From 7d95943b7e2ddb500addba2f69e78d7821eed3b5 Mon Sep 17 00:00:00 2001 From: tc387 Date: Mon, 12 Apr 2021 01:46:39 -0500 Subject: [PATCH] increased bin size in example input file to avoid dangerous builds --- .../misc/charge_regulation/in.chreg-acid-real | 2 +- .../log.11Apr21.chreg-acid-real.g++.1 | 66 +++++++------- .../log.11Apr21.chreg-acid-real.g++.4 | 88 +++++++++---------- 3 files changed, 78 insertions(+), 78 deletions(-) diff --git a/examples/USER/misc/charge_regulation/in.chreg-acid-real b/examples/USER/misc/charge_regulation/in.chreg-acid-real index 195b163d96..d7225f33ea 100644 --- a/examples/USER/misc/charge_regulation/in.chreg-acid-real +++ b/examples/USER/misc/charge_regulation/in.chreg-acid-real @@ -2,7 +2,7 @@ units real atom_style charge -neighbor 3.0 bin +neighbor 10.0 bin read_data data.chreg-acid-real #real units diff --git a/examples/USER/misc/charge_regulation/log.11Apr21.chreg-acid-real.g++.1 b/examples/USER/misc/charge_regulation/log.11Apr21.chreg-acid-real.g++.1 index 3b766d662d..6e50ea5ef3 100644 --- a/examples/USER/misc/charge_regulation/log.11Apr21.chreg-acid-real.g++.1 +++ b/examples/USER/misc/charge_regulation/log.11Apr21.chreg-acid-real.g++.1 @@ -3,7 +3,7 @@ LAMMPS (10 Feb 2021) units real atom_style charge -neighbor 3.0 bin +neighbor 10.0 bin read_data data.chreg-acid-real Reading data file ... orthogonal box = (-180.00000 -180.00000 -180.00000) to (180.00000 180.00000 180.00000) @@ -83,16 +83,16 @@ WARNING: Neighbor exclusions used with KSpace solver may give inconsistent Coulo Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 93 - ghost atom cutoff = 93 - binsize = 46.5, bins = 8 8 8 + master list distance cutoff = 100 + ghost atom cutoff = 100 + binsize = 50, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lj/cut/coul/long, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard -Per MPI rank memory allocation (min/avg/max) = 3.707 | 3.707 | 3.707 Mbytes +Per MPI rank memory allocation (min/avg/max) = 3.708 | 3.708 | 3.708 Mbytes Step PotEng c_dtemp f_chareg[1] f_chareg[2] f_chareg[3] f_chareg[4] f_chareg[5] f_chareg[6] f_chareg[7] f_chareg[8] 0 -6.4798431 298 0 0 1 99 0 0 109 10 100 -6.9219668 306.44177 100 77 15 85 0 0 94 9 @@ -104,42 +104,42 @@ Step PotEng c_dtemp f_chareg[1] f_chareg[2] f_chareg[3] f_chareg[4] f_chareg[5] 700 -6.290871 271.50948 700 567 14 86 0 0 96 10 800 -6.4944741 300.66261 800 650 23 77 0 0 83 6 900 -8.0414672 305.6179 900 731 25 75 0 0 84 9 - 1000 -8.5694583 297.69733 1000 810 25 75 0 0 83 8 - 1100 -8.9364878 292.52429 1100 891 22 78 0 0 88 10 - 1200 -8.733737 316.79814 1200 963 21 79 0 0 88 9 - 1300 -8.0946506 350.85016 1300 1043 21 79 0 0 88 9 - 1400 -7.1835794 283.90836 1400 1128 17 83 0 0 93 10 - 1500 -6.5673667 306.70066 1500 1208 23 77 0 0 87 10 - 1600 -7.0819412 272.07245 1600 1288 21 79 0 0 89 10 - 1700 -5.8907481 301.00694 1700 1365 28 72 0 0 84 12 - 1800 -4.9932405 282.95729 1800 1447 24 76 0 0 82 6 - 1900 -4.3273176 296.96436 1900 1527 22 78 0 0 86 8 - 2000 -4.4859306 299.76741 2000 1600 26 74 0 0 81 7 -Loop time of 1.15911 on 1 procs for 2000 steps with 188 atoms + 1000 -8.5694583 298.73349 1000 810 25 75 0 0 83 8 + 1100 -8.6677368 269.67435 1100 894 22 78 0 0 87 9 + 1200 -8.2246183 284.14886 1200 969 22 78 0 0 88 10 + 1300 -7.7674621 320.04838 1300 1040 23 77 0 0 85 8 + 1400 -9.5186335 303.48091 1400 1124 18 82 0 0 93 11 + 1500 -5.8437493 271.40712 1500 1204 25 75 0 0 83 8 + 1600 -5.9149181 268.24708 1600 1285 23 77 0 0 90 13 + 1700 -6.5047738 303.79732 1700 1369 27 73 0 0 84 11 + 1800 -7.3010139 308.98213 1800 1450 22 78 0 0 83 5 + 1900 -6.3505397 306.94357 1900 1527 22 78 0 0 86 8 + 2000 -5.7144173 287.06184 2000 1605 27 73 0 0 80 7 +Loop time of 1.17189 on 1 procs for 2000 steps with 187 atoms -Performance: 1490.798 ns/day, 0.016 hours/ns, 1725.460 timesteps/s -99.5% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 1474.535 ns/day, 0.016 hours/ns, 1706.638 timesteps/s +99.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.036171 | 0.036171 | 0.036171 | 0.0 | 3.12 -Kspace | 0.37716 | 0.37716 | 0.37716 | 0.0 | 32.54 -Neigh | 0.022399 | 0.022399 | 0.022399 | 0.0 | 1.93 -Comm | 0.005311 | 0.005311 | 0.005311 | 0.0 | 0.46 -Output | 0.000745 | 0.000745 | 0.000745 | 0.0 | 0.06 -Modify | 0.71566 | 0.71566 | 0.71566 | 0.0 | 61.74 -Other | | 0.001663 | | | 0.14 +Pair | 0.035807 | 0.035807 | 0.035807 | 0.0 | 3.06 +Kspace | 0.37689 | 0.37689 | 0.37689 | 0.0 | 32.16 +Neigh | 0.008694 | 0.008694 | 0.008694 | 0.0 | 0.74 +Comm | 0.004793 | 0.004793 | 0.004793 | 0.0 | 0.41 +Output | 0.000746 | 0.000746 | 0.000746 | 0.0 | 0.06 +Modify | 0.74292 | 0.74292 | 0.74292 | 0.0 | 63.39 +Other | | 0.00205 | | | 0.17 -Nlocal: 188.000 ave 188 max 188 min +Nlocal: 187.000 ave 187 max 187 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 411.000 ave 411 max 411 min +Nghost: 437.000 ave 437 max 437 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 1268.00 ave 1268 max 1268 min +Neighs: 1500.00 ave 1500 max 1500 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Total # of neighbors = 1268 -Ave neighs/atom = 6.7446809 -Neighbor list builds = 2195 -Dangerous builds = 15 +Total # of neighbors = 1500 +Ave neighs/atom = 8.0213904 +Neighbor list builds = 2080 +Dangerous builds = 0 Total wall time: 0:00:01 diff --git a/examples/USER/misc/charge_regulation/log.11Apr21.chreg-acid-real.g++.4 b/examples/USER/misc/charge_regulation/log.11Apr21.chreg-acid-real.g++.4 index 7ab22c1f36..927e29c1f3 100644 --- a/examples/USER/misc/charge_regulation/log.11Apr21.chreg-acid-real.g++.4 +++ b/examples/USER/misc/charge_regulation/log.11Apr21.chreg-acid-real.g++.4 @@ -3,7 +3,7 @@ LAMMPS (10 Feb 2021) units real atom_style charge -neighbor 3.0 bin +neighbor 10.0 bin read_data data.chreg-acid-real Reading data file ... orthogonal box = (-180.00000 -180.00000 -180.00000) to (180.00000 180.00000 180.00000) @@ -83,9 +83,9 @@ WARNING: Neighbor exclusions used with KSpace solver may give inconsistent Coulo Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 93 - ghost atom cutoff = 93 - binsize = 46.5, bins = 8 8 8 + master list distance cutoff = 100 + ghost atom cutoff = 100 + binsize = 50, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lj/cut/coul/long, perpetual attributes: half, newton on @@ -95,51 +95,51 @@ Neighbor list info ... Per MPI rank memory allocation (min/avg/max) = 3.624 | 3.624 | 3.624 Mbytes Step PotEng c_dtemp f_chareg[1] f_chareg[2] f_chareg[3] f_chareg[4] f_chareg[5] f_chareg[6] f_chareg[7] f_chareg[8] 0 -6.4798431 298 0 0 1 99 0 0 109 10 - 100 -7.9144028 317.49717 100 73 15 85 0 0 94 9 - 200 -5.9183735 315.31348 200 157 24 76 0 0 86 10 - 300 -6.7851544 295.82718 300 243 21 79 0 0 86 7 - 400 -6.3777493 297.53619 400 316 16 84 0 0 91 7 - 500 -6.0281518 287.62012 500 398 15 85 0 0 93 8 - 600 -8.4403907 301.30302 600 483 14 86 0 0 94 8 - 700 -9.6450828 305.33793 700 563 15 85 0 0 96 11 - 800 -6.1034312 307.18396 800 646 20 80 0 0 85 5 - 900 -7.3098915 295.21039 900 729 24 76 0 0 86 10 - 1000 -6.721795 316.34459 1000 803 25 75 0 0 84 9 - 1100 -7.389073 326.53025 1100 882 23 77 0 0 87 10 - 1200 -9.6721231 327.15878 1200 958 20 80 0 0 89 9 - 1300 -7.4738885 295.09338 1300 1045 20 80 0 0 88 8 - 1400 -7.8136191 297.62074 1400 1127 18 82 0 0 92 10 - 1500 -7.6522652 284.20977 1500 1204 24 76 0 0 85 9 - 1600 -8.473883 293.37704 1600 1283 22 78 0 0 92 14 - 1700 -5.7030629 327.53233 1700 1366 26 74 0 0 83 9 - 1800 -6.1817998 278.22073 1800 1447 21 79 0 0 84 5 - 1900 -5.3113964 293.69193 1900 1526 24 76 0 0 85 9 - 2000 -5.5827334 307.91424 2000 1599 26 74 0 0 80 6 -Loop time of 0.547632 on 4 procs for 2000 steps with 186 atoms + 100 -7.6327126 304.68909 100 73 15 85 0 0 94 9 + 200 -6.1699041 272.19597 200 156 24 76 0 0 87 11 + 300 -7.7876571 288.90801 300 240 20 80 0 0 87 7 + 400 -6.3239918 274.65708 400 315 16 84 0 0 90 6 + 500 -5.3978659 257.49208 500 398 15 85 0 0 93 8 + 600 -5.6433949 322.52048 600 477 18 82 0 0 90 8 + 700 -6.5351367 269.20244 700 558 18 82 0 0 91 9 + 800 -6.2093085 315.21326 800 638 24 76 0 0 83 7 + 900 -7.0795998 311.93228 900 719 28 72 0 0 82 10 + 1000 -6.4668438 281.72674 1000 796 27 73 0 0 81 8 + 1100 -6.2377994 318.48594 1100 875 25 75 0 0 84 9 + 1200 -6.6305072 304.9091 1200 950 23 77 0 0 87 10 + 1300 -5.9624552 286.05027 1300 1029 22 78 0 0 86 8 + 1400 -4.4695814 261.81053 1400 1111 20 80 0 0 90 10 + 1500 -5.6928652 293.72403 1500 1191 24 76 0 0 86 10 + 1600 -6.8715413 290.47065 1600 1275 22 78 0 0 90 12 + 1700 -6.5067505 292.74735 1700 1356 25 75 0 0 85 10 + 1800 -5.3902702 307.79012 1800 1434 22 78 0 0 83 5 + 1900 -5.1407153 318.48918 1900 1510 21 79 0 0 87 8 + 2000 -4.9514719 281.87771 2000 1589 25 75 0 0 82 7 +Loop time of 0.562889 on 4 procs for 2000 steps with 189 atoms -Performance: 3155.407 ns/day, 0.008 hours/ns, 3652.091 timesteps/s -99.5% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 3069.876 ns/day, 0.008 hours/ns, 3553.097 timesteps/s +99.6% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.008417 | 0.01004 | 0.010817 | 1.0 | 1.83 -Kspace | 0.17103 | 0.17157 | 0.17208 | 0.1 | 31.33 -Neigh | 0.004536 | 0.0052815 | 0.005857 | 0.7 | 0.96 -Comm | 0.023141 | 0.02398 | 0.02617 | 0.8 | 4.38 -Output | 0.000556 | 0.00063325 | 0.000864 | 0.0 | 0.12 -Modify | 0.33403 | 0.33441 | 0.33471 | 0.1 | 61.07 -Other | | 0.001711 | | | 0.31 +Pair | 0.008399 | 0.010383 | 0.011765 | 1.2 | 1.84 +Kspace | 0.17501 | 0.17543 | 0.1757 | 0.1 | 31.17 +Neigh | 0.001833 | 0.0021325 | 0.002293 | 0.4 | 0.38 +Comm | 0.023099 | 0.024255 | 0.026645 | 0.9 | 4.31 +Output | 0.000465 | 0.000546 | 0.000783 | 0.0 | 0.10 +Modify | 0.3464 | 0.34669 | 0.34698 | 0.0 | 61.59 +Other | | 0.003452 | | | 0.61 -Nlocal: 46.5000 ave 48 max 44 min -Histogram: 1 0 0 0 0 1 0 0 0 2 -Nghost: 241.500 ave 244 max 238 min -Histogram: 1 0 0 0 0 1 0 0 1 1 -Neighs: 303.750 ave 333 max 286 min -Histogram: 2 0 0 0 1 0 0 0 0 1 +Nlocal: 47.2500 ave 57 max 41 min +Histogram: 1 1 0 1 0 0 0 0 0 1 +Nghost: 285.750 ave 303 max 263 min +Histogram: 1 0 0 0 1 0 0 0 1 1 +Neighs: 403.500 ave 548 max 324 min +Histogram: 2 0 0 1 0 0 0 0 0 1 -Total # of neighbors = 1215 -Ave neighs/atom = 6.5322581 -Neighbor list builds = 2196 -Dangerous builds = 12 +Total # of neighbors = 1614 +Ave neighs/atom = 8.5396825 +Neighbor list builds = 2081 +Dangerous builds = 0 Total wall time: 0:00:00