From 9d9d7cb9ed54c1f086f959a98be9da33b7e39cb7 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 6 May 2018 11:10:40 -0400
Subject: [PATCH] update example log files
---
.../log.20Apr18.large_nylon_melt.g++.1 | 45 +-
.../log.20Apr18.large_nylon_melt.g++.4 | 55 ++-
.../tiny_nylon/log.20Apr18.tiny_nylon.g++.1 | 435 ++++++++---------
.../tiny_nylon/log.20Apr18.tiny_nylon.g++.4 | 439 +++++++++---------
4 files changed, 497 insertions(+), 477 deletions(-)
diff --git a/examples/USER/misc/bond_react/nylon,6-6_melt/log.20Apr18.large_nylon_melt.g++.1 b/examples/USER/misc/bond_react/nylon,6-6_melt/log.20Apr18.large_nylon_melt.g++.1
index f3b3840a92..653c7582f8 100644
--- a/examples/USER/misc/bond_react/nylon,6-6_melt/log.20Apr18.large_nylon_melt.g++.1
+++ b/examples/USER/misc/bond_react/nylon,6-6_melt/log.20Apr18.large_nylon_melt.g++.1
@@ -84,7 +84,9 @@ thermo 50
# dump 1 all xyz 100 test_vis.xyz
-fix myrxns all bond/react stabilization yes statted_grp .03 react rxn1 all 1 2.9 mol1 mol2 rxn1_stp1_map react rxn2 all 1 5 mol3 mol4 rxn1_stp2_map
+fix myrxns all bond/react stabilization yes statted_grp .03 react rxn1 all 1 0.0 2.9 mol1 mol2 rxn1_stp1_map react rxn2 all 1 0.0 5.0 mol3 mol4 rxn1_stp2_map
+WARNING: An atom in 'react #1' changes bond connectivity but not atom type (../fix_bond_react.cpp:1489)
+WARNING: An atom in 'react #2' changes bond connectivity but not atom type (../fix_bond_react.cpp:1489)
dynamic group bond_react_MASTER_group defined
dynamic group statted_grp defined
dynamic group bond_react_MASTER_group defined
@@ -132,39 +134,42 @@ Per MPI rank memory allocation (min/avg/max) = 209.1 | 209.1 | 209.1 Mbytes
Step Temp Press Density f_myrxns[1] f_myrxns[2]
0 800 3666.3948 0.80366765 0 0
50 673.95238 -9670.9169 0.80366765 31 0
- 100 693.69241 -4696.4359 0.80366765 57 22
- 150 715.44689 -14740.892 0.80366765 77 50
- 200 721.16898 -1411.95 0.80366765 84 66
-Loop time of 107.389 on 1 procs for 200 steps with 35200 atoms
+ 100 697.22819 -4624.0512 0.80366765 57 22
+ 150 723.60507 -17175.571 0.80366765 76 48
+ 200 736.71277 -12961.963 0.80366765 84 64
+Loop time of 102.825 on 1 procs for 200 steps with 35200 atoms
-Performance: 0.161 ns/day, 149.151 hours/ns, 1.862 timesteps/s
+Performance: 0.168 ns/day, 142.812 hours/ns, 1.945 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 27.191 | 27.191 | 27.191 | 0.0 | 25.32
-Bond | 11.46 | 11.46 | 11.46 | 0.0 | 10.67
-Kspace | 4.2507 | 4.2507 | 4.2507 | 0.0 | 3.96
-Neigh | 55.544 | 55.544 | 55.544 | 0.0 | 51.72
-Comm | 0.41715 | 0.41715 | 0.41715 | 0.0 | 0.39
-Output | 0.0011044 | 0.0011044 | 0.0011044 | 0.0 | 0.00
-Modify | 8.4756 | 8.4756 | 8.4756 | 0.0 | 7.89
-Other | | 0.04897 | | | 0.05
+Pair | 27.193 | 27.193 | 27.193 | 0.0 | 26.45
+Bond | 11.324 | 11.324 | 11.324 | 0.0 | 11.01
+Kspace | 4.1878 | 4.1878 | 4.1878 | 0.0 | 4.07
+Neigh | 54.724 | 54.724 | 54.724 | 0.0 | 53.22
+Comm | 0.40662 | 0.40662 | 0.40662 | 0.0 | 0.40
+Output | 0.0011101 | 0.0011101 | 0.0011101 | 0.0 | 0.00
+Modify | 4.9422 | 4.9422 | 4.9422 | 0.0 | 4.81
+Other | | 0.04545 | | | 0.04
Nlocal: 35200 ave 35200 max 35200 min
Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost: 38406 ave 38406 max 38406 min
+Nghost: 38403 ave 38403 max 38403 min
Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs: 6.92787e+06 ave 6.92787e+06 max 6.92787e+06 min
+Neighs: 6.9281e+06 ave 6.9281e+06 max 6.9281e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0
-Total # of neighbors = 6927872
-Ave neighs/atom = 196.815
-Ave special neighs/atom = 9.83489
+Total # of neighbors = 6928101
+Ave neighs/atom = 196.821
+Ave special neighs/atom = 9.83727
Neighbor list builds = 200
Dangerous builds = 0
# write_restart restart_longrun
# write_data restart_longrun.data
-Total wall time: 0:01:48
+
+Please see the log.cite file for references relevant to this simulation
+
+Total wall time: 0:01:43
diff --git a/examples/USER/misc/bond_react/nylon,6-6_melt/log.20Apr18.large_nylon_melt.g++.4 b/examples/USER/misc/bond_react/nylon,6-6_melt/log.20Apr18.large_nylon_melt.g++.4
index 992a97e77e..cc0dda60c7 100644
--- a/examples/USER/misc/bond_react/nylon,6-6_melt/log.20Apr18.large_nylon_melt.g++.4
+++ b/examples/USER/misc/bond_react/nylon,6-6_melt/log.20Apr18.large_nylon_melt.g++.4
@@ -84,7 +84,9 @@ thermo 50
# dump 1 all xyz 100 test_vis.xyz
-fix myrxns all bond/react stabilization yes statted_grp .03 react rxn1 all 1 2.9 mol1 mol2 rxn1_stp1_map react rxn2 all 1 5 mol3 mol4 rxn1_stp2_map
+fix myrxns all bond/react stabilization yes statted_grp .03 react rxn1 all 1 0.0 2.9 mol1 mol2 rxn1_stp1_map react rxn2 all 1 0.0 5.0 mol3 mol4 rxn1_stp2_map
+WARNING: An atom in 'react #1' changes bond connectivity but not atom type (../fix_bond_react.cpp:1489)
+WARNING: An atom in 'react #2' changes bond connectivity but not atom type (../fix_bond_react.cpp:1489)
dynamic group bond_react_MASTER_group defined
dynamic group statted_grp defined
dynamic group bond_react_MASTER_group defined
@@ -132,39 +134,42 @@ Per MPI rank memory allocation (min/avg/max) = 81.11 | 81.13 | 81.15 Mbytes
Step Temp Press Density f_myrxns[1] f_myrxns[2]
0 800 3666.3948 0.80366765 0 0
50 673.95238 -9670.9169 0.80366765 31 0
- 100 693.69241 -4696.4359 0.80366765 57 22
- 150 715.43654 -14742.205 0.80366765 77 50
- 200 721.1906 -1411.4303 0.80366765 84 66
-Loop time of 56.2311 on 4 procs for 200 steps with 35200 atoms
+ 100 697.22819 -4624.0512 0.80366765 57 22
+ 150 724.40407 -17166.729 0.80366765 76 49
+ 200 737.28582 -12968.224 0.80366765 84 65
+Loop time of 51.171 on 4 procs for 200 steps with 35200 atoms
-Performance: 0.307 ns/day, 78.099 hours/ns, 3.557 timesteps/s
-99.1% CPU use with 4 MPI tasks x 1 OpenMP threads
+Performance: 0.338 ns/day, 71.071 hours/ns, 3.908 timesteps/s
+98.4% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 13.86 | 14.034 | 14.406 | 5.8 | 24.96
-Bond | 5.5592 | 5.5952 | 5.6492 | 1.4 | 9.95
-Kspace | 2.3969 | 2.7523 | 2.9203 | 12.5 | 4.89
-Neigh | 27.265 | 27.268 | 27.271 | 0.0 | 48.49
-Comm | 0.75523 | 0.77355 | 0.79381 | 1.7 | 1.38
-Output | 0.00051904 | 0.0007363 | 0.0013669 | 0.0 | 0.00
-Modify | 5.7629 | 5.7634 | 5.7641 | 0.0 | 10.25
-Other | | 0.04441 | | | 0.08
-
-Nlocal: 8800 ave 8912 max 8666 min
-Histogram: 1 0 0 1 0 0 0 0 1 1
-Nghost: 18358.8 ave 18432 max 18189 min
-Histogram: 1 0 0 0 0 0 0 0 1 2
-Neighs: 1.73197e+06 ave 1.77209e+06 max 1.68475e+06 min
+Pair | 12.926 | 13.247 | 13.493 | 6.7 | 25.89
+Bond | 5.2132 | 5.2733 | 5.3367 | 1.9 | 10.31
+Kspace | 2.3601 | 2.6534 | 3.0067 | 16.0 | 5.19
+Neigh | 25.93 | 25.934 | 25.937 | 0.1 | 50.68
+Comm | 0.73273 | 0.75464 | 0.78505 | 2.3 | 1.47
+Output | 0.00045228 | 0.00067407 | 0.0013323 | 0.0 | 0.00
+Modify | 3.2682 | 3.2686 | 3.2692 | 0.0 | 6.39
+Other | | 0.03995 | | | 0.08
+
+Nlocal: 8800 ave 8913 max 8652 min
+Histogram: 1 0 0 0 1 0 0 0 1 1
+Nghost: 18366 ave 18461 max 18190 min
+Histogram: 1 0 0 0 0 0 0 1 1 1
+Neighs: 1.73203e+06 ave 1.77261e+06 max 1.68165e+06 min
Histogram: 1 0 1 0 0 0 0 0 0 2
-Total # of neighbors = 6927873
-Ave neighs/atom = 196.815
-Ave special neighs/atom = 9.83489
+Total # of neighbors = 6928132
+Ave neighs/atom = 196.822
+Ave special neighs/atom = 9.83608
Neighbor list builds = 200
Dangerous builds = 0
# write_restart restart_longrun
# write_data restart_longrun.data
-Total wall time: 0:00:57
+
+Please see the log.cite file for references relevant to this simulation
+
+Total wall time: 0:00:52
diff --git a/examples/USER/misc/bond_react/tiny_nylon/log.20Apr18.tiny_nylon.g++.1 b/examples/USER/misc/bond_react/tiny_nylon/log.20Apr18.tiny_nylon.g++.1
index a65a5306f3..344439f94c 100644
--- a/examples/USER/misc/bond_react/tiny_nylon/log.20Apr18.tiny_nylon.g++.1
+++ b/examples/USER/misc/bond_react/tiny_nylon/log.20Apr18.tiny_nylon.g++.1
@@ -85,7 +85,9 @@ thermo 50
# dump 1 all xyz 1 test_vis.xyz
-fix myrxns all bond/react stabilization yes statted_grp .03 react rxn1 all 1 2.9 mol1 mol2 rxn1_stp1_map react rxn2 all 1 5 mol3 mol4 rxn1_stp2_map
+fix myrxns all bond/react stabilization yes statted_grp .03 react rxn1 all 1 0.0 2.9 mol1 mol2 rxn1_stp1_map react rxn2 all 1 0.0 5.0 mol3 mol4 rxn1_stp2_map
+WARNING: An atom in 'react #1' changes bond connectivity but not atom type (../fix_bond_react.cpp:1489)
+WARNING: An atom in 'react #2' changes bond connectivity but not atom type (../fix_bond_react.cpp:1489)
dynamic group bond_react_MASTER_group defined
dynamic group statted_grp defined
dynamic group bond_react_MASTER_group defined
@@ -131,235 +133,238 @@ Per MPI rank memory allocation (min/avg/max) = 33.34 | 33.34 | 33.34 Mbytes
Step Temp Press Density f_myrxns[1] f_myrxns[2]
0 300 346.78165 0.0034851739 0 0
50 296.70408 -51.30066 0.0034851739 1 0
- 100 275.26011 39.120329 0.0034851739 1 1
- 150 438.68516 35.257539 0.0034851739 1 1
- 200 394.48971 15.444537 0.0034851739 1 1
- 250 356.00369 50.185792 0.0034851739 1 1
- 300 301.25816 -26.891497 0.0034851739 1 1
- 350 279.17264 12.694513 0.0034851739 1 1
- 400 248.71641 10.684558 0.0034851739 1 1
- 450 240.30602 12.963034 0.0034851739 1 1
- 500 252.71279 0.91620356 0.0034851739 1 1
- 550 300.56824 18.541436 0.0034851739 1 1
- 600 306.46441 -1.9736081 0.0034851739 1 1
- 650 336.4537 21.474831 0.0034851739 1 1
- 700 323.46217 8.486376 0.0034851739 1 1
- 750 271.87146 5.9615231 0.0034851739 1 1
- 800 268.43041 36.676068 0.0034851739 1 1
- 850 269.02683 7.6295416 0.0034851739 1 1
- 900 282.03605 -1.4688833 0.0034851739 1 1
- 950 243.69136 -22.771489 0.0034851739 1 1
- 1000 285.01348 17.925748 0.0034851739 1 1
- 1050 383.47985 0.70536985 0.0034851739 1 1
- 1100 368.97167 -4.3046933 0.0034851739 1 1
- 1150 373.64459 6.3491837 0.0034851739 1 1
- 1200 332.90575 -36.501095 0.0034851739 1 1
- 1250 314.04078 -13.382767 0.0034851739 1 1
- 1300 305.84166 4.7713641 0.0034851739 1 1
- 1350 286.22145 37.621803 0.0034851739 1 1
- 1400 265.52855 23.621002 0.0034851739 1 1
- 1450 281.807 -31.266828 0.0034851739 1 1
- 1500 275.33855 33.495565 0.0034851739 1 1
- 1550 273.04973 -22.913871 0.0034851739 1 1
- 1600 308.18478 -17.98151 0.0034851739 1 1
- 1650 333.27664 28.987529 0.0034851739 1 1
- 1700 296.16091 -1.1440455 0.0034851739 1 1
- 1750 365.75611 34.574845 0.0034851739 1 1
- 1800 292.83503 -33.199654 0.0034851739 1 1
- 1850 261.50282 42.608703 0.0034851739 1 1
- 1900 315.14188 -31.058803 0.0034851739 1 1
- 1950 335.12895 12.40597 0.0034851739 1 1
- 2000 278.08586 -5.3178633 0.0034851739 1 1
- 2050 283.23847 -3.3974302 0.0034851739 1 1
- 2100 281.38904 0.70263324 0.0034851739 1 1
- 2150 302.23197 23.372316 0.0034851739 1 1
- 2200 337.49259 -4.8716803 0.0034851739 1 1
- 2250 409.64134 -12.043721 0.0034851739 1 1
- 2300 309.21764 -21.824645 0.0034851739 1 1
- 2350 290.97879 18.690281 0.0034851739 1 1
- 2400 341.816 -16.967741 0.0034851739 1 1
- 2450 310.28034 27.375518 0.0034851739 1 1
- 2500 248.89429 17.061192 0.0034851739 1 1
- 2550 273.10927 0.10481657 0.0034851739 1 1
- 2600 289.56101 -9.7239939 0.0034851739 1 1
- 2650 298.99719 -33.140576 0.0034851739 1 1
- 2700 326.05198 -24.509827 0.0034851739 1 1
- 2750 319.20612 24.305526 0.0034851739 1 1
- 2800 304.8715 -15.076941 0.0034851739 1 1
- 2850 374.38923 2.0874883 0.0034851739 1 1
- 2900 354.01554 -20.595102 0.0034851739 1 1
- 2950 289.89296 48.39731 0.0034851739 1 1
- 3000 312.10013 -8.5105997 0.0034851739 1 1
- 3050 296.97004 -31.008446 0.0034851739 1 1
- 3100 251.72228 35.710197 0.0034851739 1 1
- 3150 315.35895 -43.331536 0.0034851739 1 1
- 3200 334.67773 13.331058 0.0034851739 1 1
- 3250 308.1669 37.236121 0.0034851739 1 1
- 3300 329.47601 30.798598 0.0034851739 1 1
- 3350 299.40055 2.0785585 0.0034851739 1 1
- 3400 272.41031 32.744922 0.0034851739 1 1
- 3450 279.34594 -26.181793 0.0034851739 1 1
- 3500 288.89969 8.935052 0.0034851739 1 1
- 3550 253.4967 9.7244709 0.0034851739 1 1
- 3600 294.83266 19.33305 0.0034851739 1 1
- 3650 290.23794 -5.4939069 0.0034851739 1 1
- 3700 332.5222 -29.834229 0.0034851739 1 1
- 3750 364.63024 20.706191 0.0034851739 1 1
- 3800 295.3842 -6.9434004 0.0034851739 1 1
- 3850 346.84424 37.796066 0.0034851739 1 1
- 3900 265.67286 -0.31628068 0.0034851739 1 1
- 3950 260.455 -2.2571902 0.0034851739 1 1
- 4000 259.82636 -2.2286205 0.0034851739 1 1
- 4050 257.79848 24.520293 0.0034851739 1 1
- 4100 295.58626 -0.42318936 0.0034851739 1 1
- 4150 265.81353 -49.092436 0.0034851739 1 1
- 4200 302.10333 51.715259 0.0034851739 1 1
- 4250 258.98448 -4.8516655 0.0034851739 1 1
- 4300 327.83401 33.717282 0.0034851739 1 1
- 4350 311.59571 23.580382 0.0034851739 1 1
- 4400 300.64237 -31.866661 0.0034851739 1 1
- 4450 294.15643 -0.11927421 0.0034851739 1 1
- 4500 299.83605 -17.560873 0.0034851739 1 1
- 4550 326.83265 32.818482 0.0034851739 1 1
- 4600 260.39068 -8.0567902 0.0034851739 1 1
- 4650 247.93553 19.462991 0.0034851739 1 1
- 4700 214.22252 -34.118303 0.0034851739 1 1
- 4750 203.15329 27.356205 0.0034851739 1 1
- 4800 257.761 -10.407989 0.0034851739 1 1
- 4850 307.1923 11.71101 0.0034851739 1 1
- 4900 319.00942 4.7808306 0.0034851739 1 1
- 4950 282.23989 24.996151 0.0034851739 1 1
- 5000 311.53284 -3.0012665 0.0034851739 1 1
- 5050 317.58212 32.567832 0.0034851739 1 1
- 5100 267.51501 -47.695087 0.0034851739 1 1
- 5150 260.19048 29.046388 0.0034851739 1 1
- 5200 239.83552 -5.4890385 0.0034851739 1 1
- 5250 234.8852 -18.172633 0.0034851739 1 1
- 5300 236.43277 -39.06212 0.0034851739 1 1
- 5350 280.90079 -2.6932923 0.0034851739 1 1
- 5400 316.65266 23.071362 0.0034851739 1 1
- 5450 345.63226 19.573323 0.0034851739 1 1
- 5500 384.57334 41.507217 0.0034851739 1 1
- 5550 317.14278 9.6992897 0.0034851739 1 1
- 5600 279.93243 -12.076895 0.0034851739 1 1
- 5650 268.06471 1.6196401 0.0034851739 1 1
- 5700 271.85714 -40.378455 0.0034851739 1 1
- 5750 313.88363 10.722639 0.0034851739 1 1
- 5800 281.54495 31.914889 0.0034851739 1 1
- 5850 293.34821 -8.3154922 0.0034851739 1 1
- 5900 249.25216 -17.307353 0.0034851739 1 1
- 5950 268.18639 -4.7222512 0.0034851739 1 1
- 6000 302.99398 -52.615528 0.0034851739 1 1
- 6050 314.57931 34.51318 0.0034851739 1 1
- 6100 345.70348 30.334721 0.0034851739 1 1
- 6150 316.59329 31.862519 0.0034851739 1 1
- 6200 317.85346 -32.235221 0.0034851739 1 1
- 6250 282.97676 0.2936745 0.0034851739 1 1
- 6300 267.91814 19.265567 0.0034851739 1 1
- 6350 226.20967 -13.093547 0.0034851739 1 1
- 6400 307.73316 17.439598 0.0034851739 1 1
- 6450 292.16253 -23.275163 0.0034851739 1 1
- 6500 335.05939 26.936463 0.0034851739 1 1
- 6550 380.73546 19.532416 0.0034851739 1 1
- 6600 373.0103 30.879532 0.0034851739 1 1
- 6650 335.37975 -2.1762828 0.0034851739 1 1
- 6700 298.94272 -10.578587 0.0034851739 1 1
- 6750 255.11531 -50.576215 0.0034851739 1 1
- 6800 222.87459 3.0499548 0.0034851739 1 1
- 6850 268.57213 -43.675945 0.0034851739 1 1
- 6900 260.3024 4.7483005 0.0034851739 1 1
- 6950 289.15855 31.62106 0.0034851739 1 1
- 7000 289.11874 21.635533 0.0034851739 1 1
- 7050 361.08776 22.445996 0.0034851739 1 1
- 7100 368.95003 4.8383881 0.0034851739 1 1
- 7150 331.47448 -36.200495 0.0034851739 1 1
- 7200 304.7251 13.982693 0.0034851739 1 1
- 7250 284.09747 0.53758275 0.0034851739 1 1
- 7300 269.17023 -41.571482 0.0034851739 1 1
- 7350 222.07071 25.564662 0.0034851739 1 1
- 7400 304.09598 15.482955 0.0034851739 1 1
- 7450 298.78752 -7.4335841 0.0034851739 1 1
- 7500 328.78697 14.666097 0.0034851739 1 1
- 7550 347.07038 -37.165295 0.0034851739 1 1
- 7600 362.85673 20.52268 0.0034851739 1 1
- 7650 347.15141 2.3383775 0.0034851739 1 1
- 7700 262.10132 33.898374 0.0034851739 1 1
- 7750 275.84724 -33.534813 0.0034851739 1 1
- 7800 281.14075 -18.284372 0.0034851739 1 1
- 7850 264.83337 -30.580199 0.0034851739 1 1
- 7900 257.35275 -35.080567 0.0034851739 1 1
- 7950 286.32446 26.594779 0.0034851739 1 1
- 8000 248.36889 15.605894 0.0034851739 1 1
- 8050 292.55015 28.811985 0.0034851739 1 1
- 8100 312.47888 0.83990451 0.0034851739 1 1
- 8150 285.58532 -15.258185 0.0034851739 1 1
- 8200 292.22819 -38.233195 0.0034851739 1 1
- 8250 321.6208 -19.052143 0.0034851739 1 1
- 8300 319.41332 54.97437 0.0034851739 1 1
- 8350 307.95647 32.009591 0.0034851739 1 1
- 8400 345.58105 8.8535539 0.0034851739 1 1
- 8450 357.75168 12.416896 0.0034851739 1 1
- 8500 370.049 4.3288665 0.0034851739 1 1
- 8550 360.62882 12.618614 0.0034851739 1 1
- 8600 290.10834 -4.8081765 0.0034851739 1 1
- 8650 297.7575 -5.1976816 0.0034851739 1 1
- 8700 286.57505 -31.469549 0.0034851739 1 1
- 8750 307.77059 19.338001 0.0034851739 1 1
- 8800 231.68316 12.159459 0.0034851739 1 1
- 8850 329.13623 -8.7262592 0.0034851739 1 1
- 8900 286.40715 10.326025 0.0034851739 1 1
- 8950 339.43101 2.7809618 0.0034851739 1 1
- 9000 402.53799 19.481869 0.0034851739 1 1
- 9050 349.56449 -4.8450179 0.0034851739 1 1
- 9100 307.64739 16.889327 0.0034851739 1 1
- 9150 276.54451 -34.808372 0.0034851739 1 1
- 9200 233.18668 4.9409791 0.0034851739 1 1
- 9250 266.48384 -19.850366 0.0034851739 1 1
- 9300 289.14808 13.520201 0.0034851739 1 1
- 9350 295.08335 17.156468 0.0034851739 1 1
- 9400 338.08757 -31.112278 0.0034851739 1 1
- 9450 336.64739 -25.697747 0.0034851739 1 1
- 9500 338.10622 1.9241797 0.0034851739 1 1
- 9550 294.82158 -12.043972 0.0034851739 1 1
- 9600 268.9836 12.235553 0.0034851739 1 1
- 9650 279.6269 28.710734 0.0034851739 1 1
- 9700 279.88562 -10.865604 0.0034851739 1 1
- 9750 287.56565 12.975819 0.0034851739 1 1
- 9800 278.39949 4.2088595 0.0034851739 1 1
- 9850 307.61259 9.341169 0.0034851739 1 1
- 9900 317.53581 2.3948493 0.0034851739 1 1
- 9950 332.52938 -14.809185 0.0034851739 1 1
- 10000 401.93365 -7.637581 0.0034851739 1 1
-Loop time of 1.94139 on 1 procs for 10000 steps with 44 atoms
+ 100 274.25324 46.715512 0.0034851739 1 1
+ 150 471.61579 31.321598 0.0034851739 1 1
+ 200 362.87766 42.061118 0.0034851739 1 1
+ 250 367.58058 65.303109 0.0034851739 1 1
+ 300 372.38236 -52.421725 0.0034851739 1 1
+ 350 297.69957 17.869945 0.0034851739 1 1
+ 400 258.30433 49.19156 0.0034851739 1 1
+ 450 253.34384 -5.8162637 0.0034851739 1 1
+ 500 269.96465 -43.337517 0.0034851739 1 1
+ 550 303.23718 10.180246 0.0034851739 1 1
+ 600 329.59579 -48.97461 0.0034851739 1 1
+ 650 350.42568 50.983183 0.0034851739 1 1
+ 700 342.03272 35.43465 0.0034851739 1 1
+ 750 269.23405 -41.873166 0.0034851739 1 1
+ 800 245.15025 13.953092 0.0034851739 1 1
+ 850 257.85421 -3.1492141 0.0034851739 1 1
+ 900 316.15644 7.7798301 0.0034851739 1 1
+ 950 299.9124 -15.77014 0.0034851739 1 1
+ 1000 302.89968 -17.049693 0.0034851739 1 1
+ 1050 308.91651 71.84632 0.0034851739 1 1
+ 1100 348.43932 -18.742012 0.0034851739 1 1
+ 1150 309.03036 50.536311 0.0034851739 1 1
+ 1200 318.9761 -16.905746 0.0034851739 1 1
+ 1250 320.42806 -0.057975092 0.0034851739 1 1
+ 1300 289.7824 18.200772 0.0034851739 1 1
+ 1350 284.79836 -9.1978427 0.0034851739 1 1
+ 1400 325.43292 42.082833 0.0034851739 1 1
+ 1450 261.5041 -37.823325 0.0034851739 1 1
+ 1500 298.88723 -5.1647385 0.0034851739 1 1
+ 1550 291.37403 -7.7764201 0.0034851739 1 1
+ 1600 293.83475 22.2458 0.0034851739 1 1
+ 1650 293.80611 24.202512 0.0034851739 1 1
+ 1700 291.70205 -23.397884 0.0034851739 1 1
+ 1750 292.32437 -10.671214 0.0034851739 1 1
+ 1800 302.01367 -11.671025 0.0034851739 1 1
+ 1850 322.1651 24.438331 0.0034851739 1 1
+ 1900 310.45076 45.343592 0.0034851739 1 1
+ 1950 325.91745 -19.847809 0.0034851739 1 1
+ 2000 276.89662 63.387098 0.0034851739 1 1
+ 2050 311.33783 -24.683247 0.0034851739 1 1
+ 2100 346.2336 -27.526891 0.0034851739 1 1
+ 2150 345.30604 -15.722411 0.0034851739 1 1
+ 2200 346.7718 -17.857633 0.0034851739 1 1
+ 2250 304.28676 -1.9965581 0.0034851739 1 1
+ 2300 322.56372 -31.786868 0.0034851739 1 1
+ 2350 282.64326 6.1982735 0.0034851739 1 1
+ 2400 286.65759 -63.207781 0.0034851739 1 1
+ 2450 257.05528 32.931491 0.0034851739 1 1
+ 2500 283.64386 26.912373 0.0034851739 1 1
+ 2550 299.54005 27.277039 0.0034851739 1 1
+ 2600 283.92503 14.660972 0.0034851739 1 1
+ 2650 321.93453 -18.977358 0.0034851739 1 1
+ 2700 376.7189 31.826935 0.0034851739 1 1
+ 2750 372.20075 -32.821697 0.0034851739 1 1
+ 2800 361.40604 83.035183 0.0034851739 1 1
+ 2850 332.27269 -23.927452 0.0034851739 1 1
+ 2900 331.14638 -0.12328446 0.0034851739 1 1
+ 2950 303.67489 -24.078857 0.0034851739 1 1
+ 3000 311.40462 21.563537 0.0034851739 1 1
+ 3050 284.72849 -23.849667 0.0034851739 1 1
+ 3100 303.48477 39.347763 0.0034851739 1 1
+ 3150 264.2739 -0.22299879 0.0034851739 1 1
+ 3200 300.03351 31.545323 0.0034851739 1 1
+ 3250 288.56663 5.7225228 0.0034851739 1 1
+ 3300 200.13238 -31.239655 0.0034851739 1 1
+ 3350 231.32512 16.631728 0.0034851739 1 1
+ 3400 260.57402 2.1717992 0.0034851739 1 1
+ 3450 301.47128 -42.210623 0.0034851739 1 1
+ 3500 321.77414 40.074365 0.0034851739 1 1
+ 3550 353.21858 28.387783 0.0034851739 1 1
+ 3600 331.45989 -57.800858 0.0034851739 1 1
+ 3650 303.88123 44.86596 0.0034851739 1 1
+ 3700 329.73833 -0.80615652 0.0034851739 1 1
+ 3750 297.55588 -0.49626039 0.0034851739 1 1
+ 3800 286.38794 -10.010003 0.0034851739 1 1
+ 3850 290.17417 -43.51187 0.0034851739 1 1
+ 3900 247.88933 51.23735 0.0034851739 1 1
+ 3950 332.31324 -18.194985 0.0034851739 1 1
+ 4000 325.56802 18.402825 0.0034851739 1 1
+ 4050 338.37593 36.430977 0.0034851739 1 1
+ 4100 370.95478 39.290285 0.0034851739 1 1
+ 4150 348.47859 -7.0779678 0.0034851739 1 1
+ 4200 241.30632 -33.371788 0.0034851739 1 1
+ 4250 242.17258 -9.986197 0.0034851739 1 1
+ 4300 300.85311 -7.9244294 0.0034851739 1 1
+ 4350 273.15684 -21.257283 0.0034851739 1 1
+ 4400 305.77463 -5.8720722 0.0034851739 1 1
+ 4450 314.97697 45.0373 0.0034851739 1 1
+ 4500 310.77723 16.958773 0.0034851739 1 1
+ 4550 302.1742 12.156862 0.0034851739 1 1
+ 4600 319.74799 6.84889 0.0034851739 1 1
+ 4650 270.86805 -13.767905 0.0034851739 1 1
+ 4700 249.81731 -31.197487 0.0034851739 1 1
+ 4750 285.86481 -9.8916364 0.0034851739 1 1
+ 4800 233.98321 7.1338571 0.0034851739 1 1
+ 4850 302.60551 49.262889 0.0034851739 1 1
+ 4900 316.55056 34.663247 0.0034851739 1 1
+ 4950 357.32741 11.583006 0.0034851739 1 1
+ 5000 400.21045 -8.1781061 0.0034851739 1 1
+ 5050 390.01845 -20.490275 0.0034851739 1 1
+ 5100 378.84247 -41.328757 0.0034851739 1 1
+ 5150 324.02038 -15.023862 0.0034851739 1 1
+ 5200 262.08429 10.937354 0.0034851739 1 1
+ 5250 255.75508 16.381455 0.0034851739 1 1
+ 5300 277.84989 40.68232 0.0034851739 1 1
+ 5350 302.92832 9.1989494 0.0034851739 1 1
+ 5400 283.7196 -1.6584671 0.0034851739 1 1
+ 5450 300.71266 -4.7030295 0.0034851739 1 1
+ 5500 343.5499 -0.30550044 0.0034851739 1 1
+ 5550 369.51271 21.691649 0.0034851739 1 1
+ 5600 372.69789 -38.67994 0.0034851739 1 1
+ 5650 327.41266 11.352137 0.0034851739 1 1
+ 5700 278.98614 -23.827304 0.0034851739 1 1
+ 5750 308.30054 -20.756187 0.0034851739 1 1
+ 5800 341.45594 28.058441 0.0034851739 1 1
+ 5850 322.97844 -10.731921 0.0034851739 1 1
+ 5900 304.53591 32.825279 0.0034851739 1 1
+ 5950 287.1752 -36.780091 0.0034851739 1 1
+ 6000 296.52681 18.781896 0.0034851739 1 1
+ 6050 314.25442 15.992829 0.0034851739 1 1
+ 6100 313.86576 3.4342714 0.0034851739 1 1
+ 6150 325.64196 32.392039 0.0034851739 1 1
+ 6200 367.42931 -27.160706 0.0034851739 1 1
+ 6250 369.30798 39.020934 0.0034851739 1 1
+ 6300 328.92285 -23.175157 0.0034851739 1 1
+ 6350 305.63077 4.9024453 0.0034851739 1 1
+ 6400 241.70341 -13.676629 0.0034851739 1 1
+ 6450 265.66717 2.40612 0.0034851739 1 1
+ 6500 249.36037 13.420255 0.0034851739 1 1
+ 6550 294.53814 10.853462 0.0034851739 1 1
+ 6600 308.2025 18.995308 0.0034851739 1 1
+ 6650 305.43797 -49.56785 0.0034851739 1 1
+ 6700 320.27344 11.336281 0.0034851739 1 1
+ 6750 321.78666 -23.463899 0.0034851739 1 1
+ 6800 303.40388 7.6224553 0.0034851739 1 1
+ 6850 297.18966 51.52256 0.0034851739 1 1
+ 6900 284.18909 -8.4947203 0.0034851739 1 1
+ 6950 331.03663 13.233655 0.0034851739 1 1
+ 7000 311.37928 -43.265479 0.0034851739 1 1
+ 7050 286.81661 -14.174683 0.0034851739 1 1
+ 7100 302.84119 12.048954 0.0034851739 1 1
+ 7150 297.19357 -43.111968 0.0034851739 1 1
+ 7200 332.47359 26.048249 0.0034851739 1 1
+ 7250 262.70677 41.176242 0.0034851739 1 1
+ 7300 250.61405 -23.413982 0.0034851739 1 1
+ 7350 296.91117 35.88133 0.0034851739 1 1
+ 7400 245.09229 -13.447194 0.0034851739 1 1
+ 7450 272.28131 -23.322585 0.0034851739 1 1
+ 7500 209.04985 13.871239 0.0034851739 1 1
+ 7550 255.00955 4.9325621 0.0034851739 1 1
+ 7600 312.30937 -37.368274 0.0034851739 1 1
+ 7650 305.65903 55.245496 0.0034851739 1 1
+ 7700 325.09504 -18.347711 0.0034851739 1 1
+ 7750 363.28282 -22.479686 0.0034851739 1 1
+ 7800 350.17429 26.849547 0.0034851739 1 1
+ 7850 271.70853 -17.764575 0.0034851739 1 1
+ 7900 272.66484 -11.701967 0.0034851739 1 1
+ 7950 298.60202 -12.765675 0.0034851739 1 1
+ 8000 274.58852 49.641532 0.0034851739 1 1
+ 8050 304.72347 -0.55414183 0.0034851739 1 1
+ 8100 328.30757 -39.861301 0.0034851739 1 1
+ 8150 406.67601 2.8999409 0.0034851739 1 1
+ 8200 332.20083 -51.217399 0.0034851739 1 1
+ 8250 354.50609 53.128769 0.0034851739 1 1
+ 8300 337.2758 20.68562 0.0034851739 1 1
+ 8350 361.89708 -54.185869 0.0034851739 1 1
+ 8400 305.63496 24.058529 0.0034851739 1 1
+ 8450 303.27461 4.304683 0.0034851739 1 1
+ 8500 253.53694 -10.909021 0.0034851739 1 1
+ 8550 277.03017 23.241479 0.0034851739 1 1
+ 8600 291.41844 -22.240665 0.0034851739 1 1
+ 8650 307.85368 31.919587 0.0034851739 1 1
+ 8700 309.19724 0.53529642 0.0034851739 1 1
+ 8750 354.6583 11.565515 0.0034851739 1 1
+ 8800 329.78598 19.5996 0.0034851739 1 1
+ 8850 240.79198 21.803515 0.0034851739 1 1
+ 8900 318.40749 -59.816923 0.0034851739 1 1
+ 8950 308.47211 -57.808635 0.0034851739 1 1
+ 9000 271.51207 50.943482 0.0034851739 1 1
+ 9050 249.4005 6.7529187 0.0034851739 1 1
+ 9100 221.8772 47.196092 0.0034851739 1 1
+ 9150 297.9351 4.0058184 0.0034851739 1 1
+ 9200 274.85051 -24.774393 0.0034851739 1 1
+ 9250 336.04757 5.3799028 0.0034851739 1 1
+ 9300 380.44956 -22.389381 0.0034851739 1 1
+ 9350 336.9824 23.050616 0.0034851739 1 1
+ 9400 304.46425 32.530218 0.0034851739 1 1
+ 9450 317.55591 -22.265425 0.0034851739 1 1
+ 9500 323.70901 -7.0159787 0.0034851739 1 1
+ 9550 316.07308 28.062131 0.0034851739 1 1
+ 9600 262.74608 -0.78519192 0.0034851739 1 1
+ 9650 271.55045 -21.430123 0.0034851739 1 1
+ 9700 239.6022 14.483637 0.0034851739 1 1
+ 9750 338.1437 -0.72765302 0.0034851739 1 1
+ 9800 334.50189 19.495144 0.0034851739 1 1
+ 9850 354.87554 19.272719 0.0034851739 1 1
+ 9900 334.02141 -22.393457 0.0034851739 1 1
+ 9950 293.63651 19.178873 0.0034851739 1 1
+ 10000 319.81736 21.904414 0.0034851739 1 1
+Loop time of 1.84987 on 1 procs for 10000 steps with 44 atoms
-Performance: 445.042 ns/day, 0.054 hours/ns, 5150.945 timesteps/s
-99.3% CPU use with 1 MPI tasks x 1 OpenMP threads
+Performance: 467.059 ns/day, 0.051 hours/ns, 5405.774 timesteps/s
+99.5% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.26479 | 0.26479 | 0.26479 | 0.0 | 13.64
-Bond | 0.76875 | 0.76875 | 0.76875 | 0.0 | 39.60
-Kspace | 0.32111 | 0.32111 | 0.32111 | 0.0 | 16.54
-Neigh | 0.41333 | 0.41333 | 0.41333 | 0.0 | 21.29
-Comm | 0.025956 | 0.025956 | 0.025956 | 0.0 | 1.34
-Output | 0.0043445 | 0.0043445 | 0.0043445 | 0.0 | 0.22
-Modify | 0.12526 | 0.12526 | 0.12526 | 0.0 | 6.45
-Other | | 0.01786 | | | 0.92
+Pair | 0.26152 | 0.26152 | 0.26152 | 0.0 | 14.14
+Bond | 0.74069 | 0.74069 | 0.74069 | 0.0 | 40.04
+Kspace | 0.30505 | 0.30505 | 0.30505 | 0.0 | 16.49
+Neigh | 0.39991 | 0.39991 | 0.39991 | 0.0 | 21.62
+Comm | 0.02261 | 0.02261 | 0.02261 | 0.0 | 1.22
+Output | 0.0034585 | 0.0034585 | 0.0034585 | 0.0 | 0.19
+Modify | 0.099979 | 0.099979 | 0.099979 | 0.0 | 5.40
+Other | | 0.01666 | | | 0.90
Nlocal: 44 ave 44 max 44 min
Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost: 62 ave 62 max 62 min
+Nghost: 44 ave 44 max 44 min
Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs: 812 ave 812 max 812 min
+Neighs: 823 ave 823 max 823 min
Histogram: 1 0 0 0 0 0 0 0 0 0
-Total # of neighbors = 812
-Ave neighs/atom = 18.4545
+Total # of neighbors = 823
+Ave neighs/atom = 18.7045
Ave special neighs/atom = 9.77273
Neighbor list builds = 10000
Dangerous builds = 0
# write_restart restart_longrun
# write_data restart_longrun.data
+
+Please see the log.cite file for references relevant to this simulation
+
Total wall time: 0:00:01
diff --git a/examples/USER/misc/bond_react/tiny_nylon/log.20Apr18.tiny_nylon.g++.4 b/examples/USER/misc/bond_react/tiny_nylon/log.20Apr18.tiny_nylon.g++.4
index dddc9f2801..377781f48f 100644
--- a/examples/USER/misc/bond_react/tiny_nylon/log.20Apr18.tiny_nylon.g++.4
+++ b/examples/USER/misc/bond_react/tiny_nylon/log.20Apr18.tiny_nylon.g++.4
@@ -85,7 +85,9 @@ thermo 50
# dump 1 all xyz 1 test_vis.xyz
-fix myrxns all bond/react stabilization yes statted_grp .03 react rxn1 all 1 2.9 mol1 mol2 rxn1_stp1_map react rxn2 all 1 5 mol3 mol4 rxn1_stp2_map
+fix myrxns all bond/react stabilization yes statted_grp .03 react rxn1 all 1 0.0 2.9 mol1 mol2 rxn1_stp1_map react rxn2 all 1 0.0 5.0 mol3 mol4 rxn1_stp2_map
+WARNING: An atom in 'react #1' changes bond connectivity but not atom type (../fix_bond_react.cpp:1489)
+WARNING: An atom in 'react #2' changes bond connectivity but not atom type (../fix_bond_react.cpp:1489)
dynamic group bond_react_MASTER_group defined
dynamic group statted_grp defined
dynamic group bond_react_MASTER_group defined
@@ -131,235 +133,238 @@ Per MPI rank memory allocation (min/avg/max) = 33.34 | 33.69 | 34.37 Mbytes
Step Temp Press Density f_myrxns[1] f_myrxns[2]
0 300 346.78165 0.0034851739 0 0
50 296.70408 -51.30066 0.0034851739 1 0
- 100 275.26011 39.120329 0.0034851739 1 1
- 150 438.68516 35.257539 0.0034851739 1 1
- 200 394.48971 15.444537 0.0034851739 1 1
- 250 356.00369 50.185792 0.0034851739 1 1
- 300 301.25816 -26.891497 0.0034851739 1 1
- 350 279.17264 12.694513 0.0034851739 1 1
- 400 248.71641 10.684558 0.0034851739 1 1
- 450 240.30602 12.963034 0.0034851739 1 1
- 500 252.71279 0.91620356 0.0034851739 1 1
- 550 300.56824 18.541436 0.0034851739 1 1
- 600 306.46441 -1.9736081 0.0034851739 1 1
- 650 336.4537 21.474831 0.0034851739 1 1
- 700 323.46217 8.486376 0.0034851739 1 1
- 750 271.87146 5.9615231 0.0034851739 1 1
- 800 268.43041 36.676068 0.0034851739 1 1
- 850 269.02683 7.6295416 0.0034851739 1 1
- 900 282.03605 -1.4688833 0.0034851739 1 1
- 950 243.69136 -22.771489 0.0034851739 1 1
- 1000 285.01348 17.925748 0.0034851739 1 1
- 1050 383.47985 0.70536985 0.0034851739 1 1
- 1100 368.97167 -4.3046933 0.0034851739 1 1
- 1150 373.64459 6.3491837 0.0034851739 1 1
- 1200 332.90575 -36.501095 0.0034851739 1 1
- 1250 314.04078 -13.382767 0.0034851739 1 1
- 1300 305.84166 4.7713641 0.0034851739 1 1
- 1350 286.22145 37.621803 0.0034851739 1 1
- 1400 265.52855 23.621002 0.0034851739 1 1
- 1450 281.807 -31.266828 0.0034851739 1 1
- 1500 275.33855 33.495565 0.0034851739 1 1
- 1550 273.04973 -22.913871 0.0034851739 1 1
- 1600 308.18478 -17.98151 0.0034851739 1 1
- 1650 333.27664 28.987529 0.0034851739 1 1
- 1700 296.16091 -1.1440455 0.0034851739 1 1
- 1750 365.75611 34.574845 0.0034851739 1 1
- 1800 292.83503 -33.199654 0.0034851739 1 1
- 1850 261.50282 42.608703 0.0034851739 1 1
- 1900 315.14188 -31.058803 0.0034851739 1 1
- 1950 335.12895 12.40597 0.0034851739 1 1
- 2000 278.08586 -5.3178633 0.0034851739 1 1
- 2050 283.23847 -3.3974302 0.0034851739 1 1
- 2100 281.38904 0.70263324 0.0034851739 1 1
- 2150 302.23197 23.372316 0.0034851739 1 1
- 2200 337.49259 -4.8716803 0.0034851739 1 1
- 2250 409.64134 -12.043721 0.0034851739 1 1
- 2300 309.21764 -21.824645 0.0034851739 1 1
- 2350 290.97879 18.690281 0.0034851739 1 1
- 2400 341.816 -16.967741 0.0034851739 1 1
- 2450 310.28034 27.375518 0.0034851739 1 1
- 2500 248.89429 17.061192 0.0034851739 1 1
- 2550 273.10927 0.1048166 0.0034851739 1 1
- 2600 289.56101 -9.7239939 0.0034851739 1 1
- 2650 298.99719 -33.140576 0.0034851739 1 1
- 2700 326.05198 -24.509827 0.0034851739 1 1
- 2750 319.20612 24.305526 0.0034851739 1 1
- 2800 304.8715 -15.076941 0.0034851739 1 1
- 2850 374.38923 2.0874883 0.0034851739 1 1
- 2900 354.01554 -20.595102 0.0034851739 1 1
- 2950 289.89296 48.39731 0.0034851739 1 1
- 3000 312.10013 -8.5105996 0.0034851739 1 1
- 3050 296.97004 -31.008446 0.0034851739 1 1
- 3100 251.72228 35.710197 0.0034851739 1 1
- 3150 315.35895 -43.331536 0.0034851739 1 1
- 3200 334.67773 13.331058 0.0034851739 1 1
- 3250 308.1669 37.236121 0.0034851739 1 1
- 3300 329.47601 30.798598 0.0034851739 1 1
- 3350 299.40055 2.0785585 0.0034851739 1 1
- 3400 272.41031 32.744921 0.0034851739 1 1
- 3450 279.34594 -26.181793 0.0034851739 1 1
- 3500 288.89969 8.935052 0.0034851739 1 1
- 3550 253.4967 9.724471 0.0034851739 1 1
- 3600 294.83266 19.33305 0.0034851739 1 1
- 3650 290.23794 -5.493907 0.0034851739 1 1
- 3700 332.5222 -29.83423 0.0034851739 1 1
- 3750 364.63024 20.706191 0.0034851739 1 1
- 3800 295.3842 -6.9434003 0.0034851739 1 1
- 3850 346.84424 37.796066 0.0034851739 1 1
- 3900 265.67286 -0.3162804 0.0034851739 1 1
- 3950 260.455 -2.2571901 0.0034851739 1 1
- 4000 259.82636 -2.2286207 0.0034851739 1 1
- 4050 257.79848 24.520293 0.0034851739 1 1
- 4100 295.58626 -0.42318895 0.0034851739 1 1
- 4150 265.81352 -49.092436 0.0034851739 1 1
- 4200 302.10333 51.715258 0.0034851739 1 1
- 4250 258.98448 -4.8516657 0.0034851739 1 1
- 4300 327.83401 33.717283 0.0034851739 1 1
- 4350 311.59571 23.580382 0.0034851739 1 1
- 4400 300.64237 -31.866661 0.0034851739 1 1
- 4450 294.15642 -0.11927262 0.0034851739 1 1
- 4500 299.83605 -17.560872 0.0034851739 1 1
- 4550 326.83265 32.818481 0.0034851739 1 1
- 4600 260.39068 -8.0567907 0.0034851739 1 1
- 4650 247.93553 19.462991 0.0034851739 1 1
- 4700 214.22252 -34.118304 0.0034851739 1 1
- 4750 203.15329 27.356204 0.0034851739 1 1
- 4800 257.761 -10.407986 0.0034851739 1 1
- 4850 307.1923 11.711008 0.0034851739 1 1
- 4900 319.00942 4.7808342 0.0034851739 1 1
- 4950 282.2399 24.996151 0.0034851739 1 1
- 5000 311.53284 -3.0012669 0.0034851739 1 1
- 5050 317.58213 32.56782 0.0034851739 1 1
- 5100 267.51502 -47.695103 0.0034851739 1 1
- 5150 260.19047 29.046394 0.0034851739 1 1
- 5200 239.8355 -5.4890372 0.0034851739 1 1
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-Loop time of 3.64332 on 4 procs for 10000 steps with 44 atoms
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+ 10000 319.25565 25.323846 0.0034851739 1 1
+Loop time of 3.55353 on 4 procs for 10000 steps with 44 atoms
-Performance: 237.146 ns/day, 0.101 hours/ns, 2744.751 timesteps/s
-94.5% CPU use with 4 MPI tasks x 1 OpenMP threads
+Performance: 243.139 ns/day, 0.099 hours/ns, 2814.105 timesteps/s
+93.4% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.0029962 | 0.10426 | 0.34564 | 43.9 | 2.86
-Bond | 0.005929 | 0.29803 | 0.95305 | 71.2 | 8.18
-Kspace | 0.83969 | 1.5992 | 1.9344 | 35.6 | 43.89
-Neigh | 0.65468 | 0.66443 | 0.67431 | 0.9 | 18.24
-Comm | 0.1727 | 0.23754 | 0.2745 | 8.0 | 6.52
-Output | 0.0048738 | 0.010774 | 0.028434 | 9.8 | 0.30
-Modify | 0.62478 | 0.70376 | 0.779 | 6.5 | 19.32
-Other | | 0.02531 | | | 0.69
+Pair | 0.0030422 | 0.10454 | 0.35211 | 44.8 | 2.94
+Bond | 0.0063896 | 0.29222 | 0.94356 | 71.3 | 8.22
+Kspace | 0.88508 | 1.6486 | 1.979 | 35.1 | 46.39
+Neigh | 0.61154 | 0.62212 | 0.63307 | 1.0 | 17.51
+Comm | 0.18944 | 0.24549 | 0.29196 | 7.9 | 6.91
+Output | 0.0050066 | 0.011804 | 0.032134 | 10.8 | 0.33
+Modify | 0.52282 | 0.60522 | 0.69588 | 7.9 | 17.03
+Other | | 0.02359 | | | 0.66
-Nlocal: 11 ave 40 max 0 min
-Histogram: 2 1 0 0 0 0 0 0 0 1
-Nghost: 36 ave 47 max 7 min
+Nlocal: 11 ave 44 max 0 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 33 ave 44 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 3
-Neighs: 203 ave 809 max 0 min
+Neighs: 205.75 ave 823 max 0 min
Histogram: 3 0 0 0 0 0 0 0 0 1
-Total # of neighbors = 812
-Ave neighs/atom = 18.4545
+Total # of neighbors = 823
+Ave neighs/atom = 18.7045
Ave special neighs/atom = 9.77273
Neighbor list builds = 10000
Dangerous builds = 0
# write_restart restart_longrun
# write_data restart_longrun.data
+
+Please see the log.cite file for references relevant to this simulation
+
Total wall time: 0:00:03
--
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