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increased bin size in example input file to avoid dangerous builds

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This commit is contained in:
tc387
2021-04-12 01:46:39 -05:00
parent d81f03706c
commit 7d95943b7e
3 changed files with 78 additions and 78 deletions
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2
examples/USER/misc/charge_regulation/in.chreg-acid-real
View File

@ -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

66
examples/USER/misc/charge_regulation/log.11Apr21.chreg-acid-real.g++.1
View File

@ -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

88
examples/USER/misc/charge_regulation/log.11Apr21.chreg-acid-real.g++.4
View File

@ -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