs for 2000 steps with 400 atoms
+Loop time of 1.28617 on 1 procs for 2000 steps with 400 atoms
-Pair time (%) = 0.9361 (75.2505)
-Neigh time (%) = 0.0133338 (1.07187)
-Comm time (%) = 0.0215173 (1.72971)
-Outpt time (%) = 0.0353124 (2.83867)
-Other time (%) = 0.237715 (19.1093)
+Pair time (%) = 0.951904 (74.0108)
+Neigh time (%) = 0.0133066 (1.03459)
+Comm time (%) = 0.0219898 (1.70971)
+Outpt time (%) = 0.0353186 (2.74603)
+Other time (%) = 0.26365 (20.4989)
Nlocal: 400 ave 400 max 400 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -106,42 +115,42 @@ run 2000
Memory usage per processor = 2.5919 Mbytes
Step rot E_pair TotEng Press Volume
2000 1.9636929 -3.1701486 -1.2453089 1.1030872 1176.9149
- 2100 1.9786552 -3.1838438 -1.1881672 0.4985638 1176.9149
- 2200 1.9734868 -3.180021 -1.1802031 0.79402856 1176.9149
- 2300 1.9986019 -3.2105474 -1.2230998 0.74682865 1176.9149
- 2400 2.0588205 -3.2718878 -1.1680024 0.65794795 1176.9149
- 2500 2.0355464 -3.2470841 -1.2102204 0.72578656 1176.9149
- 2600 2.0540795 -3.2674114 -1.1840971 0.60223661 1176.9149
- 2700 2.0456168 -3.2583566 -1.1779379 0.5998037 1176.9149
- 2800 2.0424993 -3.2552446 -1.1893025 0.70082387 1176.9149
- 2900 1.9846471 -3.1943116 -1.2115544 0.6645217 1176.9149
- 3000 1.9581134 -3.1653224 -1.1986909 0.50999911 1176.9149
- 3100 1.9858055 -3.196317 -1.2560071 0.37824342 1176.9149
- 3200 2.0076513 -3.2177772 -1.2236711 0.48370413 1176.9149
- 3300 1.9805952 -3.1917719 -1.2048229 0.59309659 1176.9149
- 3400 2.0447352 -3.2604061 -1.2260273 0.28679632 1176.9149
- 3500 2.0005194 -3.2138013 -1.1855814 0.62741581 1176.9149
- 3600 2.0634854 -3.2814411 -1.1718602 0.60312935 1176.9149
- 3700 1.9844208 -3.1974233 -1.2000598 0.80838443 1176.9149
- 3800 2.052546 -3.2663178 -1.1999342 0.37199206 1176.9149
- 3900 2.1230189 -3.3431122 -1.2046901 0.50396947 1176.9149
- 4000 2.0563355 -3.2716788 -1.2006558 0.77494415 1176.9149
-Loop time of 1.41378 on 1 procs for 2000 steps with 400 atoms
+ 2100 1.9786552 -3.1838438 -1.1881672 0.49856381 1176.9149
+ 2200 1.9734868 -3.180021 -1.1802031 0.79402849 1176.9149
+ 2300 1.9986019 -3.2105474 -1.2230998 0.74682884 1176.9149
+ 2400 2.0588205 -3.2718877 -1.1680025 0.65794827 1176.9149
+ 2500 2.0355465 -3.2470842 -1.2102204 0.72578427 1176.9149
+ 2600 2.0540807 -3.2674127 -1.1840975 0.60223246 1176.9149
+ 2700 2.0456157 -3.2583554 -1.1779378 0.59980956 1176.9149
+ 2800 2.0425069 -3.2552515 -1.1892995 0.70080558 1176.9149
+ 2900 1.9846447 -3.1943089 -1.211548 0.66454123 1176.9149
+ 3000 1.9581267 -3.1653408 -1.1986865 0.50979241 1176.9149
+ 3100 1.9857519 -3.196385 -1.2561281 0.37822403 1176.9149
+ 3200 2.0078473 -3.2179799 -1.2236724 0.48253586 1176.9149
+ 3300 1.9795567 -3.1906594 -1.2047186 0.59643309 1176.9149
+ 3400 2.0438513 -3.259455 -1.2261651 0.28801434 1176.9149
+ 3500 1.9983422 -3.2112107 -1.1856695 0.64016644 1176.9149
+ 3600 2.0657426 -3.2834765 -1.1708326 0.59177871 1176.9149
+ 3700 1.9780036 -3.1902035 -1.1982156 0.89700655 1176.9149
+ 3800 1.9890928 -3.1997479 -1.1997907 0.52265055 1176.9149
+ 3900 2.1239991 -3.345462 -1.2078372 0.46870544 1176.9149
+ 4000 2.1649924 -3.3906125 -1.2096224 0.54223148 1176.9149
+Loop time of 1.42455 on 1 procs for 2000 steps with 400 atoms
-Pair time (%) = 1.14511 (80.9966)
-Neigh time (%) = 0.00828433 (0.585972)
-Comm time (%) = 0.0244262 (1.72773)
-Outpt time (%) = 0.0354424 (2.50693)
-Other time (%) = 0.200513 (14.1828)
+Pair time (%) = 1.16149 (81.5333)
+Neigh time (%) = 0.00829458 (0.582259)
+Comm time (%) = 0.0245788 (1.72537)
+Outpt time (%) = 0.035394 (2.48457)
+Other time (%) = 0.1948 (13.6745)
Nlocal: 400 ave 400 max 400 min
Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost: 225 ave 225 max 225 min
+Nghost: 228 ave 228 max 228 min
Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs: 2969 ave 2969 max 2969 min
+Neighs: 2982 ave 2982 max 2982 min
Histogram: 1 0 0 0 0 0 0 0 0 0
-Total # of neighbors = 2969
-Ave neighs/atom = 7.4225
+Total # of neighbors = 2982
+Ave neighs/atom = 7.455
Neighbor list builds = 48
Dangerous builds = 0
diff --git a/examples/ellipse/log.ellipse.gayberne.9Jan09.linux.4 b/examples/ellipse/log.ellipse.gayberne.7Jul09.linux.4
similarity index 62%
rename from examples/ellipse/log.ellipse.gayberne.9Jan09.linux.4
rename to examples/ellipse/log.ellipse.gayberne.7Jul09.linux.4
index 12842d8b5c..b69fb61660 100644
--- a/examples/ellipse/log.ellipse.gayberne.9Jan09.linux.4
+++ b/examples/ellipse/log.ellipse.gayberne.7Jul09.linux.4
@@ -1,4 +1,4 @@
-LAMMPS (9 Jan 2009)
+LAMMPS (7 Jul 2009)
# GayBerne ellipsoids in LJ background fluid
units lj
@@ -25,6 +25,12 @@ shape 1 1 1 1
shape 2 3 1 1
compute rot all temp/asphere
+group spheroid type 1
+355 atoms in group spheroid
+variable dof equal count(spheroid)+2
+compute_modify rot extra ${dof}
+compute_modify rot extra 357
+
velocity all create 2.4 87287 loop geom
pair_style gayberne 1.0 3.0 1.0 4.0
@@ -51,6 +57,9 @@ dump 1 all custom 100 dump.ellipse.gayberne id type x y z quatw quati
fix 1 all npt/asphere 2.0 2.0 0.1 xyz 0.0 1.0 1.0
fix 2 all enforce2d
+compute_modify 1_temp extra ${dof}
+compute_modify 1_temp extra 357
+
# equilibrate to shrink box around dilute system
run 2000
@@ -75,15 +84,15 @@ Step rot E_pair TotEng Press Volume
1600 2.1423718 -3.4821215 -1.3475831 0.62921366 1061.9476
1700 1.8831547 -3.3012167 -1.452471 0.55662052 1120.1928
1800 2.0778263 -3.0986863 -1.0206119 1.0072124 1165.8323
- 1900 1.8691514 -3.1095986 -1.2252585 0.80808749 1190.9616
+ 1900 1.8691514 -3.1095986 -1.2252585 0.8080875 1190.9616
2000 1.9636929 -3.1701486 -1.2453089 1.1030872 1176.9149
-Loop time of 1.35504 on 4 procs for 2000 steps with 400 atoms
+Loop time of 1.33898 on 4 procs for 2000 steps with 400 atoms
-Pair time (%) = 0.274599 (20.2651)
-Neigh time (%) = 0.00430083 (0.317396)
-Comm time (%) = 0.623573 (46.0189)
-Outpt time (%) = 0.0568356 (4.1944)
-Other time (%) = 0.395728 (29.2042)
+Pair time (%) = 0.273349 (20.4147)
+Neigh time (%) = 0.0043059 (0.32158)
+Comm time (%) = 0.61243 (45.7385)
+Outpt time (%) = 0.0558055 (4.16776)
+Other time (%) = 0.393091 (29.3575)
Nlocal: 100 ave 114 max 80 min
Histogram: 1 0 0 0 0 1 0 1 0 1
@@ -106,42 +115,42 @@ run 2000
Memory usage per processor = 2.56129 Mbytes
Step rot E_pair TotEng Press Volume
2000 1.9636929 -3.1701486 -1.2453089 1.1030872 1176.9149
- 2100 1.9786552 -3.1838438 -1.1881672 0.49856382 1176.9149
- 2200 1.9734867 -3.1800209 -1.1802031 0.79402881 1176.9149
- 2300 1.9986018 -3.2105474 -1.2230998 0.74682903 1176.9149
- 2400 2.0588206 -3.2718878 -1.1680027 0.65794651 1176.9149
- 2500 2.0355449 -3.2470825 -1.2102211 0.725789 1176.9149
- 2600 2.0540794 -3.2674112 -1.184097 0.60224004 1176.9149
- 2700 2.045619 -3.2583589 -1.1779379 0.5997882 1176.9149
- 2800 2.0425039 -3.2552493 -1.1892987 0.70077129 1176.9149
- 2900 1.9845983 -3.1942625 -1.2115465 0.66466283 1176.9149
- 3000 1.9580995 -3.1653087 -1.1986449 0.51011161 1176.9149
- 3100 1.9854156 -3.195784 -1.2558378 0.37969613 1176.9149
- 3200 2.007952 -3.2182168 -1.2236992 0.48212702 1176.9149
- 3300 1.9796901 -3.1905744 -1.2043728 0.59484759 1176.9149
- 3400 2.0482516 -3.2643455 -1.2262774 0.27616219 1176.9149
- 3500 2.0062298 -3.2197723 -1.1865205 0.62434193 1176.9149
- 3600 2.0644385 -3.2818964 -1.1650087 0.60343277 1176.9149
- 3700 2.0019985 -3.2152109 -1.2091661 0.79597538 1176.9149
- 3800 2.0488618 -3.2641398 -1.2192393 0.33487992 1176.9149
- 3900 2.0262715 -3.2413499 -1.1638987 0.75986003 1176.9149
- 4000 2.0221155 -3.2392968 -1.197498 0.77130116 1176.9149
-Loop time of 1.20441 on 4 procs for 2000 steps with 400 atoms
+ 2100 1.9786552 -3.1838438 -1.1881672 0.49856375 1176.9149
+ 2200 1.9734866 -3.1800209 -1.1802031 0.79402908 1176.9149
+ 2300 1.9986018 -3.2105474 -1.2230997 0.74682867 1176.9149
+ 2400 2.0588205 -3.2718878 -1.1680025 0.65794825 1176.9149
+ 2500 2.0355474 -3.2470852 -1.2102204 0.72577927 1176.9149
+ 2600 2.054077 -3.2674087 -1.1840969 0.60224494 1176.9149
+ 2700 2.0456164 -3.2583561 -1.1779364 0.59980308 1176.9149
+ 2800 2.0425065 -3.2552522 -1.1893038 0.70082514 1176.9149
+ 2900 1.9846668 -3.1943343 -1.211564 0.66439571 1176.9149
+ 3000 1.9582131 -3.1654313 -1.1986855 0.50978721 1176.9149
+ 3100 1.9857077 -3.1962192 -1.2559795 0.37864499 1176.9149
+ 3200 2.0077804 -3.2180442 -1.2237558 0.48187735 1176.9149
+ 3300 1.9808187 -3.1918873 -1.204367 0.59486636 1176.9149
+ 3400 2.0455217 -3.2612484 -1.2257972 0.28100735 1176.9149
+ 3500 2.0052495 -3.2187683 -1.1867726 0.6079287 1176.9149
+ 3600 2.0691105 -3.2868598 -1.1679817 0.61490014 1176.9149
+ 3700 1.9948277 -3.2089584 -1.1954019 0.68630191 1176.9149
+ 3800 2.0430164 -3.2562287 -1.1892679 0.44473976 1176.9149
+ 3900 2.0978458 -3.3176889 -1.22864 0.46406845 1176.9149
+ 4000 2.0856862 -3.3047655 -1.2221542 0.81006871 1176.9149
+Loop time of 1.20208 on 4 procs for 2000 steps with 400 atoms
-Pair time (%) = 0.338918 (28.1398)
-Neigh time (%) = 0.0025869 (0.214786)
-Comm time (%) = 0.635221 (52.7414)
-Outpt time (%) = 0.0546867 (4.54055)
-Other time (%) = 0.172994 (14.3634)
+Pair time (%) = 0.336934 (28.0292)
+Neigh time (%) = 0.00264728 (0.220224)
+Comm time (%) = 0.636359 (52.938)
+Outpt time (%) = 0.0545325 (4.5365)
+Other time (%) = 0.17161 (14.2761)
-Nlocal: 100 ave 120 max 70 min
-Histogram: 1 0 0 0 0 0 1 1 0 1
-Nghost: 143.75 ave 153 max 133 min
-Histogram: 1 0 1 0 0 0 0 0 0 2
-Neighs: 742 ave 975 max 416 min
+Nlocal: 100 ave 121 max 70 min
Histogram: 1 0 0 0 0 1 0 1 0 1
+Nghost: 145 ave 153 max 130 min
+Histogram: 1 0 0 0 0 0 1 0 0 2
+Neighs: 748.25 ave 975 max 415 min
+Histogram: 1 0 0 0 0 1 0 0 1 1
-Total # of neighbors = 2968
-Ave neighs/atom = 7.42
-Neighbor list builds = 47
+Total # of neighbors = 2993
+Ave neighs/atom = 7.4825
+Neighbor list builds = 48
Dangerous builds = 0
diff --git a/examples/ellipse/log.ellipse.resquared.9Jan09.linux.1 b/examples/ellipse/log.ellipse.resquared.7Jul09.linux.1
similarity index 74%
rename from examples/ellipse/log.ellipse.resquared.9Jan09.linux.1
rename to examples/ellipse/log.ellipse.resquared.7Jul09.linux.1
index a7e96a91a5..192432dd57 100644
--- a/examples/ellipse/log.ellipse.resquared.9Jan09.linux.1
+++ b/examples/ellipse/log.ellipse.resquared.7Jul09.linux.1
@@ -1,4 +1,4 @@
-LAMMPS (9 Jan 2009)
+LAMMPS (7 Jul 2009)
# RESquared ellipsoids in LJ background fluid
units lj
@@ -25,6 +25,12 @@ shape 1 1 1 1
shape 2 3 1 1
compute rot all temp/asphere
+group spheroid type 1
+355 atoms in group spheroid
+variable dof equal count(spheroid)+2
+compute_modify rot extra ${dof}
+compute_modify rot extra 357
+
velocity all create 2.4 87287 loop geom
#pair_style gayberne 1.0 3.0 1.0 4.0
@@ -51,6 +57,9 @@ dump 1 all custom 100 dump.ellipse.resquared id type x y z quatw quat
fix 1 all npt/asphere 2.0 2.0 0.1 xyz 0.0 1.0 1.0
fix 2 all enforce2d
+compute_modify 1_temp extra ${dof}
+compute_modify 1_temp extra 357
+
# equilibrate to shrink box around dilute system
run 2000
@@ -77,13 +86,13 @@ Step rot E_pair TotEng Press Volume
1800 1.9313351 0.14233089 2.0646735 0.83838184 2321.0971
1900 2.0664832 0.16461014 2.1858936 1.1676882 1900.719
2000 1.9340159 0.16879369 2.1186931 1.3526231 1658.4096
-Loop time of 2.32323 on 1 procs for 2000 steps with 400 atoms
+Loop time of 2.31671 on 1 procs for 2000 steps with 400 atoms
-Pair time (%) = 2.01102 (86.5614)
-Neigh time (%) = 0.0139465 (0.600309)
-Comm time (%) = 0.0161645 (0.69578)
-Outpt time (%) = 0.0352306 (1.51645)
-Other time (%) = 0.246867 (10.626)
+Pair time (%) = 2.00562 (86.572)
+Neigh time (%) = 0.0140145 (0.604931)
+Comm time (%) = 0.0164666 (0.710777)
+Outpt time (%) = 0.0352602 (1.522)
+Other time (%) = 0.245346 (10.5903)
Nlocal: 400 ave 400 max 400 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -113,26 +122,26 @@ Step rot E_pair TotEng Press Volume
2500 1.923006 0.18047305 2.0814946 1.300819 1658.4096
2600 1.9861146 0.11411525 2.0953259 1.0398086 1658.4096
2700 1.9100096 0.1941301 2.0711987 1.3442038 1658.4096
- 2800 1.9229156 0.18068072 2.0604436 1.3326934 1658.4096
- 2900 1.9390667 0.16374525 2.0849791 1.264863 1658.4096
- 3000 1.8823323 0.22349203 2.0853271 1.5182105 1658.4096
- 3100 1.904216 0.20028065 2.0777595 1.3868714 1658.4096
- 3200 1.9189112 0.18492982 2.069413 1.3303672 1658.4096
- 3300 1.8823024 0.22351451 2.0549802 1.569698 1658.4096
- 3400 1.9062112 0.19834537 2.090903 1.452764 1658.4096
- 3500 1.9502994 0.15175026 2.0880303 1.2382686 1658.4096
- 3600 1.9785893 0.12200336 2.1051593 1.0976039 1658.4096
- 3700 1.8929678 0.21215449 2.074051 1.4270608 1658.4096
- 3800 1.9312462 0.17173151 2.069472 1.3049445 1658.4096
- 3900 1.9552589 0.14655683 2.090338 1.2083181 1658.4096
- 4000 1.9146936 0.18936702 2.1044975 1.3673466 1658.4096
-Loop time of 4.06854 on 1 procs for 2000 steps with 400 atoms
+ 2800 1.9229156 0.18068074 2.0604436 1.3326935 1658.4096
+ 2900 1.9390667 0.16374523 2.0849791 1.2648629 1658.4096
+ 3000 1.8823323 0.22349204 2.0853271 1.5182106 1658.4096
+ 3100 1.904216 0.20028068 2.0777595 1.3868716 1658.4096
+ 3200 1.9189112 0.18492982 2.0694131 1.3303671 1658.4096
+ 3300 1.8823023 0.22351465 2.0549802 1.569699 1658.4096
+ 3400 1.9062111 0.19834547 2.0909028 1.452764 1658.4096
+ 3500 1.9502999 0.15174972 2.0880306 1.2382644 1658.4096
+ 3600 1.9785898 0.12200286 2.1051594 1.0976011 1658.4096
+ 3700 1.8929662 0.21215613 2.0740517 1.4270687 1658.4096
+ 3800 1.931258 0.17171908 2.0694636 1.3048512 1658.4096
+ 3900 1.9552568 0.14655903 2.09034 1.2083214 1658.4096
+ 4000 1.9147099 0.18934981 2.1044851 1.3672577 1658.4096
+Loop time of 4.0974 on 1 procs for 2000 steps with 400 atoms
-Pair time (%) = 3.79136 (93.1871)
-Neigh time (%) = 0.00634575 (0.155971)
-Comm time (%) = 0.022002 (0.540783)
-Outpt time (%) = 0.0354505 (0.871331)
-Other time (%) = 0.213388 (5.24482)
+Pair time (%) = 3.82654 (93.3895)
+Neigh time (%) = 0.00626612 (0.152929)
+Comm time (%) = 0.0220871 (0.539052)
+Outpt time (%) = 0.0352762 (0.860941)
+Other time (%) = 0.207231 (5.05762)
Nlocal: 400 ave 400 max 400 min
Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/ellipse/log.ellipse.resquared.9Jan09.linux.4 b/examples/ellipse/log.ellipse.resquared.7Jul09.linux.4
similarity index 73%
rename from examples/ellipse/log.ellipse.resquared.9Jan09.linux.4
rename to examples/ellipse/log.ellipse.resquared.7Jul09.linux.4
index 8356fef504..974c6baf68 100644
--- a/examples/ellipse/log.ellipse.resquared.9Jan09.linux.4
+++ b/examples/ellipse/log.ellipse.resquared.7Jul09.linux.4
@@ -1,4 +1,4 @@
-LAMMPS (9 Jan 2009)
+LAMMPS (7 Jul 2009)
# RESquared ellipsoids in LJ background fluid
units lj
@@ -25,6 +25,12 @@ shape 1 1 1 1
shape 2 3 1 1
compute rot all temp/asphere
+group spheroid type 1
+355 atoms in group spheroid
+variable dof equal count(spheroid)+2
+compute_modify rot extra ${dof}
+compute_modify rot extra 357
+
velocity all create 2.4 87287 loop geom
#pair_style gayberne 1.0 3.0 1.0 4.0
@@ -51,6 +57,9 @@ dump 1 all custom 100 dump.ellipse.resquared id type x y z quatw quat
fix 1 all npt/asphere 2.0 2.0 0.1 xyz 0.0 1.0 1.0
fix 2 all enforce2d
+compute_modify 1_temp extra ${dof}
+compute_modify 1_temp extra 357
+
# equilibrate to shrink box around dilute system
run 2000
@@ -77,13 +86,13 @@ Step rot E_pair TotEng Press Volume
1800 1.9313351 0.14233089 2.0646735 0.83838184 2321.0971
1900 2.0664832 0.16461014 2.1858936 1.1676882 1900.719
2000 1.9340159 0.16879369 2.1186931 1.3526231 1658.4096
-Loop time of 1.69773 on 4 procs for 2000 steps with 400 atoms
+Loop time of 1.69373 on 4 procs for 2000 steps with 400 atoms
-Pair time (%) = 0.532507 (31.3659)
-Neigh time (%) = 0.00468779 (0.276121)
-Comm time (%) = 0.695352 (40.9578)
-Outpt time (%) = 0.0554838 (3.26812)
-Other time (%) = 0.409698 (24.1321)
+Pair time (%) = 0.531094 (31.3565)
+Neigh time (%) = 0.00456786 (0.269693)
+Comm time (%) = 0.690881 (40.7906)
+Outpt time (%) = 0.05507 (3.25141)
+Other time (%) = 0.412114 (24.3318)
Nlocal: 100 ave 109 max 96 min
Histogram: 2 0 1 0 0 0 0 0 0 1
@@ -107,32 +116,32 @@ Memory usage per processor = 2.56081 Mbytes
Step rot E_pair TotEng Press Volume
2000 1.9340159 0.16879369 2.1186931 1.3526231 1658.4096
2100 1.9499859 0.15215993 2.1113673 1.1823056 1658.4096
- 2200 1.947135 0.15513969 2.1194838 1.2327003 1658.4096
+ 2200 1.947135 0.15513968 2.1194838 1.2327003 1658.4096
2300 1.9248051 0.17868446 2.099053 1.3075669 1658.4096
2400 1.9130129 0.1909732 2.1178764 1.360918 1658.4096
2500 1.923006 0.18047305 2.0814946 1.300819 1658.4096
2600 1.9861146 0.11411525 2.0953259 1.0398086 1658.4096
2700 1.9100096 0.1941301 2.0711987 1.3442038 1658.4096
- 2800 1.9229156 0.18068071 2.0604436 1.3326934 1658.4096
- 2900 1.9390667 0.16374526 2.0849791 1.264863 1658.4096
- 3000 1.8823323 0.22349202 2.0853271 1.5182105 1658.4096
- 3100 1.904216 0.20028062 2.0777595 1.3868713 1658.4096
- 3200 1.9189113 0.18492973 2.069413 1.3303666 1658.4096
- 3300 1.8823024 0.22351453 2.0549802 1.5696981 1658.4096
- 3400 1.9062108 0.19834587 2.0909013 1.4527658 1658.4096
- 3500 1.950301 0.15174858 2.0880306 1.2382539 1658.4096
- 3600 1.97859 0.12200255 2.1051588 1.0976003 1658.4096
- 3700 1.8929675 0.21215481 2.0740516 1.427063 1658.4096
- 3800 1.9312623 0.17171449 2.0694637 1.304825 1658.4096
- 3900 1.9552606 0.146555 2.09034 1.2083135 1658.4096
- 4000 1.9147069 0.18935294 2.1044877 1.3672842 1658.4096
-Loop time of 1.93744 on 4 procs for 2000 steps with 400 atoms
+ 2800 1.9229156 0.18068072 2.0604436 1.3326934 1658.4096
+ 2900 1.9390667 0.16374525 2.0849791 1.264863 1658.4096
+ 3000 1.8823323 0.22349203 2.0853271 1.5182106 1658.4096
+ 3100 1.904216 0.20028063 2.0777595 1.3868713 1658.4096
+ 3200 1.9189112 0.1849298 2.069413 1.3303671 1658.4096
+ 3300 1.8823024 0.22351457 2.0549802 1.5696984 1658.4096
+ 3400 1.9062111 0.19834552 2.0909024 1.4527643 1658.4096
+ 3500 1.9503 0.15174953 2.0880305 1.2382624 1658.4096
+ 3600 1.97859 0.12200261 2.105159 1.0976005 1658.4096
+ 3700 1.8929668 0.21215554 2.0740512 1.4270657 1658.4096
+ 3800 1.9312556 0.1717216 2.0694672 1.3048777 1658.4096
+ 3900 1.9552571 0.14655876 2.09034 1.208329 1658.4096
+ 4000 1.9147022 0.18935795 2.1044897 1.3672991 1658.4096
+Loop time of 1.97152 on 4 procs for 2000 steps with 400 atoms
-Pair time (%) = 1.01079 (52.1716)
-Neigh time (%) = 0.00211781 (0.10931)
-Comm time (%) = 0.689965 (35.6123)
-Outpt time (%) = 0.0564286 (2.91254)
-Other time (%) = 0.178134 (9.19432)
+Pair time (%) = 1.0005 (50.7478)
+Neigh time (%) = 0.00207973 (0.105488)
+Comm time (%) = 0.723748 (36.7101)
+Outpt time (%) = 0.0558999 (2.83537)
+Other time (%) = 0.18929 (9.6012)
Nlocal: 100 ave 104 max 95 min
Histogram: 1 0 0 1 0 0 0 0 1 1
diff --git a/examples/flow/log.flow.couette.9Jan09.linux.1 b/examples/flow/log.flow.couette.7Jul09.linux.1
similarity index 93%
rename from examples/flow/log.flow.couette.9Jan09.linux.1
rename to examples/flow/log.flow.couette.7Jul09.linux.1
index b2e8f5b723..84a95ea7f7 100644
--- a/examples/flow/log.flow.couette.9Jan09.linux.1
+++ b/examples/flow/log.flow.couette.7Jul09.linux.1
@@ -1,4 +1,4 @@
-LAMMPS (9 Jan 2009)
+LAMMPS (7 Jul 2009)
# 2-d LJ flow simulation
dimension 2
@@ -101,13 +101,13 @@ Step Temp E_pair E_mol TotEng Press Volume
9000 1 -0.46508823 0 0.24681654 2.3230725 571.43371
9500 1.1114345 -0.4020811 0 0.3891544 2.559154 571.43371
10000 1.0176833 -0.42582303 0 0.29867054 2.5282372 571.43371
-Loop time of 0.5843 on 1 procs for 10000 steps with 420 atoms
+Loop time of 0.59033 on 1 procs for 10000 steps with 420 atoms
-Pair time (%) = 0.212435 (36.3571)
-Neigh time (%) = 0.0655034 (11.2106)
-Comm time (%) = 0.0182157 (3.11752)
-Outpt time (%) = 0.129425 (22.1505)
-Other time (%) = 0.158721 (27.1643)
+Pair time (%) = 0.21827 (36.9742)
+Neigh time (%) = 0.066401 (11.2481)
+Comm time (%) = 0.0182707 (3.095)
+Outpt time (%) = 0.129952 (22.0134)
+Other time (%) = 0.157437 (26.6692)
Nlocal: 420 ave 420 max 420 min
Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/flow/log.flow.couette.9Jan09.linux.4 b/examples/flow/log.flow.couette.7Jul09.linux.4
similarity index 93%
rename from examples/flow/log.flow.couette.9Jan09.linux.4
rename to examples/flow/log.flow.couette.7Jul09.linux.4
index 7fb5ff8eac..128a8ecb88 100644
--- a/examples/flow/log.flow.couette.9Jan09.linux.4
+++ b/examples/flow/log.flow.couette.7Jul09.linux.4
@@ -1,4 +1,4 @@
-LAMMPS (9 Jan 2009)
+LAMMPS (7 Jul 2009)
# 2-d LJ flow simulation
dimension 2
@@ -101,13 +101,13 @@ Step Temp E_pair E_mol TotEng Press Volume
9000 1 -0.43364252 0 0.27826224 2.4244927 571.43371
9500 1.1269004 -0.48721451 0 0.31503125 2.3601218 571.43371
10000 1 -0.50814904 0 0.20375572 2.3234126 571.43371
-Loop time of 3.61586 on 4 procs for 10000 steps with 420 atoms
+Loop time of 3.45458 on 4 procs for 10000 steps with 420 atoms
-Pair time (%) = 0.0744421 (2.05876)
-Neigh time (%) = 0.0230048 (0.636219)
-Comm time (%) = 2.78314 (76.9704)
-Outpt time (%) = 0.163739 (4.52835)
-Other time (%) = 0.571535 (15.8063)
+Pair time (%) = 0.0726623 (2.10336)
+Neigh time (%) = 0.0228513 (0.661479)
+Comm time (%) = 2.63741 (76.3452)
+Outpt time (%) = 0.164288 (4.75566)
+Other time (%) = 0.55737 (16.1343)
Nlocal: 105 ave 116 max 93 min
Histogram: 1 1 0 0 0 0 0 0 0 2
diff --git a/examples/flow/log.flow.poiss.9Jan09.linux.1 b/examples/flow/log.flow.poiss.7Jul09.linux.1
similarity index 93%
rename from examples/flow/log.flow.poiss.9Jan09.linux.1
rename to examples/flow/log.flow.poiss.7Jul09.linux.1
index f28de8ecae..6d22f8a7d3 100644
--- a/examples/flow/log.flow.poiss.9Jan09.linux.1
+++ b/examples/flow/log.flow.poiss.7Jul09.linux.1
@@ -1,4 +1,4 @@
-LAMMPS (9 Jan 2009)
+LAMMPS (7 Jul 2009)
# 2-d LJ flow simulation
dimension 2
@@ -101,13 +101,13 @@ Step Temp E_pair E_mol TotEng Press Volume
9000 1 -0.79950245 0 -0.087597685 2.5700917 498.68874
9500 1.2060053 -0.68460543 0 0.17395548 2.4774286 501.9809
10000 1 -0.7187822 0 -0.0068774412 2.1346851 507.66533
-Loop time of 0.758999 on 1 procs for 10000 steps with 420 atoms
+Loop time of 0.767843 on 1 procs for 10000 steps with 420 atoms
-Pair time (%) = 0.233505 (30.7648)
-Neigh time (%) = 0.0377297 (4.97099)
-Comm time (%) = 0.015826 (2.08511)
-Outpt time (%) = 0.256442 (33.7868)
-Other time (%) = 0.215497 (28.3923)
+Pair time (%) = 0.240073 (31.266)
+Neigh time (%) = 0.0380447 (4.95475)
+Comm time (%) = 0.0155265 (2.0221)
+Outpt time (%) = 0.258772 (33.7012)
+Other time (%) = 0.215426 (28.056)
Nlocal: 420 ave 420 max 420 min
Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/flow/log.flow.poiss.9Jan09.linux.4 b/examples/flow/log.flow.poiss.7Jul09.linux.4
similarity index 93%
rename from examples/flow/log.flow.poiss.9Jan09.linux.4
rename to examples/flow/log.flow.poiss.7Jul09.linux.4
index 86cc049946..2346c2e6af 100644
--- a/examples/flow/log.flow.poiss.9Jan09.linux.4
+++ b/examples/flow/log.flow.poiss.7Jul09.linux.4
@@ -1,4 +1,4 @@
-LAMMPS (9 Jan 2009)
+LAMMPS (7 Jul 2009)
# 2-d LJ flow simulation
dimension 2
@@ -101,13 +101,13 @@ Step Temp E_pair E_mol TotEng Press Volume
9000 1 -0.75920668 0 -0.047301917 2.4592389 508.74337
9500 1.2470681 -0.69158384 0 0.1962099 2.1530665 508.86868
10000 1 -0.74646656 0 -0.034561799 2.3332271 509.78267
-Loop time of 4.35937 on 4 procs for 10000 steps with 420 atoms
+Loop time of 4.41382 on 4 procs for 10000 steps with 420 atoms
-Pair time (%) = 0.0800139 (1.83545)
-Neigh time (%) = 0.0141198 (0.323895)
-Comm time (%) = 2.63028 (60.3363)
-Outpt time (%) = 0.310084 (7.11305)
-Other time (%) = 1.32487 (30.3913)
+Pair time (%) = 0.0798401 (1.80886)
+Neigh time (%) = 0.013763 (0.311815)
+Comm time (%) = 2.65315 (60.11)
+Outpt time (%) = 0.310198 (7.02788)
+Other time (%) = 1.35687 (30.7415)
Nlocal: 105 ave 107 max 103 min
Histogram: 1 0 1 0 0 0 0 1 0 1
diff --git a/examples/friction/log.friction.9Jan09.linux.1 b/examples/friction/log.friction.7Jul09.linux.1
similarity index 94%
rename from examples/friction/log.friction.9Jan09.linux.1
rename to examples/friction/log.friction.7Jul09.linux.1
index b5cf11a2de..59224432f9 100644
--- a/examples/friction/log.friction.9Jan09.linux.1
+++ b/examples/friction/log.friction.7Jul09.linux.1
@@ -1,4 +1,4 @@
-LAMMPS (9 Jan 2009)
+LAMMPS (7 Jul 2009)
# 2d friction simulation
dimension 2
@@ -119,13 +119,13 @@ Step Temp E_pair E_mol TotEng Press Volume
18000 0.11548632 -3.047828 0 -3.0002 -0.31060102 2444.4558
19000 0.10034246 -3.0488263 0 -3.0074438 -0.2527683 2444.4558
20000 0.10505024 -3.0494404 0 -3.0061164 -0.31791192 2444.4558
-Loop time of 10.7898 on 1 procs for 20000 steps with 1724 atoms
+Loop time of 10.8242 on 1 procs for 20000 steps with 1724 atoms
-Pair time (%) = 9.0117 (83.5207)
-Neigh time (%) = 0.441107 (4.08819)
-Comm time (%) = 0.0694482 (0.643648)
-Outpt time (%) = 0.111281 (1.03136)
-Other time (%) = 1.15625 (10.7161)
+Pair time (%) = 9.04606 (83.5728)
+Neigh time (%) = 0.446001 (4.12042)
+Comm time (%) = 0.0695286 (0.642346)
+Outpt time (%) = 0.105748 (0.976966)
+Other time (%) = 1.15683 (10.6875)
Nlocal: 1724 ave 1724 max 1724 min
Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/friction/log.friction.9Jan09.linux.4 b/examples/friction/log.friction.7Jul09.linux.4
similarity index 94%
rename from examples/friction/log.friction.9Jan09.linux.4
rename to examples/friction/log.friction.7Jul09.linux.4
index d8d35c7fc7..965800d272 100644
--- a/examples/friction/log.friction.9Jan09.linux.4
+++ b/examples/friction/log.friction.7Jul09.linux.4
@@ -1,4 +1,4 @@
-LAMMPS (9 Jan 2009)
+LAMMPS (7 Jul 2009)
# 2d friction simulation
dimension 2
@@ -119,13 +119,13 @@ Step Temp E_pair E_mol TotEng Press Volume
18000 0.11747267 -3.0330363 0 -2.984589 -0.21439976 2444.4558
19000 0.11287946 -3.0392425 0 -2.9926895 -0.38778831 2444.4558
20000 0.10942894 -3.0360473 0 -2.9909174 -0.3375786 2444.4558
-Loop time of 10.2058 on 4 procs for 20000 steps with 1724 atoms
+Loop time of 10.1725 on 4 procs for 20000 steps with 1724 atoms
-Pair time (%) = 2.6057 (25.5315)
-Neigh time (%) = 0.123432 (1.20942)
-Comm time (%) = 5.74675 (56.3086)
-Outpt time (%) = 0.113881 (1.11584)
-Other time (%) = 1.61606 (15.8347)
+Pair time (%) = 2.58861 (25.4472)
+Neigh time (%) = 0.120185 (1.18147)
+Comm time (%) = 5.72797 (56.3083)
+Outpt time (%) = 0.114749 (1.12803)
+Other time (%) = 1.621 (15.9351)
Nlocal: 431 ave 494 max 376 min
Histogram: 1 0 1 0 0 0 1 0 0 1
diff --git a/examples/indent/log.indent.9Jan09.linux.1 b/examples/indent/log.indent.7Jul09.linux.1
similarity index 93%
rename from examples/indent/log.indent.9Jan09.linux.1
rename to examples/indent/log.indent.7Jul09.linux.1
index 7977da51b1..7fa12f8c2e 100644
--- a/examples/indent/log.indent.9Jan09.linux.1
+++ b/examples/indent/log.indent.7Jul09.linux.1
@@ -1,4 +1,4 @@
-LAMMPS (9 Jan 2009)
+LAMMPS (7 Jul 2009)
# 2d indenter simulation
dimension 2
@@ -91,13 +91,13 @@ Step Temp E_pair E_mol TotEng Press Volume
28000 0.10834261 -2.9909288 0 -2.8983217 1.4598621 471.38654
29000 0.11506991 -2.9815688 0 -2.8832114 1.6220695 475.78184
30000 0.1137611 -2.9910145 0 -2.8937758 1.5390363 476.49487
-Loop time of 4.3524 on 1 procs for 30000 steps with 420 atoms
+Loop time of 4.37522 on 1 procs for 30000 steps with 420 atoms
-Pair time (%) = 3.35689 (77.1274)
-Neigh time (%) = 0.0960853 (2.20764)
-Comm time (%) = 0.0587516 (1.34987)
-Outpt time (%) = 0.0790317 (1.81582)
-Other time (%) = 0.761639 (17.4993)
+Pair time (%) = 3.37476 (77.1334)
+Neigh time (%) = 0.0958061 (2.18974)
+Comm time (%) = 0.0581815 (1.3298)
+Outpt time (%) = 0.0787945 (1.80092)
+Other time (%) = 0.767685 (17.5462)
Nlocal: 420 ave 420 max 420 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -148,13 +148,13 @@ Step Temp E_pair E_mol TotEng Press Volume
58000 0.10977322 -3.0750653 0 -2.9812353 -0.13698023 483.43933
59000 0.11837611 -3.0824237 0 -2.9812403 -0.42226934 488.24864
60000 0.12513787 -3.0760063 0 -2.9690432 -0.27843098 488.02101
-Loop time of 4.04239 on 1 procs for 30000 steps with 420 atoms
+Loop time of 4.06116 on 1 procs for 30000 steps with 420 atoms
-Pair time (%) = 3.33166 (82.418)
-Neigh time (%) = 0.0980058 (2.42445)
-Comm time (%) = 0.0587137 (1.45245)
-Outpt time (%) = 0.0790043 (1.9544)
-Other time (%) = 0.475009 (11.7507)
+Pair time (%) = 3.34916 (82.4682)
+Neigh time (%) = 0.097434 (2.39917)
+Comm time (%) = 0.0584626 (1.43956)
+Outpt time (%) = 0.0787721 (1.93965)
+Other time (%) = 0.477326 (11.7534)
Nlocal: 420 ave 420 max 420 min
Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/indent/log.indent.9Jan09.linux.4 b/examples/indent/log.indent.7Jul09.linux.4
similarity index 93%
rename from examples/indent/log.indent.9Jan09.linux.4
rename to examples/indent/log.indent.7Jul09.linux.4
index 258ede3de9..4f12de8e7f 100644
--- a/examples/indent/log.indent.9Jan09.linux.4
+++ b/examples/indent/log.indent.7Jul09.linux.4
@@ -1,4 +1,4 @@
-LAMMPS (9 Jan 2009)
+LAMMPS (7 Jul 2009)
# 2d indenter simulation
dimension 2
@@ -91,13 +91,13 @@ Step Temp E_pair E_mol TotEng Press Volume
28000 0.12123681 -3.0107629 0 -2.9071343 0.81020478 478.51729
29000 0.12528058 -3.01932 0 -2.912235 1.0826534 472.26351
30000 0.11527728 -3.0030382 0 -2.9045036 1.5931211 465.76942
-Loop time of 12.2128 on 4 procs for 30000 steps with 420 atoms
+Loop time of 13.0055 on 4 procs for 30000 steps with 420 atoms
-Pair time (%) = 1.07248 (8.7816)
-Neigh time (%) = 0.030852 (0.252621)
-Comm time (%) = 8.66242 (70.9293)
-Outpt time (%) = 0.112867 (0.92417)
-Other time (%) = 2.33414 (19.1123)
+Pair time (%) = 1.05029 (8.07573)
+Neigh time (%) = 0.0304075 (0.233804)
+Comm time (%) = 9.29519 (71.4711)
+Outpt time (%) = 0.116246 (0.893821)
+Other time (%) = 2.51339 (19.3255)
Nlocal: 105 ave 112 max 97 min
Histogram: 1 0 1 0 0 0 0 0 1 1
@@ -148,13 +148,13 @@ Step Temp E_pair E_mol TotEng Press Volume
58000 0.11671309 -3.0836904 0 -2.9839285 -0.17868279 485.62136
59000 0.10785966 -3.0761158 0 -2.9839215 -0.36413012 486.36951
60000 0.12108723 -3.0736236 0 -2.9701228 -0.30955784 486.51342
-Loop time of 11.3223 on 4 procs for 30000 steps with 420 atoms
+Loop time of 12.9245 on 4 procs for 30000 steps with 420 atoms
-Pair time (%) = 1.06588 (9.41397)
-Neigh time (%) = 0.0312169 (0.275711)
-Comm time (%) = 8.04953 (71.0943)
-Outpt time (%) = 0.11254 (0.993961)
-Other time (%) = 2.06317 (18.2221)
+Pair time (%) = 1.03264 (7.98985)
+Neigh time (%) = 0.0303019 (0.234454)
+Comm time (%) = 9.32815 (72.1744)
+Outpt time (%) = 0.115188 (0.891241)
+Other time (%) = 2.41817 (18.7101)
Nlocal: 105 ave 119 max 89 min
Histogram: 1 1 0 0 0 0 0 0 0 2
diff --git a/examples/indent/log.indent.min.7Jul09.linux.1 b/examples/indent/log.indent.min.7Jul09.linux.1
new file mode 100644
index 0000000000..42139f5371
--- /dev/null
+++ b/examples/indent/log.indent.min.7Jul09.linux.1
@@ -0,0 +1,369 @@
+LAMMPS (7 Jul 2009)
+# 2d indenter simulation with minimization instead of dynamics
+
+dimension 2
+boundary p s p
+
+atom_style atomic
+neighbor 0.3 bin
+neigh_modify delay 5
+
+# create geometry
+
+lattice hex 0.9
+Lattice spacing in x,y,z = 1.1327 1.96189 1.1327
+region box block 0 20 0 10 -0.25 0.25
+create_box 2 box
+Created orthogonal box = (0 0 -0.283174) to (22.6539 19.6189 0.283174)
+ 1 by 1 by 1 processor grid
+create_atoms 1 box
+Created 420 atoms
+
+mass * 1.0
+
+# LJ potentials
+
+pair_style lj/cut 2.5
+pair_coeff * * 1.0 1.0 2.5
+
+# define groups
+
+region 1 block INF INF INF 1.25 INF INF
+group lower region 1
+60 atoms in group lower
+group mobile subtract all lower
+360 atoms in group mobile
+set group lower type 2
+ 60 settings made for type
+
+# initial velocities
+
+fix 2 lower setforce 0.0 0.0 0.0
+
+# indenter
+
+fix 5 all enforce2d
+
+# minimize with indenter
+
+thermo 10
+
+dump 1 all atom 10 dump.indent
+dump_modify 1 scale no
+
+minimize 1.0e-6 1.0e-6 1000 1000
+Memory usage per processor = 2.36765 Mbytes
+Step Temp E_pair E_mol TotEng Press Volume
+ 0 0 -3.1727576 0 -3.1727576 -1.5980059 444.44898
+ 10 0 -3.1801584 0 -3.1801584 -1.3058039 441.04528
+ 20 0 -3.1831474 0 -3.1831474 -1.2345239 438.53563
+ 30 0 -3.1861452 0 -3.1861452 -1.0910037 438.78112
+ 40 0 -3.1901049 0 -3.1901049 -0.84865219 435.53833
+ 50 0 -3.1904808 0 -3.1904808 -0.81510177 435.53833
+ 60 0 -3.1906458 0 -3.1906458 -0.78391532 435.53833
+ 70 0 -3.190782 0 -3.190782 -0.75177925 435.53833
+ 74 0 -3.1908431 0 -3.1908431 -0.7389172 435.53833
+Loop time of 0.089426 on 1 procs for 74 steps with 420 atoms
+
+Minimization stats:
+ Stopping criterion = energy tolerance
+ Energy initial, next-to-last, final =
+ -3.17275755126 -3.19084058014 -3.19084306149
+ Force two-norm initial, final = 6.74302 0.560739
+ Force max component initial, final = 1.46877 0.0659162
+ Final line search alpha, max atom move = 0.00643437 0.000424129
+ Iterations, force evaluations = 74 411
+
+Pair time (%) = 0.074801 (83.6456)
+Neigh time (%) = 0.000599623 (0.670524)
+Comm time (%) = 0.000761271 (0.851285)
+Outpt time (%) = 0.00557613 (6.23547)
+Other time (%) = 0.00768805 (8.5971)
+
+Nlocal: 420 ave 420 max 420 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 95 ave 95 max 95 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 3580 ave 3580 max 3580 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 3580
+Ave neighs/atom = 8.52381
+Neighbor list builds = 4
+Dangerous builds = 0
+
+fix 4 all indent 5000.0 sphere 10 13.0 0 6.0
+fix_modify 4 energy yes
+minimize 1.0e-6 1.0e-6 1000 1000
+Memory usage per processor = 2.36765 Mbytes
+Step Temp E_pair E_mol TotEng Press Volume
+ 74 0 -3.1908431 0 -2.0624125 -0.73821514 435.95254
+ 80 0 -3.1521235 0 -3.1418193 -0.26108246 435.95258
+ 90 0 -3.1725011 0 -3.1715059 -0.36505592 436.10565
+ 100 0 -3.1770957 0 -3.1759313 -0.36790205 436.07344
+ 110 0 -3.1790078 0 -3.177998 -0.33507478 436.17872
+ 120 0 -3.1806189 0 -3.1797788 -0.25814928 436.17872
+ 130 0 -3.1807519 0 -3.1799742 -0.24358133 434.54581
+ 140 0 -3.18119 0 -3.1805338 -0.12889908 432.85282
+ 143 0 -3.1812477 0 -3.1805537 -0.1274024 435.36966
+Loop time of 0.0776429 on 1 procs for 69 steps with 420 atoms
+
+Minimization stats:
+ Stopping criterion = energy tolerance
+ Energy initial, next-to-last, final =
+ -2.06241249301 -3.18055125011 -3.1805537171
+ Force two-norm initial, final = 1731.02 0.50754
+ Force max component initial, final = 1265.65 0.134224
+ Final line search alpha, max atom move = 0.00356061 0.000477918
+ Iterations, force evaluations = 69 321
+
+Pair time (%) = 0.0586853 (75.5836)
+Neigh time (%) = 0.00300622 (3.87185)
+Comm time (%) = 0.00072217 (0.930117)
+Outpt time (%) = 0.00551438 (7.10224)
+Other time (%) = 0.00971484 (12.5122)
+
+Nlocal: 420 ave 420 max 420 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 97 ave 97 max 97 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 3592 ave 3592 max 3592 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 3592
+Ave neighs/atom = 8.55238
+Neighbor list builds = 20
+Dangerous builds = 0
+
+fix 4 all indent 1000.0 sphere 10 12.5 0 6.0
+fix_modify 4 energy yes
+minimize 1.0e-6 1.0e-6 1000 1000
+Memory usage per processor = 2.36765 Mbytes
+Step Temp E_pair E_mol TotEng Press Volume
+ 143 0 -3.1812477 0 -0.20603921 -0.12780422 434.00086
+ 150 0 -2.9166198 0 -2.6416545 2.1362286 434.00451
+ 160 0 -3.0353563 0 -3.008042 1.5943256 434.02366
+ 170 0 -3.083974 0 -3.0715304 1.2922524 434.28347
+ 180 0 -3.0944428 0 -3.0845539 1.2202659 434.39044
+ 190 0 -3.1006452 0 -3.0921604 1.1820215 434.47518
+ 200 0 -3.1015749 0 -3.0933672 1.1854353 434.07616
+ 202 0 -3.1015946 0 -3.0933731 1.1852641 434.07616
+Loop time of 0.0565 on 1 procs for 59 steps with 420 atoms
+
+Minimization stats:
+ Stopping criterion = energy tolerance
+ Energy initial, next-to-last, final =
+ -0.206039208467 -3.09337112336 -3.09337312876
+ Force two-norm initial, final = 1758.06 4.63149
+ Force max component initial, final = 925.071 1.21437
+ Final line search alpha, max atom move = 3.81154e-05 4.62863e-05
+ Iterations, force evaluations = 59 222
+
+Pair time (%) = 0.0407476 (72.1198)
+Neigh time (%) = 0.0030787 (5.44903)
+Comm time (%) = 0.000559568 (0.990387)
+Outpt time (%) = 0.00482178 (8.53413)
+Other time (%) = 0.00729227 (12.9067)
+
+Nlocal: 420 ave 420 max 420 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 107 ave 107 max 107 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 3684 ave 3684 max 3684 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 3684
+Ave neighs/atom = 8.77143
+Neighbor list builds = 20
+Dangerous builds = 0
+
+fix 4 all indent 1000.0 sphere 10 12.0 0 6.0
+fix_modify 4 energy yes
+minimize 1.0e-6 1.0e-6 1000 1000
+Memory usage per processor = 2.36765 Mbytes
+Step Temp E_pair E_mol TotEng Press Volume
+ 202 0 -3.1015946 0 2.0766672 1.1844063 434.39055
+ 210 0 -2.520913 0 -2.0690757 5.8013421 434.38134
+ 220 0 -2.8039381 0 -2.7187821 4.1286417 439.67791
+ 230 0 -2.8820548 0 -2.8528964 3.6796868 441.33006
+ 240 0 -2.9261338 0 -2.9080962 3.2755112 445.24451
+ 250 0 -2.9383137 0 -2.9266043 3.189536 444.61438
+ 260 0 -2.9517388 0 -2.9424768 3.016748 445.58557
+ 270 0 -2.9697366 0 -2.9619145 2.8041755 451.59439
+ 280 0 -2.9968256 0 -2.9897502 2.4954221 454.90645
+ 290 0 -3.013823 0 -3.0081202 2.4050739 454.15218
+ 300 0 -3.0214909 0 -3.015636 2.2897823 455.93968
+ 310 0 -3.0265359 0 -3.0204169 2.2635274 455.4861
+ 320 0 -3.027514 0 -3.0214271 2.236737 455.17707
+ 330 0 -3.0291397 0 -3.0228192 2.171714 456.01607
+ 338 0 -3.0296169 0 -3.0231811 2.1574108 456.53101
+Loop time of 0.120724 on 1 procs for 136 steps with 420 atoms
+
+Minimization stats:
+ Stopping criterion = energy tolerance
+ Energy initial, next-to-last, final =
+ 2.0766672396 -3.0231792545 -3.02318109385
+ Force two-norm initial, final = 2344.54 2.48756
+ Force max component initial, final = 1037.14 0.398868
+ Final line search alpha, max atom move = 0.000118496 4.72641e-05
+ Iterations, force evaluations = 136 481
+
+Pair time (%) = 0.0887501 (73.5149)
+Neigh time (%) = 0.00563741 (4.66967)
+Comm time (%) = 0.00114322 (0.946968)
+Outpt time (%) = 0.0102112 (8.45833)
+Other time (%) = 0.014982 (12.4101)
+
+Nlocal: 420 ave 420 max 420 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 111 ave 111 max 111 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 3777 ave 3777 max 3777 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 3777
+Ave neighs/atom = 8.99286
+Neighbor list builds = 36
+Dangerous builds = 0
+
+fix 4 all indent 1000.0 sphere 10 11.4 0 6.0
+fix_modify 4 energy yes
+minimize 1.0e-6 1.0e-6 1000 1000
+Memory usage per processor = 2.36765 Mbytes
+Step Temp E_pair E_mol TotEng Press Volume
+ 338 0 -3.0296169 0 6.961911 2.1609896 455.77497
+ 340 0 -2.8586172 0 3.4274844 3.4930046 455.77548
+ 350 0 -2.304443 0 -2.0147753 8.1347595 455.82935
+ 360 0 -2.6395219 0 -2.5815108 6.1050134 457.95769
+ 370 0 -2.7821529 0 -2.7562487 4.9838644 463.79818
+ 380 0 -2.8608313 0 -2.8356522 4.3574266 464.8841
+ 390 0 -2.8864591 0 -2.8638843 4.0677888 464.84671
+ 400 0 -2.9390045 0 -2.9225692 3.4493421 469.61713
+ 410 0 -2.9595506 0 -2.9439395 3.295113 468.52735
+ 420 0 -2.9680709 0 -2.9519988 3.2145507 469.64
+ 430 0 -2.9725693 0 -2.9563543 3.1767655 469.60893
+ 440 0 -2.9843733 0 -2.9680525 3.0830944 470.37202
+ 450 0 -2.9946883 0 -2.9781239 2.9958694 470.99594
+ 460 0 -2.9970525 0 -2.9805938 2.9608762 472.16068
+ 470 0 -2.9983522 0 -2.9814143 2.9400748 471.95229
+ 472 0 -2.9983603 0 -2.9814207 2.9398944 471.95229
+Loop time of 0.121973 on 1 procs for 134 steps with 420 atoms
+
+Minimization stats:
+ Stopping criterion = energy tolerance
+ Energy initial, next-to-last, final =
+ 6.96191096541 -2.98142046882 -2.98142066081
+ Force two-norm initial, final = 3554.26 1.67097
+ Force max component initial, final = 1417.97 0.211357
+ Final line search alpha, max atom move = 2.88431e-05 6.09618e-06
+ Iterations, force evaluations = 134 481
+
+Pair time (%) = 0.0894356 (73.3241)
+Neigh time (%) = 0.00557256 (4.56868)
+Comm time (%) = 0.00115991 (0.950953)
+Outpt time (%) = 0.0109332 (8.96359)
+Other time (%) = 0.0148718 (12.1927)
+
+Nlocal: 420 ave 420 max 420 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 115 ave 115 max 115 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 3838 ave 3838 max 3838 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 3838
+Ave neighs/atom = 9.1381
+Neighbor list builds = 35
+Dangerous builds = 0
+
+fix 4 all indent 1000.0 sphere 10 11.2 0 6.0
+fix_modify 4 energy yes
+minimize 1.0e-6 1.0e-6 1000 1000
+Memory usage per processor = 2.36765 Mbytes
+Step Temp E_pair E_mol TotEng Press Volume
+ 472 0 -2.9983603 0 -2.4280353 2.9444196 471.22697
+ 480 0 -2.8863925 0 -2.7990921 3.9536272 471.26019
+ 490 0 -2.8863751 0 -2.8438685 4.0283513 471.37872
+ 500 0 -2.8874137 0 -2.8553934 4.0257436 472.13493
+ 510 0 -2.8891518 0 -2.8680243 3.9855761 473.29808
+ 520 0 -2.892536 0 -2.8708711 3.903257 476.05078
+ 530 0 -2.895889 0 -2.875555 3.8192823 476.37839
+ 539 0 -2.8963524 0 -2.8766806 3.8020824 476.98607
+Loop time of 0.075753 on 1 procs for 67 steps with 420 atoms
+
+Minimization stats:
+ Stopping criterion = energy tolerance
+ Energy initial, next-to-last, final =
+ -2.42803525652 -2.87667971779 -2.87668061174
+ Force two-norm initial, final = 505.843 4.76344
+ Force max component initial, final = 209.948 1.46556
+ Final line search alpha, max atom move = 1.63098e-05 2.39029e-05
+ Iterations, force evaluations = 67 313
+
+Pair time (%) = 0.0584297 (77.1319)
+Neigh time (%) = 0.00240541 (3.17533)
+Comm time (%) = 0.000724316 (0.956155)
+Outpt time (%) = 0.00472283 (6.23452)
+Other time (%) = 0.0094707 (12.5021)
+
+Nlocal: 420 ave 420 max 420 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 117 ave 117 max 117 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 4020 ave 4020 max 4020 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 4020
+Ave neighs/atom = 9.57143
+Neighbor list builds = 15
+Dangerous builds = 0
+
+fix 4 all indent 1000.0 sphere 10 11.0 0 6.0
+fix_modify 4 energy yes
+minimize 1.0e-6 1.0e-6 1000 1000
+Memory usage per processor = 2.36773 Mbytes
+Step Temp E_pair E_mol TotEng Press Volume
+ 539 0 -2.8963524 0 -2.1448516 3.8101192 475.97994
+ 540 0 -2.8284353 0 -2.3728207 4.3388795 475.97994
+ 550 0 -2.7618007 0 -2.7173482 5.1686742 476.1911
+ 560 0 -2.7775101 0 -2.7536284 5.1254483 476.0715
+ 570 0 -2.8018137 0 -2.7801844 4.875653 479.07433
+ 580 0 -2.8348619 0 -2.8106477 4.6622148 479.08037
+ 590 0 -2.8478953 0 -2.8242027 4.5831784 478.89146
+ 600 0 -2.8561474 0 -2.8313225 4.4709421 479.12303
+ 610 0 -2.8607838 0 -2.8355791 4.3763977 480.83847
+ 620 0 -2.8644617 0 -2.838614 4.3067029 481.24727
+ 630 0 -2.8661483 0 -2.8401307 4.2724321 481.24727
+ 640 0 -2.8729811 0 -2.845837 4.1671583 481.57706
+ 650 0 -2.8819751 0 -2.8539942 4.0710845 481.94034
+ 660 0 -2.8847714 0 -2.8566531 4.0337696 482.16244
+ 670 0 -2.8862614 0 -2.8578008 4.0074194 482.16244
+ 676 0 -2.8863082 0 -2.8579227 4.0016092 482.42577
+Loop time of 0.133903 on 1 procs for 137 steps with 420 atoms
+
+Minimization stats:
+ Stopping criterion = energy tolerance
+ Energy initial, next-to-last, final =
+ -2.14485156833 -2.8579216319 -2.85792271133
+ Force two-norm initial, final = 575.194 2.83836
+ Force max component initial, final = 246.366 0.900012
+ Final line search alpha, max atom move = 5.35906e-05 4.82321e-05
+ Iterations, force evaluations = 137 541
+
+Pair time (%) = 0.101857 (76.0677)
+Neigh time (%) = 0.00354767 (2.64944)
+Comm time (%) = 0.00121427 (0.906826)
+Outpt time (%) = 0.0110219 (8.23123)
+Other time (%) = 0.0162623 (12.1449)
+
+Nlocal: 420 ave 420 max 420 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 117 ave 117 max 117 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 4067 ave 4067 max 4067 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 4067
+Ave neighs/atom = 9.68333
+Neighbor list builds = 22
+Dangerous builds = 0
diff --git a/examples/indent/log.indent.min.7Jul09.linux.4 b/examples/indent/log.indent.min.7Jul09.linux.4
new file mode 100644
index 0000000000..34d384a4e3
--- /dev/null
+++ b/examples/indent/log.indent.min.7Jul09.linux.4
@@ -0,0 +1,370 @@
+LAMMPS (7 Jul 2009)
+# 2d indenter simulation with minimization instead of dynamics
+
+dimension 2
+boundary p s p
+
+atom_style atomic
+neighbor 0.3 bin
+neigh_modify delay 5
+
+# create geometry
+
+lattice hex 0.9
+Lattice spacing in x,y,z = 1.1327 1.96189 1.1327
+region box block 0 20 0 10 -0.25 0.25
+create_box 2 box
+Created orthogonal box = (0 0 -0.283174) to (22.6539 19.6189 0.283174)
+ 2 by 2 by 1 processor grid
+create_atoms 1 box
+Created 420 atoms
+
+mass * 1.0
+
+# LJ potentials
+
+pair_style lj/cut 2.5
+pair_coeff * * 1.0 1.0 2.5
+
+# define groups
+
+region 1 block INF INF INF 1.25 INF INF
+group lower region 1
+60 atoms in group lower
+group mobile subtract all lower
+360 atoms in group mobile
+set group lower type 2
+ 60 settings made for type
+
+# initial velocities
+
+fix 2 lower setforce 0.0 0.0 0.0
+
+# indenter
+
+fix 5 all enforce2d
+
+# minimize with indenter
+
+thermo 10
+
+dump 1 all atom 10 dump.indent
+dump_modify 1 scale no
+
+minimize 1.0e-6 1.0e-6 1000 1000
+Memory usage per processor = 2.36247 Mbytes
+Step Temp E_pair E_mol TotEng Press Volume
+ 0 0 -3.1727576 0 -3.1727576 -1.5980059 444.44898
+ 10 0 -3.1801584 0 -3.1801584 -1.3058039 441.04528
+ 20 0 -3.1831474 0 -3.1831474 -1.2345239 438.53563
+ 30 0 -3.1861452 0 -3.1861452 -1.0910037 438.78112
+ 40 0 -3.1901049 0 -3.1901049 -0.84865219 435.53833
+ 50 0 -3.1904808 0 -3.1904808 -0.81510177 435.53833
+ 60 0 -3.1906458 0 -3.1906458 -0.78391529 435.53833
+ 70 0 -3.190782 0 -3.190782 -0.75177925 435.53833
+ 74 0 -3.1908431 0 -3.1908431 -0.73891689 435.53833
+Loop time of 0.215456 on 4 procs for 74 steps with 420 atoms
+
+Minimization stats:
+ Stopping criterion = energy tolerance
+ Energy initial, next-to-last, final =
+ -3.17275755126 -3.19084058139 -3.19084306435
+ Force two-norm initial, final = 6.74302 0.560503
+ Force max component initial, final = 1.46877 0.0658891
+ Final line search alpha, max atom move = 0.00643447 0.000423962
+ Iterations, force evaluations = 74 411
+
+Pair time (%) = 0.022081 (10.2485)
+Neigh time (%) = 0.000195861 (0.0909054)
+Comm time (%) = 0.107793 (50.0301)
+Outpt time (%) = 0.0101855 (4.72744)
+Other time (%) = 0.0752007 (34.9031)
+
+Nlocal: 105 ave 111 max 99 min
+Histogram: 1 1 0 0 0 0 0 0 1 1
+Nghost: 84 ave 90 max 78 min
+Histogram: 1 1 0 0 0 0 0 0 1 1
+Neighs: 895 ave 911 max 888 min
+Histogram: 2 1 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 3580
+Ave neighs/atom = 8.52381
+Neighbor list builds = 4
+Dangerous builds = 0
+
+fix 4 all indent 5000.0 sphere 10 13.0 0 6.0
+fix_modify 4 energy yes
+minimize 1.0e-6 1.0e-6 1000 1000
+Memory usage per processor = 2.36251 Mbytes
+Step Temp E_pair E_mol TotEng Press Volume
+ 74 0 -3.1908431 0 -2.0624134 -0.73821482 435.95253
+ 80 0 -3.1521235 0 -3.1418193 -0.26108213 435.95257
+ 90 0 -3.1725009 0 -3.1715057 -0.36505532 436.10564
+ 100 0 -3.177093 0 -3.1759292 -0.36788198 436.07327
+ 110 0 -3.1795715 0 -3.1784814 -0.32383634 435.95359
+ 120 0 -3.1802472 0 -3.1794125 -0.28110358 435.12253
+ 130 0 -3.1808946 0 -3.1801058 -0.22616311 434.75819
+ 140 0 -3.1811811 0 -3.1804555 -0.16882959 433.62172
+ 148 0 -3.1812301 0 -3.1805215 -0.16062302 434.1409
+Loop time of 0.224046 on 4 procs for 74 steps with 420 atoms
+
+Minimization stats:
+ Stopping criterion = energy tolerance
+ Energy initial, next-to-last, final =
+ -2.06241337528 -3.18051942016 -3.18052152763
+ Force two-norm initial, final = 1731.02 0.458909
+ Force max component initial, final = 1265.65 0.221751
+ Final line search alpha, max atom move = 0.00250114 0.00055463
+ Iterations, force evaluations = 74 356
+
+Pair time (%) = 0.0191688 (8.55574)
+Neigh time (%) = 0.00120753 (0.538965)
+Comm time (%) = 0.100357 (44.7932)
+Outpt time (%) = 0.0105996 (4.731)
+Other time (%) = 0.0927126 (41.3811)
+
+Nlocal: 105 ave 111 max 99 min
+Histogram: 1 1 0 0 0 0 0 0 1 1
+Nghost: 87 ave 90 max 84 min
+Histogram: 1 0 0 1 0 0 1 0 0 1
+Neighs: 896 ave 999 max 791 min
+Histogram: 1 1 0 0 0 0 0 0 0 2
+
+Total # of neighbors = 3584
+Ave neighs/atom = 8.53333
+Neighbor list builds = 27
+Dangerous builds = 0
+
+fix 4 all indent 1000.0 sphere 10 12.5 0 6.0
+fix_modify 4 energy yes
+minimize 1.0e-6 1.0e-6 1000 1000
+Memory usage per processor = 2.36251 Mbytes
+Step Temp E_pair E_mol TotEng Press Volume
+ 148 0 -3.1812301 0 -0.18956754 -0.1604829 434.51995
+ 150 0 -3.095721 0 -1.4570917 0.56252386 434.51977
+ 160 0 -3.0094505 0 -2.8879891 1.6056155 434.51159
+ 170 0 -3.0712576 0 -3.0461099 1.3150004 434.48634
+ 180 0 -3.0919922 0 -3.0805103 1.2089866 434.4778
+ 190 0 -3.1001557 0 -3.091098 1.1597663 434.92027
+ 192 0 -3.1001613 0 -3.0911135 1.1597453 434.92027
+Loop time of 0.0922478 on 4 procs for 44 steps with 420 atoms
+
+Minimization stats:
+ Stopping criterion = energy tolerance
+ Energy initial, next-to-last, final =
+ -0.189567544179 -3.09111043936 -3.09111351567
+ Force two-norm initial, final = 1762.82 7.39274
+ Force max component initial, final = 924.443 2.0665
+ Final line search alpha, max atom move = 2.33508e-05 4.82545e-05
+ Iterations, force evaluations = 44 130
+
+Pair time (%) = 0.00678003 (7.3498)
+Neigh time (%) = 0.000626624 (0.679283)
+Comm time (%) = 0.0388998 (42.1689)
+Outpt time (%) = 0.00712276 (7.72133)
+Other time (%) = 0.0388185 (42.0807)
+
+Nlocal: 105 ave 111 max 98 min
+Histogram: 1 0 0 1 0 0 0 0 1 1
+Nghost: 93.5 ave 96 max 92 min
+Histogram: 2 0 0 0 0 1 0 0 0 1
+Neighs: 918 ave 999 max 823 min
+Histogram: 1 0 1 0 0 0 0 0 0 2
+
+Total # of neighbors = 3672
+Ave neighs/atom = 8.74286
+Neighbor list builds = 14
+Dangerous builds = 0
+
+fix 4 all indent 1000.0 sphere 10 12.0 0 6.0
+fix_modify 4 energy yes
+minimize 1.0e-6 1.0e-6 1000 1000
+Memory usage per processor = 2.36251 Mbytes
+Step Temp E_pair E_mol TotEng Press Volume
+ 192 0 -3.1001613 0 2.1397449 1.1596258 434.96505
+ 200 0 -2.5007873 0 -1.92419 5.8474143 434.96
+ 210 0 -2.7571181 0 -2.6183912 4.3908294 436.40494
+ 220 0 -2.8469394 0 -2.7899856 3.8274551 440.10986
+ 230 0 -2.9049319 0 -2.8826176 3.4460145 443.45437
+ 240 0 -2.9276486 0 -2.9111566 3.2520705 444.18526
+ 250 0 -2.9445729 0 -2.9354012 3.0848831 443.92809
+ 260 0 -2.9641063 0 -2.9564606 2.8101826 451.23574
+ 270 0 -2.9903407 0 -2.9832949 2.5127065 453.82669
+ 280 0 -3.0140859 0 -3.0083556 2.3384981 456.42508
+ 290 0 -3.0184171 0 -3.0127622 2.3081304 454.69284
+ 300 0 -3.0268999 0 -3.0208085 2.2262732 455.83178
+ 310 0 -3.0279478 0 -3.0218766 2.2095343 454.93707
+ 311 0 -3.0279511 0 -3.0218794 2.2095092 454.93707
+Loop time of 0.25761 on 4 procs for 119 steps with 420 atoms
+
+Minimization stats:
+ Stopping criterion = energy tolerance
+ Energy initial, next-to-last, final =
+ 2.13974493524 -3.02187658409 -3.02187944028
+ Force two-norm initial, final = 2364.71 5.58912
+ Force max component initial, final = 1047.79 1.30644
+ Final line search alpha, max atom move = 3.71246e-05 4.8501e-05
+ Iterations, force evaluations = 119 376
+
+Pair time (%) = 0.0203169 (7.8867)
+Neigh time (%) = 0.00125414 (0.486838)
+Comm time (%) = 0.108068 (41.9502)
+Outpt time (%) = 0.0182751 (7.0941)
+Other time (%) = 0.109696 (42.5822)
+
+Nlocal: 105 ave 110 max 98 min
+Histogram: 1 0 0 1 0 0 0 0 0 2
+Nghost: 96 ave 100 max 90 min
+Histogram: 1 0 0 0 1 0 0 0 0 2
+Neighs: 941.25 ave 1025 max 839 min
+Histogram: 1 0 1 0 0 0 0 0 0 2
+
+Total # of neighbors = 3765
+Ave neighs/atom = 8.96429
+Neighbor list builds = 26
+Dangerous builds = 0
+
+fix 4 all indent 1000.0 sphere 10 11.4 0 6.0
+fix_modify 4 energy yes
+minimize 1.0e-6 1.0e-6 1000 1000
+Memory usage per processor = 2.36255 Mbytes
+Step Temp E_pair E_mol TotEng Press Volume
+ 311 0 -3.0279511 0 6.9389112 2.2069729 455.45989
+ 320 0 -2.2777436 0 -1.4982915 8.0579872 455.4549
+ 330 0 -2.5894029 0 -2.4615958 6.423689 456.60369
+ 340 0 -2.721932 0 -2.6874426 5.4815336 460.86823
+ 350 0 -2.840306 0 -2.8167483 4.5352584 466.35175
+ 360 0 -2.8777332 0 -2.8546042 4.2030136 465.89752
+ 370 0 -2.9346094 0 -2.9190825 3.5036472 467.98916
+ 380 0 -2.9530714 0 -2.9366932 3.3587171 468.16677
+ 390 0 -2.9623386 0 -2.9455153 3.2827574 468.16677
+ 400 0 -2.9695202 0 -2.9530478 3.2196447 469.09638
+ 410 0 -2.9852569 0 -2.9686584 3.0770278 470.62895
+ 420 0 -2.9953623 0 -2.9793025 2.9909952 470.8922
+ 430 0 -2.9975757 0 -2.9809236 2.9604675 471.57978
+ 436 0 -2.9985868 0 -2.9813144 2.9474782 471.23734
+Loop time of 0.289543 on 4 procs for 125 steps with 420 atoms
+
+Minimization stats:
+ Stopping criterion = energy tolerance
+ Energy initial, next-to-last, final =
+ 6.93891120218 -2.98131311316 -2.981314398
+ Force two-norm initial, final = 3550.67 6.45366
+ Force max component initial, final = 1419.72 1.884
+ Final line search alpha, max atom move = 1.2714e-05 2.39531e-05
+ Iterations, force evaluations = 125 434
+
+Pair time (%) = 0.0238197 (8.22666)
+Neigh time (%) = 0.00136173 (0.470303)
+Comm time (%) = 0.125435 (43.3219)
+Outpt time (%) = 0.0180767 (6.24318)
+Other time (%) = 0.120849 (41.738)
+
+Nlocal: 105 ave 121 max 88 min
+Histogram: 1 1 0 0 0 0 0 0 0 2
+Nghost: 95.5 ave 104 max 86 min
+Histogram: 1 0 1 0 0 0 0 0 1 1
+Neighs: 966.5 ave 1191 max 735 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+
+Total # of neighbors = 3866
+Ave neighs/atom = 9.20476
+Neighbor list builds = 28
+Dangerous builds = 0
+
+fix 4 all indent 1000.0 sphere 10 11.2 0 6.0
+fix_modify 4 energy yes
+minimize 1.0e-6 1.0e-6 1000 1000
+Memory usage per processor = 2.36293 Mbytes
+Step Temp E_pair E_mol TotEng Press Volume
+ 436 0 -2.9985868 0 -2.4239206 2.9478011 471.18571
+ 440 0 -2.8166144 0 -2.7382486 4.3967122 471.19197
+ 450 0 -2.8764026 0 -2.8310192 4.0942123 471.21606
+ 460 0 -2.8805925 0 -2.8478712 4.0748546 472.00217
+ 470 0 -2.8864852 0 -2.8605778 4.0312192 472.67989
+ 480 0 -2.8898248 0 -2.8678631 3.9542855 475.03785
+ 490 0 -2.893791 0 -2.8710437 3.8965844 474.2549
+ 500 0 -2.8955486 0 -2.8767179 3.803347 477.13514
+ 510 0 -2.8970704 0 -2.8807102 3.7328017 478.68259
+ 520 0 -2.9005241 0 -2.884383 3.6654603 478.68259
+ 530 0 -2.9058489 0 -2.8923006 3.5085931 480.92479
+ 540 0 -2.910759 0 -2.8955936 3.3712074 484.42745
+ 550 0 -2.9164927 0 -2.9013938 3.3385686 482.53381
+ 560 0 -2.9516699 0 -2.9366584 2.9939337 486.68956
+ 570 0 -2.9994108 0 -2.9879038 2.5947902 492.89309
+ 580 0 -3.0095975 0 -2.9989197 2.5157328 493.76136
+ 590 0 -3.0194304 0 -3.0080499 2.3401785 495.56145
+ 600 0 -3.0211052 0 -3.0098256 2.3243561 495.56145
+ 610 0 -3.0325078 0 -3.0223848 2.1752451 495.48473
+ 620 0 -3.035681 0 -3.025198 2.1414912 495.33905
+ 630 0 -3.0370734 0 -3.0266573 2.104713 496.55651
+ 640 0 -3.0374264 0 -3.0271748 2.1054757 495.93844
+ 643 0 -3.0374266 0 -3.027195 2.1055236 495.93844
+Loop time of 0.57116 on 4 procs for 207 steps with 420 atoms
+
+Minimization stats:
+ Stopping criterion = energy tolerance
+ Energy initial, next-to-last, final =
+ -2.42392055478 -3.02719421293 -3.02719500834
+ Force two-norm initial, final = 509.654 2.21767
+ Force max component initial, final = 213.307 0.721585
+ Final line search alpha, max atom move = 6.72413e-05 4.85203e-05
+ Iterations, force evaluations = 207 910
+
+Pair time (%) = 0.0498471 (8.72733)
+Neigh time (%) = 0.00203168 (0.355712)
+Comm time (%) = 0.254625 (44.5803)
+Outpt time (%) = 0.0316057 (5.53359)
+Other time (%) = 0.233051 (40.803)
+
+Nlocal: 105 ave 123 max 88 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+Nghost: 99 ave 107 max 90 min
+Histogram: 1 1 0 0 0 0 0 0 0 2
+Neighs: 934.75 ave 1156 max 712 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+
+Total # of neighbors = 3739
+Ave neighs/atom = 8.90238
+Neighbor list builds = 42
+Dangerous builds = 0
+
+fix 4 all indent 1000.0 sphere 10 11.0 0 6.0
+fix_modify 4 energy yes
+minimize 1.0e-6 1.0e-6 1000 1000
+Memory usage per processor = 2.36309 Mbytes
+Step Temp E_pair E_mol TotEng Press Volume
+ 643 0 -3.0374266 0 -2.460799 2.1045374 496.17084
+ 650 0 -2.9185333 0 -2.8659901 3.1963665 496.16373
+ 660 0 -2.9409566 0 -2.9037554 3.0951938 496.34856
+ 670 0 -2.941145 0 -2.9159259 3.1327325 496.53636
+ 680 0 -2.9427263 0 -2.9183455 3.1295139 496.33168
+ 681 0 -2.9427264 0 -2.9183458 3.1295136 496.33168
+Loop time of 0.109531 on 4 procs for 38 steps with 420 atoms
+
+Minimization stats:
+ Stopping criterion = energy tolerance
+ Energy initial, next-to-last, final =
+ -2.46079895643 -2.9183454976 -2.91834578686
+ Force two-norm initial, final = 513.774 9.82806
+ Force max component initial, final = 247.058 2.42683
+ Final line search alpha, max atom move = 1.25538e-06 3.04659e-06
+ Iterations, force evaluations = 38 173
+
+Pair time (%) = 0.00946778 (8.64389)
+Neigh time (%) = 0.000327587 (0.29908)
+Comm time (%) = 0.0487782 (44.5335)
+Outpt time (%) = 0.00580919 (5.30367)
+Other time (%) = 0.0451487 (41.2199)
+
+Nlocal: 105 ave 125 max 86 min
+Histogram: 2 0 0 0 0 0 0 0 1 1
+Nghost: 98.5 ave 107 max 88 min
+Histogram: 1 0 1 0 0 0 0 0 0 2
+Neighs: 966 ave 1210 max 717 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+
+Total # of neighbors = 3864
+Ave neighs/atom = 9.2
+Neighbor list builds = 7
+Dangerous builds = 0
diff --git a/examples/indent/log.indent.min.9Jan09.linux.1 b/examples/indent/log.indent.min.9Jan09.linux.1
deleted file mode 100644
index 093787639b..0000000000
--- a/examples/indent/log.indent.min.9Jan09.linux.1
+++ /dev/null
@@ -1,55 +0,0 @@
-LAMMPS (9 Jan 2009)
-# 2d indenter simulation with minimization instead of dynamics
-
-dimension 2
-boundary p s p
-
-atom_style atomic
-neighbor 0.3 bin
-neigh_modify delay 5
-
-# create geometry
-
-lattice hex 0.9
-Lattice spacing in x,y,z = 1.1327 1.96189 1.1327
-region box block 0 20 0 10 -0.25 0.25
-create_box 2 box
-Created orthogonal box = (0 0 -0.283174) to (22.6539 19.6189 0.283174)
- 1 by 1 by 1 processor grid
-create_atoms 1 box
-Created 420 atoms
-
-mass * 1.0
-
-# LJ potentials
-
-pair_style lj/cut 2.5
-pair_coeff * * 1.0 1.0 2.5
-
-# define groups
-
-region 1 block INF INF INF 1.25 INF INF
-group lower region 1
-60 atoms in group lower
-group mobile subtract all lower
-360 atoms in group mobile
-set group lower type 2
- 60 settings made for type
-
-# initial velocities
-
-fix 2 lower setforce 0.0 0.0 0.0
-
-# indenter
-
-fix 5 all enforce2d
-
-# minimize with indenter
-
-thermo 10
-
-dump 1 all atom 10 dump.indent
-dump_modify 1 scale no
-
-minimize 1.0e-6 1000 1000
-ERROR: Illegal minimize command
diff --git a/examples/indent/log.indent.min.9Jan09.linux.4 b/examples/indent/log.indent.min.9Jan09.linux.4
deleted file mode 100644
index 8cc4a12c41..0000000000
--- a/examples/indent/log.indent.min.9Jan09.linux.4
+++ /dev/null
@@ -1,55 +0,0 @@
-LAMMPS (9 Jan 2009)
-# 2d indenter simulation with minimization instead of dynamics
-
-dimension 2
-boundary p s p
-
-atom_style atomic
-neighbor 0.3 bin
-neigh_modify delay 5
-
-# create geometry
-
-lattice hex 0.9
-Lattice spacing in x,y,z = 1.1327 1.96189 1.1327
-region box block 0 20 0 10 -0.25 0.25
-create_box 2 box
-Created orthogonal box = (0 0 -0.283174) to (22.6539 19.6189 0.283174)
- 2 by 2 by 1 processor grid
-create_atoms 1 box
-Created 420 atoms
-
-mass * 1.0
-
-# LJ potentials
-
-pair_style lj/cut 2.5
-pair_coeff * * 1.0 1.0 2.5
-
-# define groups
-
-region 1 block INF INF INF 1.25 INF INF
-group lower region 1
-60 atoms in group lower
-group mobile subtract all lower
-360 atoms in group mobile
-set group lower type 2
- 60 settings made for type
-
-# initial velocities
-
-fix 2 lower setforce 0.0 0.0 0.0
-
-# indenter
-
-fix 5 all enforce2d
-
-# minimize with indenter
-
-thermo 10
-
-dump 1 all atom 10 dump.indent
-dump_modify 1 scale no
-
-minimize 1.0e-6 1000 1000
-ERROR: Illegal minimize command
diff --git a/examples/meam/log.meam.9Jan09.linux.1 b/examples/meam/log.meam.7Jul09.linux.1
similarity index 86%
rename from examples/meam/log.meam.9Jan09.linux.1
rename to examples/meam/log.meam.7Jul09.linux.1
index 24539aa4d2..3af797a73f 100644
--- a/examples/meam/log.meam.9Jan09.linux.1
+++ b/examples/meam/log.meam.7Jul09.linux.1
@@ -1,4 +1,4 @@
-LAMMPS (9 Jan 2009)
+LAMMPS (7 Jul 2009)
# Test of MEAM potential for SiC system
units metal
@@ -37,13 +37,13 @@ Step Temp E_pair E_mol TotEng Press
80 2111.2748 -671.75001 0 -637.09124 -100964.78
90 2087.3167 -671.34241 0 -637.07694 -95316.087
100 1990.2171 -669.74712 0 -637.07564 -97755.737
-Loop time of 0.128097 on 1 procs for 100 steps with 128 atoms
+Loop time of 0.127235 on 1 procs for 100 steps with 128 atoms
-Pair time (%) = 0.1211 (94.538)
-Neigh time (%) = 0.00314951 (2.45869)
-Comm time (%) = 0.00083971 (0.655527)
-Outpt time (%) = 0.00229883 (1.7946)
-Other time (%) = 0.00070858 (0.553159)
+Pair time (%) = 0.12008 (94.3768)
+Neigh time (%) = 0.00324059 (2.54693)
+Comm time (%) = 0.000875473 (0.688076)
+Outpt time (%) = 0.00230289 (1.80995)
+Other time (%) = 0.00073576 (0.578269)
Nlocal: 128 ave 128 max 128 min
Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/meam/log.meam.9Jan09.linux.4 b/examples/meam/log.meam.7Jul09.linux.4
similarity index 85%
rename from examples/meam/log.meam.9Jan09.linux.4
rename to examples/meam/log.meam.7Jul09.linux.4
index 21e695925e..3709bf4850 100644
--- a/examples/meam/log.meam.9Jan09.linux.4
+++ b/examples/meam/log.meam.7Jul09.linux.4
@@ -1,4 +1,4 @@
-LAMMPS (9 Jan 2009)
+LAMMPS (7 Jul 2009)
# Test of MEAM potential for SiC system
units metal
@@ -37,13 +37,13 @@ Step Temp E_pair E_mol TotEng Press
80 2111.2748 -671.75001 0 -637.09124 -100964.78
90 2087.3167 -671.34241 0 -637.07694 -95316.087
100 1990.2171 -669.74712 0 -637.07564 -97755.737
-Loop time of 0.151693 on 4 procs for 100 steps with 128 atoms
+Loop time of 0.137805 on 4 procs for 100 steps with 128 atoms
-Pair time (%) = 0.101719 (67.0561)
-Neigh time (%) = 0.00101835 (0.671322)
-Comm time (%) = 0.03768 (24.8397)
-Outpt time (%) = 0.00980991 (6.46697)
-Other time (%) = 0.0014652 (0.965902)
+Pair time (%) = 0.0930883 (67.5506)
+Neigh time (%) = 0.000941992 (0.683567)
+Comm time (%) = 0.0337344 (24.4797)
+Outpt time (%) = 0.00876385 (6.35959)
+Other time (%) = 0.00127679 (0.926518)
Nlocal: 32 ave 35 max 29 min
Histogram: 1 0 0 1 0 0 1 0 0 1
diff --git a/examples/meam/log.meam.shear.9Jan09.linux.1 b/examples/meam/log.meam.shear.7Jul09.linux.1
similarity index 91%
rename from examples/meam/log.meam.shear.9Jan09.linux.1
rename to examples/meam/log.meam.shear.7Jul09.linux.1
index 0bed01882e..568798ac43 100644
--- a/examples/meam/log.meam.shear.9Jan09.linux.1
+++ b/examples/meam/log.meam.shear.7Jul09.linux.1
@@ -1,4 +1,4 @@
-LAMMPS (9 Jan 2009)
+LAMMPS (7 Jul 2009)
# 3d metal shear simulation
units metal
@@ -70,13 +70,13 @@ Step Temp E_pair E_mol TotEng Press Volume
50 300 -8149.7654 0 -8096.1353 10637.302 19676.681
75 304.80657 -8163.4557 0 -8108.9665 7048.2094 19752.029
100 300 -8173.6884 0 -8120.0584 5954.839 19878.848
-Loop time of 2.47236 on 1 procs for 100 steps with 1912 atoms
+Loop time of 2.46315 on 1 procs for 100 steps with 1912 atoms
-Pair time (%) = 2.43871 (98.6388)
-Neigh time (%) = 0.0216179 (0.874382)
-Comm time (%) = 0.00265622 (0.107437)
-Outpt time (%) = 0.000174284 (0.00704929)
-Other time (%) = 0.00920439 (0.372291)
+Pair time (%) = 2.42913 (98.6188)
+Neigh time (%) = 0.0219939 (0.892917)
+Comm time (%) = 0.00260162 (0.105622)
+Outpt time (%) = 0.00023222 (0.00942776)
+Other time (%) = 0.00919366 (0.373248)
Nlocal: 1912 ave 1912 max 1912 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -140,13 +140,13 @@ Step Temp E_pair E_mol TotEng Press Volume
2800 300 -8039.9073 0 -8004.1669 8048.8501 22956.277
2900 300 -8039.6401 0 -8003.8996 7057.3819 23069.849
3000 300 -8038.195 0 -8002.4546 3400.007 23199.297
-Loop time of 78.2034 on 1 procs for 3000 steps with 1912 atoms
+Loop time of 77.7739 on 1 procs for 3000 steps with 1912 atoms
-Pair time (%) = 76.8213 (98.2327)
-Neigh time (%) = 0.932473 (1.19237)
-Comm time (%) = 0.0822167 (0.105132)
-Outpt time (%) = 0.0906973 (0.115976)
-Other time (%) = 0.276702 (0.353824)
+Pair time (%) = 76.3842 (98.2131)
+Neigh time (%) = 0.941925 (1.21111)
+Comm time (%) = 0.0802224 (0.103148)
+Outpt time (%) = 0.0902367 (0.116024)
+Other time (%) = 0.277363 (0.356627)
Nlocal: 1912 ave 1912 max 1912 min
Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/meam/log.meam.shear.9Jan09.linux.4 b/examples/meam/log.meam.shear.7Jul09.linux.4
similarity index 91%
rename from examples/meam/log.meam.shear.9Jan09.linux.4
rename to examples/meam/log.meam.shear.7Jul09.linux.4
index f9eff8e4c4..e3933d7f09 100644
--- a/examples/meam/log.meam.shear.9Jan09.linux.4
+++ b/examples/meam/log.meam.shear.7Jul09.linux.4
@@ -1,4 +1,4 @@
-LAMMPS (9 Jan 2009)
+LAMMPS (7 Jul 2009)
# 3d metal shear simulation
units metal
@@ -70,13 +70,13 @@ Step Temp E_pair E_mol TotEng Press Volume
50 300 -8152.0635 0 -8098.4335 10060.658 19678.279
75 308.13652 -8164.4552 0 -8109.3706 6520.8872 19773.8
100 300 -8178.2806 0 -8124.6506 4001.6051 19951.128
-Loop time of 0.734527 on 4 procs for 100 steps with 1912 atoms
+Loop time of 0.745548 on 4 procs for 100 steps with 1912 atoms
-Pair time (%) = 0.680507 (92.6457)
-Neigh time (%) = 0.00553721 (0.753847)
-Comm time (%) = 0.0373332 (5.08262)
-Outpt time (%) = 0.00154328 (0.210106)
-Other time (%) = 0.00960594 (1.30777)
+Pair time (%) = 0.695754 (93.3211)
+Neigh time (%) = 0.00569916 (0.764425)
+Comm time (%) = 0.0341871 (4.5855)
+Outpt time (%) = 0.00122154 (0.163844)
+Other time (%) = 0.00868666 (1.16514)
Nlocal: 478 ave 486 max 469 min
Histogram: 1 0 1 0 0 0 0 0 1 1
@@ -140,13 +140,13 @@ Step Temp E_pair E_mol TotEng Press Volume
2800 300 -8036.0227 0 -8000.2823 686.67133 22953.834
2900 300 -8033.2512 0 -7997.5108 76.040969 23067.406
3000 300 -8032.7731 0 -7997.0327 -170.54788 23202.96
-Loop time of 23.4653 on 4 procs for 3000 steps with 1912 atoms
+Loop time of 23.6418 on 4 procs for 3000 steps with 1912 atoms
-Pair time (%) = 21.6185 (92.1295)
-Neigh time (%) = 0.239488 (1.0206)
-Comm time (%) = 1.21423 (5.17458)
-Outpt time (%) = 0.120244 (0.512431)
-Other time (%) = 0.272872 (1.16287)
+Pair time (%) = 21.9127 (92.6862)
+Neigh time (%) = 0.243126 (1.02837)
+Comm time (%) = 1.11243 (4.70534)
+Outpt time (%) = 0.118819 (0.50258)
+Other time (%) = 0.254729 (1.07745)
Nlocal: 478 ave 516 max 442 min
Histogram: 2 0 0 0 0 0 0 0 1 1
diff --git a/examples/melt/log.melt.9Jan09.linux.1 b/examples/melt/log.melt.7Jul09.linux.1
similarity index 83%
rename from examples/melt/log.melt.9Jan09.linux.1
rename to examples/melt/log.melt.7Jul09.linux.1
index d4733b2c2b..a209f17813 100644
--- a/examples/melt/log.melt.9Jan09.linux.1
+++ b/examples/melt/log.melt.7Jul09.linux.1
@@ -1,4 +1,4 @@
-LAMMPS (9 Jan 2009)
+LAMMPS (7 Jul 2009)
# 3d Lennard-Jones melt
units lj
@@ -36,13 +36,13 @@ Step Temp E_pair E_mol TotEng Press
150 1.6324555 -4.7286791 0 -2.280608 5.9589514
200 1.6630725 -4.7750988 0 -2.2811136 5.7364886
250 1.6275257 -4.7224992 0 -2.281821 5.9567365
-Loop time of 1.26399 on 1 procs for 250 steps with 4000 atoms
+Loop time of 1.26535 on 1 procs for 250 steps with 4000 atoms
-Pair time (%) = 1.06591 (84.3285)
-Neigh time (%) = 0.115021 (9.09978)
-Comm time (%) = 0.0208371 (1.64851)
-Outpt time (%) = 0.0314393 (2.4873)
-Other time (%) = 0.0307903 (2.43595)
+Pair time (%) = 1.06667 (84.2988)
+Neigh time (%) = 0.115899 (9.15944)
+Comm time (%) = 0.0208733 (1.64961)
+Outpt time (%) = 0.030946 (2.44566)
+Other time (%) = 0.030956 (2.44645)
Nlocal: 4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/melt/log.melt.9Jan09.linux.4 b/examples/melt/log.melt.7Jul09.linux.4
similarity index 83%
rename from examples/melt/log.melt.9Jan09.linux.4
rename to examples/melt/log.melt.7Jul09.linux.4
index fd7a5715e3..653916d9dd 100644
--- a/examples/melt/log.melt.9Jan09.linux.4
+++ b/examples/melt/log.melt.7Jul09.linux.4
@@ -1,4 +1,4 @@
-LAMMPS (9 Jan 2009)
+LAMMPS (7 Jul 2009)
# 3d Lennard-Jones melt
units lj
@@ -36,13 +36,13 @@ Step Temp E_pair E_mol TotEng Press
150 1.6596605 -4.7699432 0 -2.2810749 5.7830138
200 1.6371874 -4.7365462 0 -2.2813789 5.9246674
250 1.6323462 -4.7292021 0 -2.2812949 5.9762238
-Loop time of 0.528738 on 4 procs for 250 steps with 4000 atoms
+Loop time of 0.513801 on 4 procs for 250 steps with 4000 atoms
-Pair time (%) = 0.273858 (51.7947)
-Neigh time (%) = 0.0298688 (5.64908)
-Comm time (%) = 0.176623 (33.4046)
-Outpt time (%) = 0.0376115 (7.11346)
-Other time (%) = 0.0107763 (2.03813)
+Pair time (%) = 0.274517 (53.4287)
+Neigh time (%) = 0.0297618 (5.79247)
+Comm time (%) = 0.161471 (31.4267)
+Outpt time (%) = 0.0367872 (7.15982)
+Other time (%) = 0.011264 (2.19229)
Nlocal: 1000 ave 1010 max 982 min
Histogram: 1 0 0 0 0 0 1 0 0 2
diff --git a/examples/micelle/log.micelle.9Jan09.linux.1 b/examples/micelle/log.micelle.7Jul09.linux.1
similarity index 93%
rename from examples/micelle/log.micelle.9Jan09.linux.1
rename to examples/micelle/log.micelle.7Jul09.linux.1
index 86fd0b0a7a..a2ff750aff 100644
--- a/examples/micelle/log.micelle.9Jan09.linux.1
+++ b/examples/micelle/log.micelle.7Jul09.linux.1
@@ -1,4 +1,4 @@
-LAMMPS (9 Jan 2009)
+LAMMPS (7 Jul 2009)
# 2d micelle simulation
dimension 2
@@ -61,14 +61,14 @@ Step Temp E_pair E_mol TotEng Press
900 0.45 0.47785593 0.10150857 1.0289895 5.7765975
950 0.49590559 0.46050477 0.096404887 1.052402 5.8649245
1000 0.45 0.47691182 0.08808163 1.0146185 6.0177568
-Loop time of 0.302833 on 1 procs for 1000 steps with 1200 atoms
+Loop time of 0.297276 on 1 procs for 1000 steps with 1200 atoms
-Pair time (%) = 0.204313 (67.4672)
-Bond time (%) = 0.0202148 (6.67523)
-Neigh time (%) = 0.0272338 (8.99302)
-Comm time (%) = 0.00609612 (2.01303)
-Outpt time (%) = 0.000386715 (0.127699)
-Other time (%) = 0.0445886 (14.7238)
+Pair time (%) = 0.201298 (67.7143)
+Bond time (%) = 0.0200503 (6.74467)
+Neigh time (%) = 0.0270455 (9.09777)
+Comm time (%) = 0.00604391 (2.0331)
+Outpt time (%) = 0.000415564 (0.13979)
+Other time (%) = 0.0424223 (14.2703)
Nlocal: 1200 ave 1200 max 1200 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -177,14 +177,14 @@ Step Temp E_pair E_mol TotEng Press
58000 0.46008975 -2.1189366 0.059119033 -1.6001112 0.6781833
59000 0.45675715 -2.1231353 0.061231406 -1.6055274 0.62271773
60000 0.45937135 -2.1293456 0.068515696 -1.6018413 0.52284735
-Loop time of 25.4408 on 1 procs for 60000 steps with 1200 atoms
+Loop time of 25.3105 on 1 procs for 60000 steps with 1200 atoms
-Pair time (%) = 17.8166 (70.0317)
-Bond time (%) = 1.20161 (4.72316)
-Neigh time (%) = 3.07406 (12.0832)
-Comm time (%) = 0.558109 (2.19376)
-Outpt time (%) = 0.221009 (0.868722)
-Other time (%) = 2.56937 (10.0994)
+Pair time (%) = 17.6685 (69.8071)
+Bond time (%) = 1.20922 (4.77754)
+Neigh time (%) = 3.06453 (12.1077)
+Comm time (%) = 0.563715 (2.2272)
+Outpt time (%) = 0.221933 (0.876844)
+Other time (%) = 2.58258 (10.2036)
Nlocal: 1200 ave 1200 max 1200 min
Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/micelle/log.micelle.9Jan09.linux.4 b/examples/micelle/log.micelle.7Jul09.linux.4
similarity index 93%
rename from examples/micelle/log.micelle.9Jan09.linux.4
rename to examples/micelle/log.micelle.7Jul09.linux.4
index fca3a26d25..b32f58d89c 100644
--- a/examples/micelle/log.micelle.9Jan09.linux.4
+++ b/examples/micelle/log.micelle.7Jul09.linux.4
@@ -1,4 +1,4 @@
-LAMMPS (9 Jan 2009)
+LAMMPS (7 Jul 2009)
# 2d micelle simulation
dimension 2
@@ -61,14 +61,14 @@ Step Temp E_pair E_mol TotEng Press
900 0.45 0.47785593 0.10150857 1.0289895 5.7765975
950 0.49590559 0.46050477 0.096404887 1.052402 5.8649245
1000 0.45 0.47691182 0.08808163 1.0146185 6.0177568
-Loop time of 0.427121 on 4 procs for 1000 steps with 1200 atoms
+Loop time of 0.466612 on 4 procs for 1000 steps with 1200 atoms
-Pair time (%) = 0.0592797 (13.8789)
-Bond time (%) = 0.00585318 (1.37038)
-Neigh time (%) = 0.0079177 (1.85374)
-Comm time (%) = 0.289092 (67.6839)
-Outpt time (%) = 0.00772536 (1.80871)
-Other time (%) = 0.0572526 (13.4043)
+Pair time (%) = 0.0573775 (12.2966)
+Bond time (%) = 0.00575542 (1.23345)
+Neigh time (%) = 0.00773978 (1.65872)
+Comm time (%) = 0.324558 (69.5563)
+Outpt time (%) = 0.00922787 (1.97763)
+Other time (%) = 0.0619534 (13.2773)
Nlocal: 300 ave 305 max 292 min
Histogram: 1 0 0 0 0 0 1 0 1 1
@@ -177,14 +177,14 @@ Step Temp E_pair E_mol TotEng Press
58000 0.44119675 -2.1123324 0.061570128 -1.6099332 0.80512516
59000 0.44879198 -2.0998451 0.052529358 -1.5988977 0.81118174
60000 0.46206126 -2.1178369 0.06448607 -1.5916746 0.63817566
-Loop time of 31.5339 on 4 procs for 60000 steps with 1200 atoms
+Loop time of 28.7051 on 4 procs for 60000 steps with 1200 atoms
-Pair time (%) = 4.97391 (15.7732)
-Bond time (%) = 0.336061 (1.06571)
-Neigh time (%) = 0.830375 (2.63328)
-Comm time (%) = 21.0203 (66.6594)
-Outpt time (%) = 0.272605 (0.864484)
-Other time (%) = 4.10066 (13.004)
+Pair time (%) = 5.05108 (17.5965)
+Bond time (%) = 0.344917 (1.20159)
+Neigh time (%) = 0.827161 (2.88159)
+Comm time (%) = 18.4397 (64.2386)
+Outpt time (%) = 0.268331 (0.934785)
+Other time (%) = 3.77385 (13.147)
Nlocal: 300 ave 304 max 288 min
Histogram: 1 0 0 0 0 0 0 0 0 3
diff --git a/examples/min/log.min.9Jan09.linux.1 b/examples/min/log.min.7Jul09.linux.1
similarity index 57%
rename from examples/min/log.min.9Jan09.linux.1
rename to examples/min/log.min.7Jul09.linux.1
index 4c02d29e5b..40990ab932 100644
--- a/examples/min/log.min.9Jan09.linux.1
+++ b/examples/min/log.min.7Jul09.linux.1
@@ -1,4 +1,4 @@
-LAMMPS (9 Jan 2009)
+LAMMPS (7 Jul 2009)
# 2d Lennard-Jones melt and subsequent energy minimization
units lj
@@ -45,13 +45,13 @@ Step Temp E_pair E_mol TotEng Press
800 3.3016845 -0.76574803 0 2.5318094 15.639063
900 3.4631643 -0.92710879 0 2.5317266 14.770503
1000 3.3142629 -0.77918518 0 2.5309349 15.655215
-Loop time of 0.347194 on 1 procs for 1000 steps with 800 atoms
+Loop time of 0.347681 on 1 procs for 1000 steps with 800 atoms
-Pair time (%) = 0.231744 (66.7477)
-Neigh time (%) = 0.0636952 (18.3457)
-Comm time (%) = 0.0082705 (2.3821)
-Outpt time (%) = 0.0125039 (3.60141)
-Other time (%) = 0.0309803 (8.92307)
+Pair time (%) = 0.231485 (66.5796)
+Neigh time (%) = 0.0640256 (18.4151)
+Comm time (%) = 0.00844383 (2.42862)
+Outpt time (%) = 0.0124822 (3.59012)
+Other time (%) = 0.0312445 (8.98655)
Nlocal: 800 ave 800 max 800 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -70,44 +70,41 @@ neigh_modify delay 0 every 1 check yes
dump_modify 1 every 25
thermo 50
minimize 1.0e-6 0.001 1000 10000
-Memory usage per processor = 2.16199 Mbytes
+Memory usage per processor = 2.39088 Mbytes
Step Temp E_pair E_mol TotEng Press
1000 3.3142629 -0.77918518 0 2.5309349 15.655215
- 1050 3.3142629 -2.8169324 0 0.49318768 1.6991832
- 1100 3.3142629 -2.861172 0 0.4489481 1.6197458
- 1150 3.3142629 -2.8697401 0 0.44037994 1.6413078
- 1200 3.3142629 -2.8763859 0 0.4337342 1.5869118
- 1250 3.3142629 -2.8934188 0 0.41670128 1.5990139
- 1300 3.3142629 -2.8965883 0 0.41353175 1.654921
- 1350 3.3142629 -2.8980407 0 0.41207941 1.6792847
- 1400 3.3142629 -2.902264 0 0.40785611 1.6884403
- 1450 3.3142629 -2.9064602 0 0.40365988 1.7024527
- 1468 3.3142629 -2.9066747 0 0.40344535 1.7059968
-Loop time of 0.758161 on 1 procs for 468 steps with 800 atoms
+ 1050 3.3142629 -2.8174407 0 0.49267933 1.6822296
+ 1100 3.3142629 -2.861848 0 0.44827203 1.6310185
+ 1150 3.3142629 -2.8703989 0 0.4397212 1.6365187
+ 1200 3.3142629 -2.8767671 0 0.433353 1.5906071
+ 1250 3.3142629 -2.8943976 0 0.41572246 1.5744935
+ 1300 3.3142629 -2.9007186 0 0.40940147 1.6309092
+ 1311 3.3142629 -2.9007796 0 0.40934051 1.632784
+Loop time of 0.452104 on 1 procs for 311 steps with 800 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
- -0.779185181879 -2.90667292007 -2.90667472402
- Force two-norm initial, final = 1916.37 0.710061
- Force max component initial, final = 301.855 0.315889
- Final line search alpha, max atom move = 0.00526935 0.00166453
- Iterations, force evaluations = 468 1861
+ -0.779185181879 -2.90077747697 -2.90077956617
+ Force two-norm initial, final = 1916.37 0.588145
+ Force max component initial, final = 301.855 0.143685
+ Final line search alpha, max atom move = 0.00336226 0.000483107
+ Iterations, force evaluations = 311 1065
-Pair time (%) = 0.649628 (85.6847)
-Neigh time (%) = 0.0291052 (3.83892)
-Comm time (%) = 0.0102394 (1.35055)
-Outpt time (%) = 0.0222235 (2.93123)
-Other time (%) = 0.0469654 (6.19464)
+Pair time (%) = 0.371798 (82.2373)
+Neigh time (%) = 0.0210452 (4.65495)
+Comm time (%) = 0.00599194 (1.32534)
+Outpt time (%) = 0.0146515 (3.24075)
+Other time (%) = 0.0386171 (8.54165)
Nlocal: 800 ave 800 max 800 min
Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost: 319 ave 319 max 319 min
+Nghost: 321 ave 321 max 321 min
Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs: 7004 ave 7004 max 7004 min
+Neighs: 7027 ave 7027 max 7027 min
Histogram: 1 0 0 0 0 0 0 0 0 0
-Total # of neighbors = 7004
-Ave neighs/atom = 8.755
-Neighbor list builds = 93
+Total # of neighbors = 7027
+Ave neighs/atom = 8.78375
+Neighbor list builds = 67
Dangerous builds = 0
diff --git a/examples/min/log.min.9Jan09.linux.4 b/examples/min/log.min.7Jul09.linux.4
similarity index 57%
rename from examples/min/log.min.9Jan09.linux.4
rename to examples/min/log.min.7Jul09.linux.4
index c3fefe2d7c..a8b021522d 100644
--- a/examples/min/log.min.9Jan09.linux.4
+++ b/examples/min/log.min.7Jul09.linux.4
@@ -1,4 +1,4 @@
-LAMMPS (9 Jan 2009)
+LAMMPS (7 Jul 2009)
# 2d Lennard-Jones melt and subsequent energy minimization
units lj
@@ -45,13 +45,13 @@ Step Temp E_pair E_mol TotEng Press
800 3.3016549 -0.7657205 0 2.5318073 15.639175
900 3.4620767 -0.92601725 0 2.5317318 14.773629
1000 3.287472 -0.75213644 0 2.5312262 15.801806
-Loop time of 0.510269 on 4 procs for 1000 steps with 800 atoms
+Loop time of 0.502709 on 4 procs for 1000 steps with 800 atoms
-Pair time (%) = 0.0683098 (13.387)
-Neigh time (%) = 0.0191985 (3.76244)
-Comm time (%) = 0.319346 (62.584)
-Outpt time (%) = 0.021825 (4.27715)
-Other time (%) = 0.081589 (15.9894)
+Pair time (%) = 0.0661516 (13.159)
+Neigh time (%) = 0.0189589 (3.77135)
+Comm time (%) = 0.319127 (63.4815)
+Outpt time (%) = 0.0204435 (4.06667)
+Other time (%) = 0.0780277 (15.5215)
Nlocal: 200 ave 202 max 198 min
Histogram: 1 0 1 0 0 0 0 1 0 1
@@ -70,41 +70,39 @@ neigh_modify delay 0 every 1 check yes
dump_modify 1 every 25
thermo 50
minimize 1.0e-6 0.001 1000 10000
-Memory usage per processor = 2.1377 Mbytes
+Memory usage per processor = 2.36658 Mbytes
Step Temp E_pair E_mol TotEng Press
1000 3.287472 -0.75213644 0 2.5312262 15.801806
- 1050 3.287472 -2.8165208 0 0.46684181 1.6792079
- 1100 3.287472 -2.8541112 0 0.42925141 1.6761282
- 1150 3.287472 -2.8666373 0 0.4167253 1.6812573
- 1200 3.287472 -2.8718121 0 0.41155051 1.6994149
- 1250 3.287472 -2.8734488 0 0.40991379 1.7128405
- 1300 3.287472 -2.877455 0 0.40590759 1.7118991
- 1326 3.287472 -2.8781184 0 0.40524418 1.710365
-Loop time of 0.732036 on 4 procs for 326 steps with 800 atoms
+ 1050 3.287472 -2.8200167 0 0.46334596 1.6521107
+ 1100 3.287472 -2.856397 0 0.42696564 1.6891734
+ 1150 3.287472 -2.8707025 0 0.41266012 1.6034818
+ 1200 3.287472 -2.8759474 0 0.40741522 1.5849679
+ 1231 3.287472 -2.8763757 0 0.40698689 1.5916795
+Loop time of 0.53279 on 4 procs for 231 steps with 800 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
- -0.752136436206 -2.87811588622 -2.8781184428
- Force two-norm initial, final = 1981.45 0.760495
- Force max component initial, final = 387.785 0.166498
- Final line search alpha, max atom move = 0.00240665 0.000400702
- Iterations, force evaluations = 326 1206
+ -0.752136436206 -2.87637373255 -2.87637573409
+ Force two-norm initial, final = 1981.45 0.83223
+ Force max component initial, final = 387.785 0.262121
+ Final line search alpha, max atom move = 0.00568957 0.00149136
+ Iterations, force evaluations = 231 852
-Pair time (%) = 0.124146 (16.959)
-Neigh time (%) = 0.00497228 (0.679239)
-Comm time (%) = 0.342775 (46.8249)
-Outpt time (%) = 0.021087 (2.88059)
-Other time (%) = 0.239055 (32.6562)
+Pair time (%) = 0.0847954 (15.9154)
+Neigh time (%) = 0.0049454 (0.928208)
+Comm time (%) = 0.244734 (45.9344)
+Outpt time (%) = 0.0135967 (2.55197)
+Other time (%) = 0.184719 (34.6701)
-Nlocal: 200 ave 204 max 197 min
-Histogram: 1 0 1 0 1 0 0 0 0 1
-Nghost: 172.25 ave 175 max 167 min
-Histogram: 1 0 0 0 0 0 0 1 1 1
-Neighs: 1760.5 ave 1791 max 1732 min
-Histogram: 1 0 1 0 0 0 1 0 0 1
+Nlocal: 200 ave 202 max 196 min
+Histogram: 1 0 0 0 0 0 1 0 0 2
+Nghost: 169.75 ave 172 max 167 min
+Histogram: 1 0 0 0 0 0 2 0 0 1
+Neighs: 1764.75 ave 1816 max 1728 min
+Histogram: 2 0 0 0 0 0 1 0 0 1
-Total # of neighbors = 7042
-Ave neighs/atom = 8.8025
+Total # of neighbors = 7059
+Ave neighs/atom = 8.82375
Neighbor list builds = 54
Dangerous builds = 0
diff --git a/examples/nemd/log.nemd.9Jan09.linux.1 b/examples/nemd/log.nemd.7Jul09.linux.1
similarity index 95%
rename from examples/nemd/log.nemd.9Jan09.linux.1
rename to examples/nemd/log.nemd.7Jul09.linux.1
index c1d38e7b0e..9c154c6644 100644
--- a/examples/nemd/log.nemd.9Jan09.linux.1
+++ b/examples/nemd/log.nemd.7Jul09.linux.1
@@ -1,4 +1,4 @@
-LAMMPS (9 Jan 2009)
+LAMMPS (7 Jul 2009)
# 2d NEMD simulation
units lj
@@ -88,13 +88,13 @@ Step Temp E_pair E_mol TotEng Press Volume
48000 1.0444714 0.24354858 0 1.281492 5.167352 189.52855
49000 1.0009963 0.28263617 0 1.2773762 6.3125521 189.52855
50000 1.0897606 0.2494605 0 1.3324101 6.4210283 189.52855
-Loop time of 1.63353 on 1 procs for 50000 steps with 160 atoms
+Loop time of 1.66824 on 1 procs for 50000 steps with 160 atoms
-Pair time (%) = 0.317105 (19.4123)
-Neigh time (%) = 0.185803 (11.3743)
-Comm time (%) = 0.103937 (6.36274)
-Outpt time (%) = 0.0301955 (1.84848)
-Other time (%) = 0.996487 (61.0022)
+Pair time (%) = 0.332488 (19.9305)
+Neigh time (%) = 0.190315 (11.4081)
+Comm time (%) = 0.0995145 (5.96525)
+Outpt time (%) = 0.030127 (1.80592)
+Other time (%) = 1.01579 (60.8902)
Nlocal: 160 ave 160 max 160 min
Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/nemd/log.nemd.9Jan09.linux.4 b/examples/nemd/log.nemd.7Jul09.linux.4
similarity index 95%
rename from examples/nemd/log.nemd.9Jan09.linux.4
rename to examples/nemd/log.nemd.7Jul09.linux.4
index ebb594cd5a..c6a822d384 100644
--- a/examples/nemd/log.nemd.9Jan09.linux.4
+++ b/examples/nemd/log.nemd.7Jul09.linux.4
@@ -1,4 +1,4 @@
-LAMMPS (9 Jan 2009)
+LAMMPS (7 Jul 2009)
# 2d NEMD simulation
units lj
@@ -88,13 +88,13 @@ Step Temp E_pair E_mol TotEng Press Volume
48000 1.0089185 0.2711447 0 1.2737574 6.3042831 189.52855
49000 1.0584424 0.28195041 0 1.3337776 6.5027698 189.52855
50000 1.0404332 0.28577101 0 1.3197015 6.2419453 189.52855
-Loop time of 21.0123 on 4 procs for 50000 steps with 160 atoms
+Loop time of 20.5387 on 4 procs for 50000 steps with 160 atoms
-Pair time (%) = 0.123089 (0.585793)
-Neigh time (%) = 0.068876 (0.327788)
-Comm time (%) = 13.8892 (66.1)
-Outpt time (%) = 0.0708349 (0.337111)
-Other time (%) = 6.86039 (32.6493)
+Pair time (%) = 0.128073 (0.623569)
+Neigh time (%) = 0.0713443 (0.347365)
+Comm time (%) = 13.5524 (65.9848)
+Outpt time (%) = 0.0713268 (0.34728)
+Other time (%) = 6.71553 (32.697)
Nlocal: 40 ave 41 max 39 min
Histogram: 2 0 0 0 0 0 0 0 0 2
diff --git a/examples/obstacle/log.obstacle.9Jan09.linux.1 b/examples/obstacle/log.obstacle.7Jul09.linux.1
similarity index 94%
rename from examples/obstacle/log.obstacle.9Jan09.linux.1
rename to examples/obstacle/log.obstacle.7Jul09.linux.1
index 9b834243c4..d93b8ce3cf 100644
--- a/examples/obstacle/log.obstacle.9Jan09.linux.1
+++ b/examples/obstacle/log.obstacle.7Jul09.linux.1
@@ -1,4 +1,4 @@
-LAMMPS (9 Jan 2009)
+LAMMPS (7 Jul 2009)
# 2d LJ obstacle flow
dimension 2
@@ -113,13 +113,13 @@ Step Temp E_pair E_mol TotEng Press Volume
23000 1 -0.36252176 0 0.32408422 0.98605146 1457.477
24000 1 -0.38519815 0 0.30140784 1.0132503 1466.8342
25000 1 -0.38889832 0 0.29770766 0.99272161 1462.2441
-Loop time of 3.06261 on 1 procs for 25000 steps with 769 atoms
+Loop time of 3.10203 on 1 procs for 25000 steps with 769 atoms
-Pair time (%) = 0.855637 (27.9382)
-Neigh time (%) = 0.193352 (6.31331)
-Comm time (%) = 0.0499125 (1.62974)
-Outpt time (%) = 0.298109 (9.73383)
-Other time (%) = 1.6656 (54.3849)
+Pair time (%) = 0.8701 (28.0494)
+Neigh time (%) = 0.199963 (6.44621)
+Comm time (%) = 0.0503469 (1.62303)
+Outpt time (%) = 0.296119 (9.54599)
+Other time (%) = 1.6855 (54.3354)
Nlocal: 769 ave 769 max 769 min
Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/obstacle/log.obstacle.9Jan09.linux.4 b/examples/obstacle/log.obstacle.7Jul09.linux.4
similarity index 94%
rename from examples/obstacle/log.obstacle.9Jan09.linux.4
rename to examples/obstacle/log.obstacle.7Jul09.linux.4
index d7faf02a02..723bec64d7 100644
--- a/examples/obstacle/log.obstacle.9Jan09.linux.4
+++ b/examples/obstacle/log.obstacle.7Jul09.linux.4
@@ -1,4 +1,4 @@
-LAMMPS (9 Jan 2009)
+LAMMPS (7 Jul 2009)
# 2d LJ obstacle flow
dimension 2
@@ -113,13 +113,13 @@ Step Temp E_pair E_mol TotEng Press Volume
23000 1 -0.37098283 0 0.31562315 0.98141206 1460.3666
24000 1 -0.37160721 0 0.31499877 0.98831948 1462.133
25000 1 -0.39191532 0 0.29469067 1.0326092 1457.8187
-Loop time of 8.12032 on 4 procs for 25000 steps with 769 atoms
+Loop time of 8.08862 on 4 procs for 25000 steps with 769 atoms
-Pair time (%) = 0.274675 (3.38257)
-Neigh time (%) = 0.0618342 (0.761475)
-Comm time (%) = 3.66549 (45.1397)
-Outpt time (%) = 0.321093 (3.95419)
-Other time (%) = 3.79723 (46.7621)
+Pair time (%) = 0.273889 (3.3861)
+Neigh time (%) = 0.0620313 (0.766896)
+Comm time (%) = 3.63789 (44.9754)
+Outpt time (%) = 0.321601 (3.97597)
+Other time (%) = 3.79321 (46.8957)
Nlocal: 192.25 ave 235 max 157 min
Histogram: 1 1 0 0 0 0 1 0 0 1
diff --git a/examples/peptide/log.peptide.9Jan09.linux.1 b/examples/peptide/log.peptide.7Jul09.linux.1
similarity index 85%
rename from examples/peptide/log.peptide.9Jan09.linux.1
rename to examples/peptide/log.peptide.7Jul09.linux.1
index 4ee7052a79..92958b53b7 100644
--- a/examples/peptide/log.peptide.9Jan09.linux.1
+++ b/examples/peptide/log.peptide.7Jul09.linux.1
@@ -1,4 +1,4 @@
-LAMMPS (9 Jan 2009)
+LAMMPS (7 Jul 2009)
# Solvated 5-mer peptide
units real
@@ -71,7 +71,7 @@ TotEng = -5237.4580 KinEng = 1134.9186 Temp = 282.1005
PotEng = -6372.3765 E_bond = 16.5572 E_angle = 36.3726
E_dihed = 15.5190 E_impro = 1.9426 E_vdwl = 692.8945
E_coul = 26771.8055 E_long = -33907.4679 Press = -845.4767
----------------- Step 50 ----- CPU = 1.9242 (sec) ----------------
+---------------- Step 50 ----- CPU = 1.9084 (sec) ----------------
TotEng = -5247.5482 KinEng = 1132.4030 Temp = 281.4752
PotEng = -6379.9512 E_bond = 12.2118 E_angle = 31.7365
E_dihed = 18.8145 E_impro = 2.3612 E_vdwl = 658.1773
@@ -85,12 +85,12 @@ SHAKE stats (type/ave/delta) on step 100
14 0.96 0
18 0.957201 5.38003e-06
31 104.52 0.000502302
----------------- Step 100 ----- CPU = 3.8485 (sec) ----------------
+---------------- Step 100 ----- CPU = 3.8132 (sec) ----------------
TotEng = -5257.9998 KinEng = 1078.0523 Temp = 267.9656
PotEng = -6336.0521 E_bond = 14.4828 E_angle = 43.4429
E_dihed = 15.2569 E_impro = 2.3160 E_vdwl = 708.3270
E_coul = 26786.2252 E_long = -33906.1028 Press = -648.6625
----------------- Step 150 ----- CPU = 5.8168 (sec) ----------------
+---------------- Step 150 ----- CPU = 5.7645 (sec) ----------------
TotEng = -5287.2845 KinEng = 1098.6038 Temp = 273.0740
PotEng = -6385.8884 E_bond = 17.4924 E_angle = 32.8594
E_dihed = 15.1624 E_impro = 1.6522 E_vdwl = 736.9699
@@ -104,12 +104,12 @@ SHAKE stats (type/ave/delta) on step 200
14 0.96 0
18 0.957201 3.59691e-06
31 104.52 0.000388135
----------------- Step 200 ----- CPU = 7.6942 (sec) ----------------
+---------------- Step 200 ----- CPU = 7.6254 (sec) ----------------
TotEng = -5308.4506 KinEng = 1100.5139 Temp = 273.5487
PotEng = -6408.9645 E_bond = 18.2714 E_angle = 33.3035
E_dihed = 16.8154 E_impro = 2.6052 E_vdwl = 686.3197
E_coul = 26735.6532 E_long = -33901.9330 Press = -1470.4759
----------------- Step 250 ----- CPU = 9.6626 (sec) ----------------
+---------------- Step 250 ----- CPU = 9.5790 (sec) ----------------
TotEng = -5294.1810 KinEng = 1071.1657 Temp = 266.2538
PotEng = -6365.3468 E_bond = 14.2024 E_angle = 39.1969
E_dihed = 19.4546 E_impro = 3.1388 E_vdwl = 753.6297
@@ -123,23 +123,23 @@ SHAKE stats (type/ave/delta) on step 300
14 0.96 0
18 0.957202 7.62681e-06
31 104.52 0.000805945
----------------- Step 300 ----- CPU = 11.6290 (sec) ----------------
+---------------- Step 300 ----- CPU = 11.5293 (sec) ----------------
TotEng = -5251.4412 KinEng = 1123.4657 Temp = 279.2537
PotEng = -6374.9069 E_bond = 14.2235 E_angle = 38.4664
E_dihed = 18.1383 E_impro = 2.3705 E_vdwl = 715.5989
E_coul = 26744.9563 E_long = -33908.6606 Press = -467.2646
-Loop time of 11.629 on 1 procs for 300 steps with 2004 atoms
+Loop time of 11.5293 on 1 procs for 300 steps with 2004 atoms
-Pair time (%) = 8.94513 (76.9205)
-Bond time (%) = 0.0331271 (0.284865)
-Kspce time (%) = 1.26657 (10.8915)
-Neigh time (%) = 1.18585 (10.1973)
-Comm time (%) = 0.063648 (0.547319)
-Outpt time (%) = 0.00614452 (0.0528377)
-Other time (%) = 0.128576 (1.10564)
+Pair time (%) = 8.87232 (76.9545)
+Bond time (%) = 0.0325627 (0.282434)
+Kspce time (%) = 1.23912 (10.7476)
+Neigh time (%) = 1.18853 (10.3088)
+Comm time (%) = 0.0631688 (0.547897)
+Outpt time (%) = 0.00623298 (0.054062)
+Other time (%) = 0.127376 (1.1048)
-FFT time (% of Kspce) = 0.134697 (10.6347)
-FFT Gflps 3d (1d only) = 1.22136 1.85639
+FFT time (% of Kspce) = 0.137515 (11.0978)
+FFT Gflps 3d (1d only) = 1.19633 1.84006
Nlocal: 2004 ave 2004 max 2004 min
Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/peptide/log.peptide.9Jan09.linux.4 b/examples/peptide/log.peptide.7Jul09.linux.4
similarity index 85%
rename from examples/peptide/log.peptide.9Jan09.linux.4
rename to examples/peptide/log.peptide.7Jul09.linux.4
index eb163fd8df..6f30782bc8 100644
--- a/examples/peptide/log.peptide.9Jan09.linux.4
+++ b/examples/peptide/log.peptide.7Jul09.linux.4
@@ -1,4 +1,4 @@
-LAMMPS (9 Jan 2009)
+LAMMPS (7 Jul 2009)
# Solvated 5-mer peptide
units real
@@ -71,7 +71,7 @@ TotEng = -5237.4580 KinEng = 1134.9186 Temp = 282.1005
PotEng = -6372.3765 E_bond = 16.5572 E_angle = 36.3726
E_dihed = 15.5190 E_impro = 1.9426 E_vdwl = 692.8945
E_coul = 26771.8055 E_long = -33907.4679 Press = -845.4767
----------------- Step 50 ----- CPU = 0.6167 (sec) ----------------
+---------------- Step 50 ----- CPU = 0.6146 (sec) ----------------
TotEng = -5247.5482 KinEng = 1132.4030 Temp = 281.4752
PotEng = -6379.9512 E_bond = 12.2118 E_angle = 31.7365
E_dihed = 18.8145 E_impro = 2.3612 E_vdwl = 658.1773
@@ -85,12 +85,12 @@ SHAKE stats (type/ave/delta) on step 100
14 0.96 0
18 0.957201 5.38003e-06
31 104.52 0.000502302
----------------- Step 100 ----- CPU = 1.2313 (sec) ----------------
+---------------- Step 100 ----- CPU = 1.2202 (sec) ----------------
TotEng = -5257.9998 KinEng = 1078.0523 Temp = 267.9656
PotEng = -6336.0521 E_bond = 14.4828 E_angle = 43.4429
E_dihed = 15.2569 E_impro = 2.3160 E_vdwl = 708.3270
E_coul = 26786.2252 E_long = -33906.1028 Press = -648.6625
----------------- Step 150 ----- CPU = 1.8576 (sec) ----------------
+---------------- Step 150 ----- CPU = 1.8389 (sec) ----------------
TotEng = -5287.2845 KinEng = 1098.6039 Temp = 273.0740
PotEng = -6385.8883 E_bond = 17.4924 E_angle = 32.8594
E_dihed = 15.1624 E_impro = 1.6522 E_vdwl = 736.9699
@@ -104,12 +104,12 @@ SHAKE stats (type/ave/delta) on step 200
14 0.96 0
18 0.957201 3.59691e-06
31 104.52 0.000388135
----------------- Step 200 ----- CPU = 2.4670 (sec) ----------------
+---------------- Step 200 ----- CPU = 2.4447 (sec) ----------------
TotEng = -5308.4506 KinEng = 1100.5139 Temp = 273.5487
PotEng = -6408.9645 E_bond = 18.2714 E_angle = 33.3035
E_dihed = 16.8154 E_impro = 2.6052 E_vdwl = 686.3197
E_coul = 26735.6532 E_long = -33901.9330 Press = -1470.4761
----------------- Step 250 ----- CPU = 3.0966 (sec) ----------------
+---------------- Step 250 ----- CPU = 3.0652 (sec) ----------------
TotEng = -5294.1811 KinEng = 1071.1657 Temp = 266.2538
PotEng = -6365.3467 E_bond = 14.2024 E_angle = 39.1969
E_dihed = 19.4546 E_impro = 3.1388 E_vdwl = 753.6297
@@ -123,23 +123,23 @@ SHAKE stats (type/ave/delta) on step 300
14 0.96 0
18 0.957202 7.62685e-06
31 104.52 0.000805946
----------------- Step 300 ----- CPU = 3.7318 (sec) ----------------
+---------------- Step 300 ----- CPU = 3.6872 (sec) ----------------
TotEng = -5251.4403 KinEng = 1123.4658 Temp = 279.2538
PotEng = -6374.9062 E_bond = 14.2235 E_angle = 38.4663
E_dihed = 18.1383 E_impro = 2.3705 E_vdwl = 715.5987
E_coul = 26744.9572 E_long = -33908.6606 Press = -467.2532
-Loop time of 3.73245 on 4 procs for 300 steps with 2004 atoms
+Loop time of 3.6879 on 4 procs for 300 steps with 2004 atoms
-Pair time (%) = 2.12079 (56.8203)
-Bond time (%) = 0.00990421 (0.265354)
-Kspce time (%) = 0.742123 (19.883)
-Neigh time (%) = 0.263512 (7.06005)
-Comm time (%) = 0.334954 (8.97411)
-Outpt time (%) = 0.0165711 (0.443974)
-Other time (%) = 0.244595 (6.55321)
+Pair time (%) = 2.11936 (57.4678)
+Bond time (%) = 0.00980383 (0.265838)
+Kspce time (%) = 0.720497 (19.5368)
+Neigh time (%) = 0.262099 (7.10698)
+Comm time (%) = 0.313489 (8.50047)
+Outpt time (%) = 0.0164149 (0.445101)
+Other time (%) = 0.246242 (6.67702)
-FFT time (% of Kspce) = 0.225012 (30.3201)
-FFT Gflps 3d (1d only) = 0.731134 5.70596
+FFT time (% of Kspce) = 0.231267 (32.0983)
+FFT Gflps 3d (1d only) = 0.711359 5.61816
Nlocal: 501 ave 508 max 490 min
Histogram: 1 0 0 0 0 0 1 1 0 1
diff --git a/examples/peri/log.peri.9Jan09.linux.1 b/examples/peri/log.peri.7Jul09.linux.1
similarity index 90%
rename from examples/peri/log.peri.9Jan09.linux.1
rename to examples/peri/log.peri.7Jul09.linux.1
index b43628556a..fee8d98965 100644
--- a/examples/peri/log.peri.9Jan09.linux.1
+++ b/examples/peri/log.peri.7Jul09.linux.1
@@ -1,7 +1,7 @@
-LAMMPS (9 Jan 2009)
+LAMMPS (7 Jul 2009)
# small Peridynamic cylinder hit by projectile
-units si
+units si
boundary s s s
atom_style peri
atom_modify map array
@@ -22,7 +22,6 @@ pair_style peri/pmb
pair_coeff * * 1.6863e22 0.0015001 0.0005 0.25
set group all density 2200
3487 settings made for density
-
set group all volume 1.25e-10
3487 settings made for volume
velocity all set 0.0 0.0 0.0 sum no units box
@@ -55,13 +54,13 @@ Step Temp E_pair E_mol TotEng Press Volume
800 1.2424839e+28 2407361.6 0 8.994088e+08 1.4692969e+14 2.6348959e-06
900 1.2358395e+28 4532520.4 0 8.9673706e+08 3.720887e+13 3.2593627e-06
1000 1.2341057e+28 3219932.8 0 8.9417277e+08 1.9021348e+14 3.8882369e-06
-Loop time of 64.4913 on 1 procs for 1000 steps with 3487 atoms
+Loop time of 64.4987 on 1 procs for 1000 steps with 3487 atoms
-Pair time (%) = 63.2826 (98.1258)
-Neigh time (%) = 0.855339 (1.32628)
-Comm time (%) = 0.00327039 (0.00507105)
-Outpt time (%) = 0.107231 (0.166271)
-Other time (%) = 0.242842 (0.37655)
+Pair time (%) = 63.2714 (98.0971)
+Neigh time (%) = 0.869884 (1.34868)
+Comm time (%) = 0.00331855 (0.00514514)
+Outpt time (%) = 0.107562 (0.166766)
+Other time (%) = 0.246574 (0.382292)
Nlocal: 3487 ave 3487 max 3487 min
Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/peri/log.peri.9Jan09.linux.4 b/examples/peri/log.peri.7Jul09.linux.4
similarity index 90%
rename from examples/peri/log.peri.9Jan09.linux.4
rename to examples/peri/log.peri.7Jul09.linux.4
index 63368e8b0f..26c92927e4 100644
--- a/examples/peri/log.peri.9Jan09.linux.4
+++ b/examples/peri/log.peri.7Jul09.linux.4
@@ -1,7 +1,7 @@
-LAMMPS (9 Jan 2009)
+LAMMPS (7 Jul 2009)
# small Peridynamic cylinder hit by projectile
-units si
+units si
boundary s s s
atom_style peri
atom_modify map array
@@ -22,7 +22,6 @@ pair_style peri/pmb
pair_coeff * * 1.6863e22 0.0015001 0.0005 0.25
set group all density 2200
3487 settings made for density
-
set group all volume 1.25e-10
3487 settings made for volume
velocity all set 0.0 0.0 0.0 sum no units box
@@ -55,13 +54,13 @@ Step Temp E_pair E_mol TotEng Press Volume
800 1.2424839e+28 2407361.5 0 8.994088e+08 1.4692968e+14 2.6348959e-06
900 1.2358395e+28 4532519.9 0 8.9673706e+08 3.7208852e+13 3.2593627e-06
1000 1.2341057e+28 3219971.4 0 8.9417285e+08 1.902153e+14 3.8882369e-06
-Loop time of 18.2142 on 4 procs for 1000 steps with 3487 atoms
+Loop time of 18.287 on 4 procs for 1000 steps with 3487 atoms
-Pair time (%) = 15.3962 (84.5286)
-Neigh time (%) = 0.206764 (1.13518)
-Comm time (%) = 2.38466 (13.0923)
-Outpt time (%) = 0.106627 (0.585405)
-Other time (%) = 0.119937 (0.658485)
+Pair time (%) = 15.3433 (83.9031)
+Neigh time (%) = 0.207341 (1.13382)
+Comm time (%) = 2.49586 (13.6483)
+Outpt time (%) = 0.108145 (0.591376)
+Other time (%) = 0.132301 (0.72347)
Nlocal: 871.75 ave 923 max 823 min
Histogram: 1 0 0 1 0 0 1 0 0 1
diff --git a/examples/pour/log.pour.2d.9Jan09.linux.1 b/examples/pour/log.pour.2d.7Jul09.linux.1
similarity index 92%
rename from examples/pour/log.pour.2d.9Jan09.linux.1
rename to examples/pour/log.pour.2d.7Jul09.linux.1
index 90f0d4f76b..cfa49051a4 100644
--- a/examples/pour/log.pour.2d.9Jan09.linux.1
+++ b/examples/pour/log.pour.2d.7Jul09.linux.1
@@ -1,4 +1,4 @@
-LAMMPS (9 Jan 2009)
+LAMMPS (7 Jul 2009)
# Pour 2d granular particles into container
dimension 2
@@ -71,13 +71,13 @@ Step Atoms KinEng 1 Volume
23000 1000 14.942624 5.4712014 5000
24000 1000 14.298296 3.7004021 5000
25000 1000 10.908914 2.5500866 5000
-Loop time of 5.58182 on 1 procs for 25000 steps with 1000 atoms
+Loop time of 5.53212 on 1 procs for 25000 steps with 1000 atoms
-Pair time (%) = 2.58339 (46.2823)
-Neigh time (%) = 0.468648 (8.39597)
-Comm time (%) = 0.0169234 (0.303188)
-Outpt time (%) = 0.124487 (2.23023)
-Other time (%) = 2.38837 (42.7884)
+Pair time (%) = 2.54339 (45.975)
+Neigh time (%) = 0.470059 (8.49692)
+Comm time (%) = 0.019624 (0.354729)
+Outpt time (%) = 0.125119 (2.26168)
+Other time (%) = 2.37392 (42.9116)
Nlocal: 1000 ave 1000 max 1000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/pour/log.pour.2d.9Jan09.linux.4 b/examples/pour/log.pour.2d.7Jul09.linux.4
similarity index 92%
rename from examples/pour/log.pour.2d.9Jan09.linux.4
rename to examples/pour/log.pour.2d.7Jul09.linux.4
index f8c9e373a6..e99a6f15d3 100644
--- a/examples/pour/log.pour.2d.9Jan09.linux.4
+++ b/examples/pour/log.pour.2d.7Jul09.linux.4
@@ -1,4 +1,4 @@
-LAMMPS (9 Jan 2009)
+LAMMPS (7 Jul 2009)
# Pour 2d granular particles into container
dimension 2
@@ -71,13 +71,13 @@ Step Atoms KinEng 1 Volume
23000 1000 17.306905 5.9793834 5000
24000 1000 11.279762 4.4282943 5000
25000 1000 7.9522912 3.0106259 5000
-Loop time of 8.10175 on 4 procs for 25000 steps with 1000 atoms
+Loop time of 8.44638 on 4 procs for 25000 steps with 1000 atoms
-Pair time (%) = 0.703973 (8.68914)
-Neigh time (%) = 0.138409 (1.70839)
-Comm time (%) = 3.44851 (42.565)
-Outpt time (%) = 0.143437 (1.77044)
-Other time (%) = 3.66742 (45.267)
+Pair time (%) = 0.759726 (8.99469)
+Neigh time (%) = 0.143218 (1.69562)
+Comm time (%) = 3.36017 (39.7824)
+Outpt time (%) = 0.144625 (1.71227)
+Other time (%) = 4.03864 (47.815)
Nlocal: 250 ave 506 max 0 min
Histogram: 2 0 0 0 0 0 0 0 0 2
diff --git a/examples/pour/log.pour.9Jan09.linux.1 b/examples/pour/log.pour.7Jul09.linux.1
similarity index 90%
rename from examples/pour/log.pour.9Jan09.linux.1
rename to examples/pour/log.pour.7Jul09.linux.1
index b36f2b10b4..ad54632fcf 100644
--- a/examples/pour/log.pour.9Jan09.linux.1
+++ b/examples/pour/log.pour.7Jul09.linux.1
@@ -1,4 +1,4 @@
-LAMMPS (9 Jan 2009)
+LAMMPS (7 Jul 2009)
# Pour granular particles into chute container, then induce flow
atom_style granular
@@ -67,13 +67,13 @@ Step Atoms KinEng 1 Volume
23000 3000 441.40926 35.36385 6600
24000 3000 364.74917 21.143658 6600
25000 3000 226.43958 23.004948 6600
-Loop time of 17.1865 on 1 procs for 25000 steps with 3000 atoms
+Loop time of 17.1158 on 1 procs for 25000 steps with 3000 atoms
-Pair time (%) = 10.5268 (61.2505)
-Neigh time (%) = 1.70033 (9.89342)
-Comm time (%) = 0.360461 (2.09736)
-Outpt time (%) = 0.0720272 (0.419093)
-Other time (%) = 4.52685 (26.3396)
+Pair time (%) = 10.4587 (61.1052)
+Neigh time (%) = 1.74633 (10.203)
+Comm time (%) = 0.360057 (2.10365)
+Outpt time (%) = 0.0723612 (0.422773)
+Other time (%) = 4.47842 (26.1654)
Nlocal: 3000 ave 3000 max 3000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -118,13 +118,13 @@ Step Atoms KinEng 1 Volume
48000 3000 14065.725 190.17293 6600
49000 3000 15484.049 207.26412 6600
50000 3000 16936.074 211.47138 6600
-Loop time of 33.598 on 1 procs for 25000 steps with 3000 atoms
+Loop time of 33.3899 on 1 procs for 25000 steps with 3000 atoms
-Pair time (%) = 22.877 (68.0902)
-Neigh time (%) = 2.59223 (7.71543)
-Comm time (%) = 0.776961 (2.31252)
-Outpt time (%) = 0.117422 (0.349491)
-Other time (%) = 7.23445 (21.5323)
+Pair time (%) = 22.696 (67.9725)
+Neigh time (%) = 2.63325 (7.88636)
+Comm time (%) = 0.77809 (2.33031)
+Outpt time (%) = 0.118134 (0.3538)
+Other time (%) = 7.16447 (21.457)
Nlocal: 3000 ave 3000 max 3000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/pour/log.pour.9Jan09.linux.4 b/examples/pour/log.pour.7Jul09.linux.4
similarity index 90%
rename from examples/pour/log.pour.9Jan09.linux.4
rename to examples/pour/log.pour.7Jul09.linux.4
index 643672ea33..f27fded545 100644
--- a/examples/pour/log.pour.9Jan09.linux.4
+++ b/examples/pour/log.pour.7Jul09.linux.4
@@ -1,4 +1,4 @@
-LAMMPS (9 Jan 2009)
+LAMMPS (7 Jul 2009)
# Pour granular particles into chute container, then induce flow
atom_style granular
@@ -67,13 +67,13 @@ Step Atoms KinEng 1 Volume
23000 3000 429.75161 34.235783 6600
24000 3000 364.4473 21.966186 6600
25000 3000 218.90078 24.596278 6600
-Loop time of 12.509 on 4 procs for 25000 steps with 3000 atoms
+Loop time of 12.4018 on 4 procs for 25000 steps with 3000 atoms
-Pair time (%) = 2.96945 (23.7386)
-Neigh time (%) = 0.426037 (3.40585)
-Comm time (%) = 5.36602 (42.8974)
-Outpt time (%) = 0.0964894 (0.771362)
-Other time (%) = 3.65097 (29.1868)
+Pair time (%) = 2.93148 (23.6375)
+Neigh time (%) = 0.440789 (3.55422)
+Comm time (%) = 5.24973 (42.3302)
+Outpt time (%) = 0.0958874 (0.773171)
+Other time (%) = 3.68395 (29.7049)
Nlocal: 750 ave 757 max 742 min
Histogram: 1 0 0 1 0 0 0 0 1 1
@@ -118,13 +118,13 @@ Step Atoms KinEng 1 Volume
48000 3000 16088.89 203.0547 6600
49000 3000 17512.26 218.17825 6600
50000 3000 18836.338 213.33912 6600
-Loop time of 17.2374 on 4 procs for 25000 steps with 3000 atoms
+Loop time of 17.9768 on 4 procs for 25000 steps with 3000 atoms
-Pair time (%) = 6.71472 (38.9544)
-Neigh time (%) = 0.661141 (3.83551)
-Comm time (%) = 5.40643 (31.3646)
-Outpt time (%) = 0.14246 (0.826459)
-Other time (%) = 4.31264 (25.0191)
+Pair time (%) = 6.41246 (35.6707)
+Neigh time (%) = 0.669206 (3.72261)
+Comm time (%) = 6.30764 (35.0876)
+Outpt time (%) = 0.143959 (0.800805)
+Other time (%) = 4.44356 (24.7183)
Nlocal: 750 ave 757 max 747 min
Histogram: 1 2 0 0 0 0 0 0 0 1
diff --git a/examples/reax/in.reax.tatb b/examples/reax/in.reax.tatb
index 086d53fa29..429fff12ab 100644
--- a/examples/reax/in.reax.tatb
+++ b/examples/reax/in.reax.tatb
@@ -21,6 +21,6 @@ timestep 0.0625
dump 1 all atom 25 dump.reax.tatb
dump_modify 1 scale no
-fix 2 all write/reax/bonds 25 bonds.reax.tatb
+fix 2 all reax/bonds 25 bonds.reax.tatb
run 25
diff --git a/examples/reax/log.reax.rdx.9Jan09.linux.1 b/examples/reax/log.reax.rdx.7Jul09.linux.1
similarity index 86%
rename from examples/reax/log.reax.rdx.9Jan09.linux.1
rename to examples/reax/log.reax.rdx.7Jul09.linux.1
index 7150edf136..0edae1d8b7 100644
--- a/examples/reax/log.reax.rdx.9Jan09.linux.1
+++ b/examples/reax/log.reax.rdx.7Jul09.linux.1
@@ -1,4 +1,4 @@
-LAMMPS (9 Jan 2009)
+LAMMPS (7 Jul 2009)
# REAX potential for RDX system
# this run is equivalent to GRASP testreax
@@ -39,13 +39,13 @@ Step Temp E_pair E_mol TotEng Press
80 3.7467426883643 -2047.9462376339 0 -2047.7228710687 225.47962761808
90 2.6678278539028 -2047.7300185675 0 -2047.5709728059 -443.01207186006
100 2.7677479999004 -2047.863150798 0 -2047.698148177 -203.18419576651
-Loop time of 0.624502 on 1 procs for 100 steps with 21 atoms
+Loop time of 0.609099 on 1 procs for 100 steps with 21 atoms
-Pair time (%) = 0.621737 (99.5573)
-Neigh time (%) = 0.00102305 (0.163819)
-Comm time (%) = 0.000733376 (0.117434)
-Outpt time (%) = 0.000679255 (0.108767)
-Other time (%) = 0.000328779 (0.0526466)
+Pair time (%) = 0.606263 (99.5345)
+Neigh time (%) = 0.00102758 (0.168706)
+Comm time (%) = 0.000760555 (0.124866)
+Outpt time (%) = 0.000743151 (0.122008)
+Other time (%) = 0.000304222 (0.0499463)
Nlocal: 21 ave 21 max 21 min
Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/reax/log.reax.rdx.9Jan09.linux.4 b/examples/reax/log.reax.rdx.7Jul09.linux.4
similarity index 87%
rename from examples/reax/log.reax.rdx.9Jan09.linux.4
rename to examples/reax/log.reax.rdx.7Jul09.linux.4
index 0276043c1d..2929f4717c 100644
--- a/examples/reax/log.reax.rdx.9Jan09.linux.4
+++ b/examples/reax/log.reax.rdx.7Jul09.linux.4
@@ -1,4 +1,4 @@
-LAMMPS (9 Jan 2009)
+LAMMPS (7 Jul 2009)
# REAX potential for RDX system
# this run is equivalent to GRASP testreax
@@ -39,13 +39,13 @@ Step Temp E_pair E_mol TotEng Press
80 3.7467427256751 -2047.9462376146 0 -2047.7228710472 225.47957554937
90 2.6678279363425 -2047.7300185521 0 -2047.5709727857 -443.01208904133
100 2.7677479912881 -2047.8631507982 0 -2047.6981481776 -203.18423218689
-Loop time of 0.975732 on 4 procs for 100 steps with 21 atoms
+Loop time of 0.971072 on 4 procs for 100 steps with 21 atoms
-Pair time (%) = 0.751038 (76.9718)
-Neigh time (%) = 0.000374079 (0.0383383)
-Comm time (%) = 0.217836 (22.3254)
-Outpt time (%) = 0.00597531 (0.612392)
-Other time (%) = 0.000507712 (0.052034)
+Pair time (%) = 0.740989 (76.3063)
+Neigh time (%) = 0.000376165 (0.0387371)
+Comm time (%) = 0.222863 (22.9503)
+Outpt time (%) = 0.00620872 (0.639368)
+Other time (%) = 0.000634015 (0.0652902)
Nlocal: 5.25 ave 14 max 0 min
Histogram: 1 0 2 0 0 0 0 0 0 1
diff --git a/examples/reax/log.reax.tatb.7Jul09.linux.1 b/examples/reax/log.reax.tatb.7Jul09.linux.1
new file mode 100644
index 0000000000..897457b6c8
--- /dev/null
+++ b/examples/reax/log.reax.tatb.7Jul09.linux.1
@@ -0,0 +1,77 @@
+LAMMPS (7 Jul 2009)
+# REAX potential for TATB system
+# this run is equivalent to GRASP testtatb
+
+units real
+
+atom_style charge
+read_data data.tatb
+ triclinic box = (0 0 0) to (13.624 17.1149 15.1826) with tilt (-5.75316 -6.32547 7.42573)
+ 1 by 1 by 1 processor grid
+ 384 atoms
+
+pair_style reax 10.0 1.0e-6
+pair_coeff * * ffield.reax 1 2 3 4
+
+neighbor 2.5 bin
+neigh_modify delay 0 every 5 check no
+
+fix 1 all nve
+
+thermo 1
+thermo_style custom step temp evdwl ecoul pe ke etotal press
+
+timestep 0.0625
+
+dump 1 all atom 25 dump.reax.tatb
+dump_modify 1 scale no
+fix 2 all reax/bonds 25 bonds.reax.tatb
+
+run 25
+Memory usage per processor = 6.47708 Mbytes
+Step Temp E_vdwl E_coul PotEng KinEng TotEng Press
+ 0 0 -42896.832 -2080.6298 -44977.462 0 -44977.462 350844.92
+ 1 1.5362501 -42898.549 -2080.6611 -44979.21 1.7538604 -44977.456 351524.29
+ 2 6.1403173 -42903.695 -2080.736 -44984.431 7.0100948 -44977.421 353564.02
+ 3 13.798172 -42912.254 -2080.972 -44993.226 15.752687 -44977.473 356972.83
+ 4 24.486472 -42924.199 -2081.2291 -45005.429 27.954986 -44977.474 361762.21
+ 5 38.17262 -42939.494 -2081.5702 -45021.064 43.579781 -44977.484 367944.3
+ 6 54.814793 -42958.09 -2081.9826 -45040.073 62.579322 -44977.493 375525.26
+ 7 74.361855 -42980.094 -2082.4709 -45062.565 84.89523 -44977.67 384488.13
+ 8 96.753116 -43005.107 -2083.0283 -45088.136 110.45822 -44977.677 394820.43
+ 9 121.91207 -43032.705 -2083.6628 -45116.368 139.18094 -44977.187 406680.23
+ 10 149.75446 -43063.797 -2084.3729 -45148.169 170.96721 -44977.202 419448.39
+ 11 180.18901 -43097.773 -2085.1571 -45182.93 205.71283 -44977.217 433126.49
+ 12 213.10176 -43134.679 -2086.0156 -45220.695 243.28768 -44977.407 447323.77
+ 13 248.35364 -43173.885 -2086.9467 -45260.832 283.533 -44977.299 461500.69
+ 14 285.77131 -43215.627 -2087.9521 -45303.579 326.25089 -44977.329 474776.65
+ 15 325.13312 -43259.523 -2089.0298 -45348.553 371.18831 -44977.365 485994.64
+ 16 366.14805 -43305.244 -2090.1787 -45395.422 418.01302 -44977.409 493592.79
+ 17 408.43184 -43352.353 -2091.399 -45443.752 466.28631 -44977.465 495609.07
+ 18 451.48082 -43400.279 -2092.6887 -45492.968 515.43319 -44977.535 489764.65
+ 19 494.65084 -43448.29 -2094.0461 -45542.336 564.71825 -44977.617 473698.77
+ 20 537.15237 -43495.483 -2095.4684 -45590.952 613.24013 -44977.711 445393.43
+ 21 578.07545 -43540.818 -2096.9528 -45637.771 659.95998 -44977.811 403758.93
+ 22 616.45506 -43583.188 -2098.4957 -45681.684 703.77607 -44977.908 349235.78
+ 23 651.3754 -43621.54 -2100.0898 -45721.629 743.64289 -44977.987 284158.54
+ 24 682.06338 -43654.313 -2101.7365 -45756.05 778.67782 -44977.372 211816.01
+ 25 708.05182 -43682.322 -2103.422 -45785.744 808.34754 -44977.396 138937.28
+Loop time of 8.55995 on 1 procs for 25 steps with 384 atoms
+
+Pair time (%) = 8.47478 (99.005)
+Neigh time (%) = 0.0753508 (0.880271)
+Comm time (%) = 0.0046823 (0.0547001)
+Outpt time (%) = 0.00254488 (0.0297301)
+Other time (%) = 0.00259209 (0.0302816)
+
+Nlocal: 384 ave 384 max 384 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 7559 ave 7559 max 7559 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 286819 ave 286819 max 286819 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 286819
+Ave neighs/atom = 746.924
+Neighbor list builds = 5
+Dangerous builds = 0
diff --git a/examples/reax/log.reax.tatb.7Jul09.linux.4 b/examples/reax/log.reax.tatb.7Jul09.linux.4
new file mode 100644
index 0000000000..223c0f7ebb
--- /dev/null
+++ b/examples/reax/log.reax.tatb.7Jul09.linux.4
@@ -0,0 +1,77 @@
+LAMMPS (7 Jul 2009)
+# REAX potential for TATB system
+# this run is equivalent to GRASP testtatb
+
+units real
+
+atom_style charge
+read_data data.tatb
+ triclinic box = (0 0 0) to (13.624 17.1149 15.1826) with tilt (-5.75316 -6.32547 7.42573)
+ 1 by 2 by 2 processor grid
+ 384 atoms
+
+pair_style reax 10.0 1.0e-6
+pair_coeff * * ffield.reax 1 2 3 4
+
+neighbor 2.5 bin
+neigh_modify delay 0 every 5 check no
+
+fix 1 all nve
+
+thermo 1
+thermo_style custom step temp evdwl ecoul pe ke etotal press
+
+timestep 0.0625
+
+dump 1 all atom 25 dump.reax.tatb
+dump_modify 1 scale no
+fix 2 all reax/bonds 25 bonds.reax.tatb
+
+run 25
+Memory usage per processor = 3.08409 Mbytes
+Step Temp E_vdwl E_coul PotEng KinEng TotEng Press
+ 0 0 -42896.832 -2080.63 -44977.462 0 -44977.462 350844.92
+ 1 1.5362501 -42898.549 -2080.6611 -44979.21 1.7538604 -44977.456 351524.29
+ 2 6.1403173 -42903.695 -2080.736 -44984.431 7.0100948 -44977.421 353564.02
+ 3 13.798172 -42912.254 -2080.9747 -44993.229 15.752687 -44977.476 356972.84
+ 4 24.486471 -42924.199 -2081.2367 -45005.436 27.954986 -44977.481 361762.2
+ 5 38.17262 -42939.494 -2081.5706 -45021.065 43.579781 -44977.485 367944.29
+ 6 54.814793 -42958.09 -2081.9856 -45040.076 62.579322 -44977.496 375525.32
+ 7 74.361854 -42980.094 -2082.4699 -45062.564 84.895229 -44977.669 384488.1
+ 8 96.753115 -43005.107 -2083.0269 -45088.134 110.45822 -44977.676 394820.42
+ 9 121.91206 -43032.705 -2083.6625 -45116.368 139.18094 -44977.187 406680.22
+ 10 149.75446 -43063.797 -2084.3733 -45148.17 170.96721 -44977.203 419448.39
+ 11 180.18901 -43097.773 -2085.1566 -45182.929 205.71283 -44977.217 433126.49
+ 12 213.10176 -43134.679 -2086.0156 -45220.695 243.28768 -44977.407 447323.77
+ 13 248.35364 -43173.885 -2086.9471 -45260.832 283.533 -44977.299 461500.69
+ 14 285.77131 -43215.627 -2087.9516 -45303.579 326.25089 -44977.328 474776.65
+ 15 325.13312 -43259.523 -2089.0296 -45348.553 371.18831 -44977.365 485994.64
+ 16 366.14805 -43305.244 -2090.1787 -45395.422 418.01302 -44977.409 493592.8
+ 17 408.43184 -43352.353 -2091.399 -45443.752 466.28631 -44977.465 495609.07
+ 18 451.48082 -43400.279 -2092.6891 -45492.968 515.43319 -44977.535 489764.64
+ 19 494.65084 -43448.29 -2094.0465 -45542.336 564.71825 -44977.618 473698.76
+ 20 537.15237 -43495.483 -2095.4684 -45590.952 613.24013 -44977.711 445393.43
+ 21 578.07544 -43540.818 -2096.9533 -45637.772 659.95998 -44977.812 403758.92
+ 22 616.45505 -43583.188 -2098.4935 -45681.682 703.77607 -44977.906 349235.91
+ 23 651.3754 -43621.54 -2100.09 -45721.63 743.64288 -44977.987 284158.52
+ 24 682.06338 -43654.313 -2101.7343 -45756.047 778.67782 -44977.37 211816.15
+ 25 708.05182 -43682.322 -2103.4223 -45785.744 808.34754 -44977.397 138937.26
+Loop time of 4.44994 on 4 procs for 25 steps with 384 atoms
+
+Pair time (%) = 4.27994 (96.1796)
+Neigh time (%) = 0.0157052 (0.352931)
+Comm time (%) = 0.134869 (3.03081)
+Outpt time (%) = 0.0168065 (0.37768)
+Other time (%) = 0.00262457 (0.0589799)
+
+Nlocal: 96 ave 96 max 96 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+Nghost: 5118 ave 5118 max 5118 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+Neighs: 79731 ave 79731 max 79731 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 318924
+Ave neighs/atom = 830.531
+Neighbor list builds = 5
+Dangerous builds = 0
diff --git a/examples/reax/log.reax.tatb.9Jan09.linux.1 b/examples/reax/log.reax.tatb.9Jan09.linux.1
deleted file mode 100644
index d9ca9c443a..0000000000
--- a/examples/reax/log.reax.tatb.9Jan09.linux.1
+++ /dev/null
@@ -1,76 +0,0 @@
-LAMMPS (9 Jan 2009)
-# REAX potential for TATB system
-# this run is equivalent to GRASP testtatb
-
-units real
-
-atom_style charge
-read_data data.tatb
- triclinic box = (0 0 0) to (13.624 17.1149 15.1826) with tilt (-5.75316 -6.32547 7.42573)
- 1 by 1 by 1 processor grid
- 384 atoms
-
-pair_style reax 10.0 1.0e-6
-pair_coeff * * ffield.reax 1 2 3 4
-
-neighbor 2.5 bin
-neigh_modify delay 0 every 5 check no
-
-fix 1 all nve
-
-thermo 1
-thermo_style custom step temp evdwl ecoul pe ke etotal press
-
-timestep 0.0625
-
-dump 1 all atom 25 dump.reax.tatb
-dump_modify 1 scale no
-
-run 25
-Memory usage per processor = 6.47708 Mbytes
-Step Temp E_vdwl E_coul PotEng KinEng TotEng Press
- 0 0 -42896.832 -2080.6298 -44977.462 0 -44977.462 350844.92
- 1 1.5362501 -42898.549 -2080.6611 -44979.21 1.7538604 -44977.456 351524.29
- 2 6.1403173 -42903.695 -2080.736 -44984.431 7.0100948 -44977.421 353564.02
- 3 13.798172 -42912.254 -2080.9718 -44993.226 15.752687 -44977.473 356972.83
- 4 24.486472 -42924.199 -2081.2329 -45005.432 27.954986 -44977.477 361762.22
- 5 38.17262 -42939.494 -2081.5712 -45021.065 43.579781 -44977.485 367944.3
- 6 54.814793 -42958.09 -2081.9848 -45040.075 62.579322 -44977.496 375525.26
- 7 74.361855 -42980.094 -2082.4701 -45062.564 84.89523 -44977.669 384488.13
- 8 96.753115 -43005.107 -2083.0273 -45088.135 110.45822 -44977.676 394820.42
- 9 121.91206 -43032.705 -2083.6635 -45116.368 139.18094 -44977.188 406680.23
- 10 149.75446 -43063.797 -2084.3724 -45148.169 170.96721 -44977.202 419448.39
- 11 180.18901 -43097.773 -2085.1575 -45182.93 205.71283 -44977.218 433126.49
- 12 213.10176 -43134.679 -2086.0149 -45220.694 243.28768 -44977.407 447323.77
- 13 248.35364 -43173.885 -2086.9468 -45260.832 283.533 -44977.299 461500.69
- 14 285.77131 -43215.627 -2087.9521 -45303.579 326.25089 -44977.329 474776.65
- 15 325.13312 -43259.523 -2089.0299 -45348.553 371.18831 -44977.365 485994.64
- 16 366.14805 -43305.244 -2090.1788 -45395.422 418.01302 -44977.409 493592.79
- 17 408.43184 -43352.353 -2091.3994 -45443.752 466.28631 -44977.466 495609.06
- 18 451.48082 -43400.279 -2092.6891 -45492.968 515.43319 -44977.535 489764.64
- 19 494.65084 -43448.29 -2094.0464 -45542.336 564.71825 -44977.618 473698.76
- 20 537.15237 -43495.483 -2095.4689 -45590.952 613.24013 -44977.712 445393.41
- 21 578.07545 -43540.818 -2096.9532 -45637.772 659.95998 -44977.812 403758.92
- 22 616.45506 -43583.188 -2098.4958 -45681.684 703.77607 -44977.908 349235.78
- 23 651.3754 -43621.54 -2100.0897 -45721.629 743.64289 -44977.987 284158.54
- 24 682.06338 -43654.313 -2101.7345 -45756.048 778.67782 -44977.37 211816.13
- 25 708.05182 -43682.322 -2103.422 -45785.744 808.34754 -44977.396 138937.27
-Loop time of 8.67501 on 1 procs for 25 steps with 384 atoms
-
-Pair time (%) = 8.59189 (99.0418)
-Neigh time (%) = 0.0744822 (0.858583)
-Comm time (%) = 0.00496221 (0.0572011)
-Outpt time (%) = 0.0024147 (0.0278352)
-Other time (%) = 0.00126433 (0.0145744)
-
-Nlocal: 384 ave 384 max 384 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost: 7559 ave 7559 max 7559 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs: 286819 ave 286819 max 286819 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 286819
-Ave neighs/atom = 746.924
-Neighbor list builds = 5
-Dangerous builds = 0
diff --git a/examples/reax/log.reax.tatb.9Jan09.linux.4 b/examples/reax/log.reax.tatb.9Jan09.linux.4
deleted file mode 100644
index 191a6c9c99..0000000000
--- a/examples/reax/log.reax.tatb.9Jan09.linux.4
+++ /dev/null
@@ -1,76 +0,0 @@
-LAMMPS (9 Jan 2009)
-# REAX potential for TATB system
-# this run is equivalent to GRASP testtatb
-
-units real
-
-atom_style charge
-read_data data.tatb
- triclinic box = (0 0 0) to (13.624 17.1149 15.1826) with tilt (-5.75316 -6.32547 7.42573)
- 1 by 2 by 2 processor grid
- 384 atoms
-
-pair_style reax 10.0 1.0e-6
-pair_coeff * * ffield.reax 1 2 3 4
-
-neighbor 2.5 bin
-neigh_modify delay 0 every 5 check no
-
-fix 1 all nve
-
-thermo 1
-thermo_style custom step temp evdwl ecoul pe ke etotal press
-
-timestep 0.0625
-
-dump 1 all atom 25 dump.reax.tatb
-dump_modify 1 scale no
-
-run 25
-Memory usage per processor = 3.08409 Mbytes
-Step Temp E_vdwl E_coul PotEng KinEng TotEng Press
- 0 0 -42896.832 -2080.6306 -44977.462 0 -44977.462 350844.92
- 1 1.5362501 -42898.549 -2080.6611 -44979.21 1.7538604 -44977.456 351524.29
- 2 6.1403173 -42903.695 -2080.736 -44984.431 7.0100948 -44977.421 353564.02
- 3 13.798172 -42912.254 -2080.9729 -44993.227 15.752687 -44977.474 356972.84
- 4 24.486472 -42924.199 -2081.2309 -45005.43 27.954986 -44977.475 361762.21
- 5 38.17262 -42939.494 -2081.5707 -45021.065 43.579781 -44977.485 367944.29
- 6 54.814793 -42958.09 -2081.9854 -45040.075 62.579322 -44977.496 375525.33
- 7 74.361855 -42980.094 -2082.4699 -45062.564 84.89523 -44977.669 384488.09
- 8 96.753115 -43005.107 -2083.0269 -45088.134 110.45822 -44977.676 394820.42
- 9 121.91207 -43032.705 -2083.6626 -45116.368 139.18094 -44977.187 406680.22
- 10 149.75446 -43063.797 -2084.3728 -45148.169 170.96721 -44977.202 419448.39
- 11 180.18901 -43097.773 -2085.1572 -45182.93 205.71283 -44977.217 433126.49
- 12 213.10176 -43134.679 -2086.0148 -45220.694 243.28768 -44977.406 447323.77
- 13 248.35364 -43173.885 -2086.9469 -45260.832 283.533 -44977.299 461500.69
- 14 285.77131 -43215.627 -2087.9531 -45303.58 326.25089 -44977.33 474776.65
- 15 325.13312 -43259.523 -2089.0299 -45348.553 371.18831 -44977.365 485994.64
- 16 366.14805 -43305.244 -2090.1788 -45395.422 418.01302 -44977.409 493592.79
- 17 408.43184 -43352.353 -2091.3994 -45443.752 466.28631 -44977.466 495609.06
- 18 451.48082 -43400.279 -2092.6894 -45492.968 515.43319 -44977.535 489764.64
- 19 494.65084 -43448.29 -2094.046 -45542.335 564.71825 -44977.617 473698.77
- 20 537.15237 -43495.483 -2095.4689 -45590.952 613.24013 -44977.712 445393.41
- 21 578.07545 -43540.818 -2096.9535 -45637.772 659.95998 -44977.812 403758.91
- 22 616.45506 -43583.188 -2098.4937 -45681.682 703.77607 -44977.906 349235.9
- 23 651.3754 -43621.54 -2100.0898 -45721.63 743.64289 -44977.987 284158.53
- 24 682.06338 -43654.313 -2101.7343 -45756.047 778.67782 -44977.37 211816.14
- 25 708.05182 -43682.322 -2103.4222 -45785.744 808.34754 -44977.397 138937.26
-Loop time of 4.36095 on 4 procs for 25 steps with 384 atoms
-
-Pair time (%) = 4.20042 (96.3188)
-Neigh time (%) = 0.0155269 (0.356043)
-Comm time (%) = 0.128759 (2.95254)
-Outpt time (%) = 0.0149072 (0.341834)
-Other time (%) = 0.00134313 (0.030799)
-
-Nlocal: 96 ave 96 max 96 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost: 5118 ave 5118 max 5118 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs: 79731 ave 79731 max 79731 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 318924
-Ave neighs/atom = 830.531
-Neighbor list builds = 5
-Dangerous builds = 0
diff --git a/examples/rigid/log.rigid.9Jan09.linux.1 b/examples/rigid/log.rigid.7Jul09.linux.1
similarity index 97%
rename from examples/rigid/log.rigid.9Jan09.linux.1
rename to examples/rigid/log.rigid.7Jul09.linux.1
index 11fe507cb6..661cd383f6 100644
--- a/examples/rigid/log.rigid.9Jan09.linux.1
+++ b/examples/rigid/log.rigid.7Jul09.linux.1
@@ -1,4 +1,4 @@
-LAMMPS (9 Jan 2009)
+LAMMPS (7 Jul 2009)
# Simple rigid body system
units lj
@@ -34,7 +34,7 @@ group clump8 id <> 64 72
group clump9 id <> 73 81
9 atoms in group clump9
-fix 1 all rigid group clump1 clump2 clump3 clump4 clump5 clump6 clump7 clump8 clump9
+fix 1 all rigid group 9 clump1 clump2 clump3 clump4 clump5 clump6 clump7 clump8 clump9
9 rigid bodies with 81 atoms
# 1 chain of connected bodies
@@ -285,13 +285,13 @@ Step Temp E_pair E_mol TotEng Press
9900 16738.489 -0.00024984585 0 5269.5242 11.395084
9950 16738.49 0 0 5269.5245 11.395076
10000 16738.49 0 0 5269.5246 11.395075
-Loop time of 0.235932 on 1 procs for 10000 steps with 81 atoms
+Loop time of 0.242874 on 1 procs for 10000 steps with 81 atoms
-Pair time (%) = 0.0151479 (6.42047)
-Neigh time (%) = 0.0408983 (17.3348)
-Comm time (%) = 0.016999 (7.20505)
-Outpt time (%) = 0.0292485 (12.397)
-Other time (%) = 0.133638 (56.6427)
+Pair time (%) = 0.0153801 (6.33256)
+Neigh time (%) = 0.0417671 (17.197)
+Comm time (%) = 0.0170486 (7.01952)
+Outpt time (%) = 0.0298922 (12.3077)
+Other time (%) = 0.138786 (57.1432)
Nlocal: 81 ave 81 max 81 min
Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/rigid/log.rigid.9Jan09.linux.4 b/examples/rigid/log.rigid.7Jul09.linux.4
similarity index 97%
rename from examples/rigid/log.rigid.9Jan09.linux.4
rename to examples/rigid/log.rigid.7Jul09.linux.4
index f3ddfd792a..7ba6ef91ef 100644
--- a/examples/rigid/log.rigid.9Jan09.linux.4
+++ b/examples/rigid/log.rigid.7Jul09.linux.4
@@ -1,4 +1,4 @@
-LAMMPS (9 Jan 2009)
+LAMMPS (7 Jul 2009)
# Simple rigid body system
units lj
@@ -34,7 +34,7 @@ group clump8 id <> 64 72
group clump9 id <> 73 81
9 atoms in group clump9
-fix 1 all rigid group clump1 clump2 clump3 clump4 clump5 clump6 clump7 clump8 clump9
+fix 1 all rigid group 9 clump1 clump2 clump3 clump4 clump5 clump6 clump7 clump8 clump9
9 rigid bodies with 81 atoms
# 1 chain of connected bodies
@@ -285,13 +285,13 @@ Step Temp E_pair E_mol TotEng Press
9900 16738.489 -0.00024984583 0 5269.5242 11.395084
9950 16738.49 0 0 5269.5245 11.395076
10000 16738.49 0 0 5269.5246 11.395075
-Loop time of 3.66851 on 4 procs for 10000 steps with 81 atoms
+Loop time of 3.77074 on 4 procs for 10000 steps with 81 atoms
-Pair time (%) = 0.00836128 (0.22792)
-Neigh time (%) = 0.0188004 (0.512482)
-Comm time (%) = 2.66602 (72.6731)
-Outpt time (%) = 0.137113 (3.73756)
-Other time (%) = 0.838214 (22.8489)
+Pair time (%) = 0.00814396 (0.215978)
+Neigh time (%) = 0.017525 (0.464762)
+Comm time (%) = 2.80206 (74.3106)
+Outpt time (%) = 0.142776 (3.78643)
+Other time (%) = 0.800234 (21.2222)
Nlocal: 20.25 ave 38 max 3 min
Histogram: 1 0 1 0 0 0 1 0 0 1
diff --git a/examples/rigid/log.rigid.poems.9Jan09.linux.1 b/examples/rigid/log.rigid.poems.7Jul09.linux.1
similarity index 97%
rename from examples/rigid/log.rigid.poems.9Jan09.linux.1
rename to examples/rigid/log.rigid.poems.7Jul09.linux.1
index c0600b4127..ed75b69f89 100644
--- a/examples/rigid/log.rigid.poems.9Jan09.linux.1
+++ b/examples/rigid/log.rigid.poems.7Jul09.linux.1
@@ -1,4 +1,4 @@
-LAMMPS (9 Jan 2009)
+LAMMPS (7 Jul 2009)
# Simple rigid body system
units lj
@@ -25,7 +25,7 @@ velocity all create 100.0 4928459
#group clump8 id <> 64 72
#group clump9 id <> 73 81
-#fix 1 all rigid group clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9
+#fix 1 all rigid group 9 clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9
# 1 chain of connected bodies
@@ -285,13 +285,13 @@ Step Temp E_pair E_mol TotEng Press
9900 19690.077 396.95803 0 3678.6375 1.6169288
9950 20574.352 249.26902 0 3678.3277 5.9594646
10000 20861.51 201.85286 0 3678.7712 -0.64028741
-Loop time of 7.22799 on 1 procs for 10000 steps with 81 atoms
+Loop time of 7.25454 on 1 procs for 10000 steps with 81 atoms
-Pair time (%) = 0.285622 (3.95161)
-Neigh time (%) = 0.125774 (1.7401)
-Comm time (%) = 0.0172889 (0.239194)
-Outpt time (%) = 0.0323637 (0.447755)
-Other time (%) = 6.76694 (93.6213)
+Pair time (%) = 0.282433 (3.89319)
+Neigh time (%) = 0.125768 (1.73364)
+Comm time (%) = 0.0171874 (0.236919)
+Outpt time (%) = 0.0308504 (0.425257)
+Other time (%) = 6.7983 (93.711)
Nlocal: 81 ave 81 max 81 min
Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/rigid/log.rigid.poems.9Jan09.linux.4 b/examples/rigid/log.rigid.poems.7Jul09.linux.4
similarity index 97%
rename from examples/rigid/log.rigid.poems.9Jan09.linux.4
rename to examples/rigid/log.rigid.poems.7Jul09.linux.4
index c1e7f0e0de..3df2fec8f6 100644
--- a/examples/rigid/log.rigid.poems.9Jan09.linux.4
+++ b/examples/rigid/log.rigid.poems.7Jul09.linux.4
@@ -1,4 +1,4 @@
-LAMMPS (9 Jan 2009)
+LAMMPS (7 Jul 2009)
# Simple rigid body system
units lj
@@ -25,7 +25,7 @@ velocity all create 100.0 4928459
#group clump8 id <> 64 72
#group clump9 id <> 73 81
-#fix 1 all rigid group clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9
+#fix 1 all rigid group 9 clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9
# 1 chain of connected bodies
@@ -285,13 +285,13 @@ Step Temp E_pair E_mol TotEng Press
9900 20831.124 213.97543 0 3685.8294 -23.250883
9950 20257.767 308.71666 0 3685.0111 -9.1959081
10000 21123.35 164.53453 0 3685.0929 2.4217121
-Loop time of 11.6164 on 4 procs for 10000 steps with 81 atoms
+Loop time of 11.2447 on 4 procs for 10000 steps with 81 atoms
-Pair time (%) = 0.0872908 (0.751443)
-Neigh time (%) = 0.0422032 (0.363307)
-Comm time (%) = 3.42305 (29.4673)
-Outpt time (%) = 0.152278 (1.31088)
-Other time (%) = 7.9116 (68.107)
+Pair time (%) = 0.085096 (0.756763)
+Neigh time (%) = 0.043507 (0.38691)
+Comm time (%) = 3.1009 (27.5765)
+Outpt time (%) = 0.141505 (1.25841)
+Other time (%) = 7.87373 (70.0215)
Nlocal: 20.25 ave 72 max 0 min
Histogram: 2 1 0 0 0 0 0 0 0 1
diff --git a/examples/rigid/log.rigid.poems2.9Jan09.linux.1 b/examples/rigid/log.rigid.poems2.7Jul09.linux.1
similarity index 97%
rename from examples/rigid/log.rigid.poems2.9Jan09.linux.1
rename to examples/rigid/log.rigid.poems2.7Jul09.linux.1
index d5040fc5b2..54c37aaf73 100644
--- a/examples/rigid/log.rigid.poems2.9Jan09.linux.1
+++ b/examples/rigid/log.rigid.poems2.7Jul09.linux.1
@@ -1,4 +1,4 @@
-LAMMPS (9 Jan 2009)
+LAMMPS (7 Jul 2009)
# Simple rigid body system
units lj
@@ -25,7 +25,7 @@ velocity all create 100.0 4928459
#group clump8 id <> 64 72
#group clump9 id <> 73 81
-#fix 1 all rigid group clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9
+#fix 1 all rigid group 9 clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9
# 1 chain of connected bodies
@@ -286,13 +286,13 @@ Step Temp E_pair E_mol TotEng Press
9900 19741.039 106.38351 0 3762.1314 -0.15155351
9950 17199.878 577.88679 0 3763.0494 13.40024
10000 18985.433 246.5308 0 3762.3518 0.62625708
-Loop time of 7.52916 on 1 procs for 10000 steps with 81 atoms
+Loop time of 7.55483 on 1 procs for 10000 steps with 81 atoms
-Pair time (%) = 0.21583 (2.86659)
-Neigh time (%) = 0.0935538 (1.24255)
-Comm time (%) = 0.0208561 (0.277005)
-Outpt time (%) = 0.0318606 (0.423163)
-Other time (%) = 7.16706 (95.1907)
+Pair time (%) = 0.214594 (2.84048)
+Neigh time (%) = 0.0952921 (1.26134)
+Comm time (%) = 0.0215948 (0.285841)
+Outpt time (%) = 0.0329075 (0.435582)
+Other time (%) = 7.19044 (95.1768)
Nlocal: 81 ave 81 max 81 min
Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/rigid/log.rigid.poems2.9Jan09.linux.4 b/examples/rigid/log.rigid.poems2.7Jul09.linux.4
similarity index 97%
rename from examples/rigid/log.rigid.poems2.9Jan09.linux.4
rename to examples/rigid/log.rigid.poems2.7Jul09.linux.4
index 42520d2964..e1af2cfdd9 100644
--- a/examples/rigid/log.rigid.poems2.9Jan09.linux.4
+++ b/examples/rigid/log.rigid.poems2.7Jul09.linux.4
@@ -1,4 +1,4 @@
-LAMMPS (9 Jan 2009)
+LAMMPS (7 Jul 2009)
# Simple rigid body system
units lj
@@ -25,7 +25,7 @@ velocity all create 100.0 4928459
#group clump8 id <> 64 72
#group clump9 id <> 73 81
-#fix 1 all rigid group clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9
+#fix 1 all rigid group 9 clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9
# 1 chain of connected bodies
@@ -286,13 +286,13 @@ Step Temp E_pair E_mol TotEng Press
9900 19205.165 207.15936 0 3763.6714 7.5682042
9950 18962.217 252.13659 0 3763.6582 -1.4248706
10000 19978.362 63.931872 0 3763.6285 5.7744071
-Loop time of 12.1662 on 4 procs for 10000 steps with 81 atoms
+Loop time of 12.1891 on 4 procs for 10000 steps with 81 atoms
-Pair time (%) = 0.068194 (0.56052)
-Neigh time (%) = 0.0340937 (0.280233)
-Comm time (%) = 3.10982 (25.5611)
-Outpt time (%) = 0.145845 (1.19877)
-Other time (%) = 8.80824 (72.3993)
+Pair time (%) = 0.0662276 (0.543334)
+Neigh time (%) = 0.0338305 (0.277547)
+Comm time (%) = 3.13 (25.6786)
+Outpt time (%) = 0.146275 (1.20004)
+Other time (%) = 8.81278 (72.3004)
Nlocal: 20.25 ave 39 max 0 min
Histogram: 1 1 0 0 0 0 0 0 0 2
diff --git a/examples/shear/log.shear.9Jan09.linux.1 b/examples/shear/log.shear.7Jul09.linux.1
similarity index 91%
rename from examples/shear/log.shear.9Jan09.linux.1
rename to examples/shear/log.shear.7Jul09.linux.1
index 11b24e6bec..ab26fdf7f6 100644
--- a/examples/shear/log.shear.9Jan09.linux.1
+++ b/examples/shear/log.shear.7Jul09.linux.1
@@ -1,4 +1,4 @@
-LAMMPS (9 Jan 2009)
+LAMMPS (7 Jul 2009)
# 3d metal shear simulation
units metal
@@ -70,13 +70,13 @@ Step Temp E_pair E_mol TotEng Press Volume
50 300 -8237.7876 0 -8184.1576 13746.642 19678.792
75 292.67269 -8229.8093 0 -8177.4891 14324.984 19737.233
100 300 -8245.8191 0 -8192.189 9038.4055 19770.872
-Loop time of 0.466901 on 1 procs for 100 steps with 1912 atoms
+Loop time of 0.468827 on 1 procs for 100 steps with 1912 atoms
-Pair time (%) = 0.442856 (94.85)
-Neigh time (%) = 0.0120568 (2.58231)
-Comm time (%) = 0.00297332 (0.63682)
-Outpt time (%) = 0.000161648 (0.0346214)
-Other time (%) = 0.00885344 (1.89621)
+Pair time (%) = 0.444858 (94.8875)
+Neigh time (%) = 0.012177 (2.59733)
+Comm time (%) = 0.00287962 (0.614218)
+Outpt time (%) = 0.000162363 (0.0346318)
+Other time (%) = 0.00874996 (1.86635)
Nlocal: 1912 ave 1912 max 1912 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -138,13 +138,13 @@ Step Temp E_pair E_mol TotEng Press Volume
2800 300 -8167.1381 0 -8131.3977 -2885.907 22951.392
2900 308.65071 -8164.1796 0 -8127.4086 -7537.8706 23075.955
3000 302.42612 -8159.1684 0 -8123.139 -9974.9028 23189.527
-Loop time of 14.3148 on 1 procs for 3000 steps with 1912 atoms
+Loop time of 14.3739 on 1 procs for 3000 steps with 1912 atoms
-Pair time (%) = 13.2107 (92.2871)
-Neigh time (%) = 0.662856 (4.63056)
-Comm time (%) = 0.0911195 (0.63654)
-Outpt time (%) = 0.0892205 (0.623274)
-Other time (%) = 0.260889 (1.82251)
+Pair time (%) = 13.2614 (92.2603)
+Neigh time (%) = 0.668749 (4.65252)
+Comm time (%) = 0.0919657 (0.639809)
+Outpt time (%) = 0.0896878 (0.623962)
+Other time (%) = 0.262088 (1.82336)
Nlocal: 1912 ave 1912 max 1912 min
Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/shear/log.shear.9Jan09.linux.4 b/examples/shear/log.shear.7Jul09.linux.4
similarity index 91%
rename from examples/shear/log.shear.9Jan09.linux.4
rename to examples/shear/log.shear.7Jul09.linux.4
index 38c56debc2..8ba086d173 100644
--- a/examples/shear/log.shear.9Jan09.linux.4
+++ b/examples/shear/log.shear.7Jul09.linux.4
@@ -1,4 +1,4 @@
-LAMMPS (9 Jan 2009)
+LAMMPS (7 Jul 2009)
# 3d metal shear simulation
units metal
@@ -70,13 +70,13 @@ Step Temp E_pair E_mol TotEng Press Volume
50 300 -8239.0761 0 -8185.446 13404.703 19669.87
75 295.11708 -8231.4059 0 -8178.6488 13741.993 19743.549
100 300 -8250.5856 0 -8196.9555 6735.754 19818.526
-Loop time of 0.200423 on 4 procs for 100 steps with 1912 atoms
+Loop time of 0.188913 on 4 procs for 100 steps with 1912 atoms
-Pair time (%) = 0.14698 (73.3351)
-Neigh time (%) = 0.00310153 (1.54749)
-Comm time (%) = 0.0385011 (19.2099)
-Outpt time (%) = 0.00147194 (0.734415)
-Other time (%) = 0.0103681 (5.17311)
+Pair time (%) = 0.143144 (75.7726)
+Neigh time (%) = 0.00308943 (1.63537)
+Comm time (%) = 0.0322793 (17.0868)
+Outpt time (%) = 0.00135803 (0.718866)
+Other time (%) = 0.00904214 (4.7864)
Nlocal: 478 ave 490 max 468 min
Histogram: 2 0 0 0 0 0 0 1 0 1
@@ -138,13 +138,13 @@ Step Temp E_pair E_mol TotEng Press Volume
2800 300 -8170.4846 0 -8134.7442 -3811.1294 22953.834
2900 298.97302 -8165.3476 0 -8129.7295 -4051.2587 23075.955
3000 299.96914 -8161.4805 0 -8125.7437 -2883.9458 23201.739
-Loop time of 6.15797 on 4 procs for 3000 steps with 1912 atoms
+Loop time of 5.96503 on 4 procs for 3000 steps with 1912 atoms
-Pair time (%) = 4.44966 (72.2585)
-Neigh time (%) = 0.169873 (2.75859)
-Comm time (%) = 1.14004 (18.5133)
-Outpt time (%) = 0.119096 (1.93402)
-Other time (%) = 0.279304 (4.53564)
+Pair time (%) = 4.40466 (73.8413)
+Neigh time (%) = 0.172411 (2.89036)
+Comm time (%) = 1.01152 (16.9576)
+Outpt time (%) = 0.117442 (1.96885)
+Other time (%) = 0.258994 (4.34188)
Nlocal: 478 ave 512 max 446 min
Histogram: 2 0 0 0 0 0 0 0 1 1
diff --git a/examples/shear/log.shear.void.9Jan09.linux.1 b/examples/shear/log.shear.void.7Jul09.linux.1
similarity index 91%
rename from examples/shear/log.shear.void.9Jan09.linux.1
rename to examples/shear/log.shear.void.7Jul09.linux.1
index 00ceccf5fb..077b3b6a3f 100644
--- a/examples/shear/log.shear.void.9Jan09.linux.1
+++ b/examples/shear/log.shear.void.7Jul09.linux.1
@@ -1,4 +1,4 @@
-LAMMPS (9 Jan 2009)
+LAMMPS (7 Jul 2009)
# 3d metal shear simulation
units metal
@@ -71,13 +71,13 @@ Step Temp E_pair E_mol TotEng Press Volume
50 300 -7292.2273 0 -7246.508 7558.4629 19680.84
75 292.67603 -7286.2016 0 -7241.5984 6828.0763 19738.503
100 300 -7297.4174 0 -7251.698 1627.881 19767.928
-Loop time of 0.403652 on 1 procs for 100 steps with 1708 atoms
+Loop time of 0.405122 on 1 procs for 100 steps with 1708 atoms
-Pair time (%) = 0.382527 (94.7665)
-Neigh time (%) = 0.010462 (2.59185)
-Comm time (%) = 0.00260186 (0.644581)
-Outpt time (%) = 0.000150204 (0.0372112)
-Other time (%) = 0.00791097 (1.95985)
+Pair time (%) = 0.383702 (94.7127)
+Neigh time (%) = 0.0105722 (2.60963)
+Comm time (%) = 0.0026319 (0.649657)
+Outpt time (%) = 0.000149012 (0.0367819)
+Other time (%) = 0.00806689 (1.99123)
Nlocal: 1708 ave 1708 max 1708 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -139,13 +139,13 @@ Step Temp E_pair E_mol TotEng Press Volume
2800 294.14063 -7249.1464 0 -7219.2748 -17541.566 22952.613
2900 307.30441 -7249.4895 0 -7218.281 -17450.515 23071.07
3000 304.44871 -7244.9559 0 -7214.0374 -15842.46 23199.297
-Loop time of 12.3635 on 1 procs for 3000 steps with 1708 atoms
+Loop time of 12.4094 on 1 procs for 3000 steps with 1708 atoms
-Pair time (%) = 11.4135 (92.3161)
-Neigh time (%) = 0.549673 (4.44594)
-Comm time (%) = 0.0826318 (0.668353)
-Outpt time (%) = 0.0801258 (0.648084)
-Other time (%) = 0.237566 (1.92152)
+Pair time (%) = 11.454 (92.3012)
+Neigh time (%) = 0.550652 (4.43738)
+Comm time (%) = 0.0836754 (0.67429)
+Outpt time (%) = 0.0808086 (0.651189)
+Other time (%) = 0.240245 (1.93599)
Nlocal: 1708 ave 1708 max 1708 min
Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/shear/log.shear.void.9Jan09.linux.4 b/examples/shear/log.shear.void.7Jul09.linux.4
similarity index 91%
rename from examples/shear/log.shear.void.9Jan09.linux.4
rename to examples/shear/log.shear.void.7Jul09.linux.4
index c12336cae8..b00d93002a 100644
--- a/examples/shear/log.shear.void.9Jan09.linux.4
+++ b/examples/shear/log.shear.void.7Jul09.linux.4
@@ -1,4 +1,4 @@
-LAMMPS (9 Jan 2009)
+LAMMPS (7 Jul 2009)
# 3d metal shear simulation
units metal
@@ -71,13 +71,13 @@ Step Temp E_pair E_mol TotEng Press Volume
50 300 -7293.1759 0 -7247.4566 8052.1835 19662.062
75 293.25753 -7287.1687 0 -7242.4769 7429.1313 19732.777
100 300 -7300.0537 0 -7254.3344 1198.4581 19807.395
-Loop time of 0.181125 on 4 procs for 100 steps with 1708 atoms
+Loop time of 0.182882 on 4 procs for 100 steps with 1708 atoms
-Pair time (%) = 0.130795 (72.2126)
-Neigh time (%) = 0.00327659 (1.80902)
-Comm time (%) = 0.035575 (19.6412)
-Outpt time (%) = 0.00160509 (0.88618)
-Other time (%) = 0.00987315 (5.45102)
+Pair time (%) = 0.130292 (71.2437)
+Neigh time (%) = 0.00328434 (1.79588)
+Comm time (%) = 0.0364284 (19.9191)
+Outpt time (%) = 0.00149232 (0.816002)
+Other time (%) = 0.011385 (6.22534)
Nlocal: 427 ave 435 max 419 min
Histogram: 1 0 1 0 0 0 0 1 0 1
@@ -139,13 +139,13 @@ Step Temp E_pair E_mol TotEng Press Volume
2800 300 -7239.3939 0 -7208.9273 -28323.168 22958.719
2900 304.87485 -7235.3221 0 -7204.3604 -26726.42 23072.291
3000 300 -7233.1367 0 -7202.6701 -27373.287 23200.518
-Loop time of 5.46758 on 4 procs for 3000 steps with 1708 atoms
+Loop time of 5.50481 on 4 procs for 3000 steps with 1708 atoms
-Pair time (%) = 3.91208 (71.5505)
-Neigh time (%) = 0.1364 (2.49471)
-Comm time (%) = 1.02829 (18.807)
-Outpt time (%) = 0.109063 (1.99472)
-Other time (%) = 0.281752 (5.15314)
+Pair time (%) = 3.92018 (71.2137)
+Neigh time (%) = 0.137083 (2.49024)
+Comm time (%) = 1.05843 (19.2274)
+Outpt time (%) = 0.109605 (1.99107)
+Other time (%) = 0.279511 (5.07758)
Nlocal: 427 ave 441 max 411 min
Histogram: 1 1 0 0 0 0 0 0 0 2