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log.lammps
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LAMMPS (29 Oct 2020)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94)
using 1 OpenMP thread(s) per MPI task
units real
atom_style full
boundary p p p
read_data 1H2O
Reading data file ...
orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.9199999 3.9199999 3.9199999)
4 by 5 by 8 MPI processor grid
reading atoms ...
3 atoms
scanning bonds ...
2 = max bonds/atom
scanning angles ...
1 = max angles/atom
reading bonds ...
2 bonds
reading angles ...
1 angles
Finding 1-2 1-3 1-4 neighbors ...
special bond factors lj: 0.0 0.0 0.0
special bond factors coul: 0.0 0.0 0.0
2 = max # of 1-2 neighbors
1 = max # of 1-3 neighbors
1 = max # of 1-4 neighbors
2 = max # of special neighbors
special bonds CPU = 0.009 seconds
read_data CPU = 0.043 seconds
replicate 16 16 16
Replicating atoms ...
orthogonal box = (0.0000000 0.0000000 0.0000000) to (62.719998 62.719998 62.719998)
4 by 5 by 8 MPI processor grid
12288 atoms
8192 bonds
4096 angles
Finding 1-2 1-3 1-4 neighbors ...
special bond factors lj: 0.0 0.0 0.0
special bond factors coul: 0.0 0.0 0.0
2 = max # of 1-2 neighbors
1 = max # of 1-3 neighbors
1 = max # of 1-4 neighbors
2 = max # of special neighbors
special bonds CPU = 0.006 seconds
replicate CPU = 0.013 seconds
pair_style lj/cut/tip4p/long 1 2 1 1 0.1546 12
kspace_style pppm/tip4p 1.0e-4
bond_style harmonic
angle_style harmonic
pair_coeff 1 1 0.18521 3.1589 # O-O
pair_coeff 2 2 0.0 0.0 # H-H
pair_coeff 1 2 0.0 0.0 # O-H
pair_modify tail yes
bond_coeff 1 1000.0 0.9572 # O-H
angle_coeff 1 100.0 104.52 # H-O-H
group gH2O type 1 2
12288 atoms in group gH2O
neighbor 3.0 bin
neigh_modify delay 0 every 1 check yes
velocity all create 298.15 12345 dist gaussian
fix 1 gH2O shake 1.0e-4 100 0 b 1 a 1
0 = # of size 2 clusters
0 = # of size 3 clusters
0 = # of size 4 clusters
4096 = # of frozen angles
find clusters CPU = 0.005 seconds
variable massAll equal mass(all)/6.022e23
variable volCm3 equal vol*1.0e-24
variable density_sys equal v_massAll/v_volCm3
thermo 1000
thermo_style custom step temp vol etotal pe ke epair ecoul lx ly lz v_density_sys cpuremain
thermo_modify flush yes
fix fnpt all npt temp 298.1 298.15 200.0 iso 0.9869 0.9869 1000.0
timestep 1.0
run 250000
PPPM initialization ...
extracting TIP4P info from pair style
using 12-bit tables for long-range coulomb (src/kspace.cpp:328)
G vector (1/distance) = 0.22714782
grid = 30 30 30
stencil order = 5
estimated absolute RMS force accuracy = 0.024966596
estimated relative force accuracy = 7.5186164e-05
using single precision MKL FFT
3d grid and FFT values/proc = 2002 192
Neighbor list info ...
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 15.3092
ghost atom cutoff = 15.3092
binsize = 7.6546, bins = 9 9 9
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut/tip4p/long, perpetual
attributes: half, newton on
pair build: half/bin/newton
stencil: half/bin/3d/newton
bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.357 | 8.360 | 8.362 Mbytes
Step Temp Volume TotEng PotEng KinEng E_pair E_coul Lx Ly Lz v_density_sys CPULeft
0 447.2432 246727.82 4523.7628 -6396.0445 10919.807 -6396.0445 360075.4 62.719998 62.719998 62.719998 0.49663825 0
1000 476.05202 221647.58 -24865.439 -36488.638 11623.198 -36488.638 320998.82 60.518432 60.518432 60.518432 0.55283468 767.58732
2000 339.29244 194070.85 -39199.732 -47483.833 8284.1014 -47483.833 306946.71 57.89665 57.89665 57.89665 0.6313904 826.39017
3000 291.79154 172995.56 -44955.286 -52079.615 7124.3283 -52079.615 300714.89 55.72007 55.72007 55.72007 0.70830991 869.40821
4000 297.48806 158136.33 -45886.914 -53150.327 7263.4136 -53150.327 299069.52 54.076746 54.076746 54.076746 0.77486604 900.66798
5000 296.25363 147529.61 -46890.623 -54123.897 7233.2739 -54123.897 297883.72 52.839625 52.839625 52.839625 0.83057547 927.27873
6000 295.88207 139693.4 -47706.561 -54930.763 7224.2018 -54930.763 296825.44 51.887008 51.887008 51.887008 0.87716722 955.40428
7000 300.62072 134324.07 -48134.867 -55474.767 7339.8998 -55474.767 296135.51 51.213518 51.213518 51.213518 0.9122302 970.96971
8000 295.5721 130371.82 -48649.707 -55866.34 7216.6337 -55866.34 295477.37 50.706221 50.706221 50.706221 0.93988464 982.18691
9000 298.77018 128316.45 -48834.25 -56128.967 7294.7175 -56128.967 295289.25 50.438339 50.438339 50.438339 0.95493969 991.20253
10000 298.58773 126170.54 -48875.807 -56166.069 7290.2628 -56166.069 295235.52 50.155587 50.155587 50.155587 0.97118132 994.19467
11000 295.10381 125038 -49282.344 -56487.544 7205.2001 -56487.544 294942.95 50.005066 50.005066 50.005066 0.97997789 997.78185
12000 300.92716 123867.65 -49377.591 -56724.973 7347.382 -56724.973 294775.1 49.848562 49.848562 49.848562 0.98923707 999.67763
13000 298.66531 123663.21 -49293.839 -56585.996 7292.1571 -56585.996 294681.04 49.821122 49.821122 49.821122 0.99087252 1001.9384
14000 294.66343 123346.56 -49643.665 -56838.113 7194.4477 -56838.113 294371.01 49.778562 49.778562 49.778562 0.99341621 1001.499
15000 298.1396 123625.1 -49730.254 -57009.576 7279.3214 -57009.576 294185.87 49.816003 49.816003 49.816003 0.99117798 1001.0709
16000 297.21973 123145.29 -49860.895 -57117.757 7256.862 -57117.757 293875.12 49.751472 49.751472 49.751472 0.99503984 999.36056
17000 299.2331 122914.53 -49832.975 -57138.995 7306.02 -57138.995 293771.19 49.720376 49.720376 49.720376 0.99690798 997.75474
18000 291.36425 123147.7 -50017.413 -57131.308 7113.8957 -57131.308 294062.92 49.751797 49.751797 49.751797 0.99502039 995.25729
19000 297.88446 122769.63 -50035.12 -57308.212 7273.0918 -57308.212 293614.89 49.70083 49.70083 49.70083 0.99808459 993.77777
20000 300.29918 123105.59 -49784.137 -57116.186 7332.0493 -57116.186 293884.85 49.746125 49.746125 49.746125 0.99536075 992.21002
21000 293.58024 122599.94 -50021.991 -57189.992 7168.0008 -57189.992 293977.89 49.677922 49.677922 49.677922 0.99946598 990.00625
22000 299.44894 122704.18 -50043.212 -57354.502 7311.29 -57354.502 293708.4 49.691997 49.691997 49.691997 0.99861696 987.60549
23000 298.08991 122914.23 -49982.539 -57260.647 7278.1082 -57260.647 293676.61 49.720336 49.720336 49.720336 0.99691037 985.33339
24000 296.1845 122845.26 -50158.059 -57389.645 7231.5859 -57389.645 293840.27 49.711035 49.711035 49.711035 0.99747008 983.1811
25000 299.39163 122499.58 -50059.533 -57369.424 7309.8907 -57369.424 293634.35 49.664362 49.664362 49.664362 1.0002849 980.28403
26000 299.63263 123081.4 -50202.617 -57518.392 7315.7748 -57518.392 293463.05 49.742866 49.742866 49.742866 0.9955564 977.76414
27000 298.88042 122766.82 -50097.599 -57395.008 7297.4092 -57395.008 293841.41 49.700451 49.700451 49.700451 0.99810744 975.6551
28000 304.39527 122578.38 -50049.802 -57481.861 7432.0587 -57481.861 293568.66 49.67501 49.67501 49.67501 0.9996418 972.97006
29000 295.58644 121835.27 -50438.446 -57655.43 7216.9839 -57655.43 293273.36 49.574424 49.574424 49.574424 1.0057389 969.82903
30000 296.88271 121959.5 -49982.197 -57230.83 7248.6333 -57230.83 293755.45 49.591268 49.591268 49.591268 1.0047144 967.12008
31000 298.48873 122479.61 -50131.483 -57419.329 7287.8455 -57419.329 293787.71 49.661664 49.661664 49.661664 1.0004479 964.51892
32000 300.63941 121896.29 -50239.604 -57579.96 7340.3563 -57579.96 293312.99 49.582699 49.582699 49.582699 1.0052354 961.89126
33000 294.16307 122383.86 -50268.379 -57450.61 7182.231 -57450.61 293646.91 49.64872 49.64872 49.64872 1.0012306 959.32161
34000 297.83298 122593.02 -50126.773 -57398.608 7271.8351 -57398.608 293863.91 49.676987 49.676987 49.676987 0.9995224 956.4865
35000 301.01772 121793.87 -50210.135 -57559.728 7349.593 -57559.728 293311.59 49.568808 49.568808 49.568808 1.0060808 952.93478
36000 298.13055 122121.74 -50347.656 -57626.756 7279.1003 -57626.756 293202.62 49.613248 49.613248 49.613248 1.0033797 949.09237
37000 296.76545 123057.53 -50321.912 -57567.682 7245.7703 -57567.682 293642.73 49.73965 49.73965 49.73965 0.99574952 945.5936
38000 299.75511 122406.33 -50195.906 -57514.672 7318.7653 -57514.672 293453.87 49.651757 49.651757 49.651757 1.0010469 941.38913
39000 296.8348 122244.59 -50454.338 -57701.801 7247.4636 -57701.801 293198.66 49.629879 49.629879 49.629879 1.0023713 939.07507
40000 297.61707 121866.85 -50264.023 -57530.586 7266.5633 -57530.586 293395.2 49.578706 49.578706 49.578706 1.0054783 935.14731
41000 298.96483 122615.74 -50130.308 -57429.778 7299.4699 -57429.778 293512.85 49.680056 49.680056 49.680056 0.99933722 930.99337
42000 297.4623 122303.06 -50188.058 -57450.843 7262.7845 -57450.843 293615.39 49.637791 49.637791 49.637791 1.0018921 926.84934
43000 298.5449 121916.08 -50333.493 -57622.71 7289.2171 -57622.71 293256.93 49.585382 49.585382 49.585382 1.0050723 922.61488
44000 297.37662 122232.52 -50339.826 -57600.519 7260.6927 -57600.519 293199.7 49.628246 49.628246 49.628246 1.0024703 918.41991
45000 300.7033 122531.86 -50411.005 -57752.921 7341.9161 -57752.921 293080.42 49.668725 49.668725 49.668725 1.0000213 914.18942
46000 300.71135 122241.38 -50458.707 -57800.82 7342.1128 -57800.82 292975.13 49.629444 49.629444 49.629444 1.0023977 909.99522
47000 296.31519 122636.58 -50472.383 -57707.16 7234.7769 -57707.16 293108.8 49.68287 49.68287 49.68287 0.99916739 905.78855
48000 299.58084 122263.86 -50239.143 -57553.654 7314.5104 -57553.654 293298.86 49.632487 49.632487 49.632487 1.0022133 901.69319
49000 299.11697 122433.05 -50375.461 -57678.646 7303.1846 -57678.646 293227.06 49.65537 49.65537 49.65537 1.0008284 897.4486
50000 294.90005 122662.27 -50526.998 -57727.223 7200.2251 -57727.223 293244.32 49.686339 49.686339 49.686339 0.99895814 893.21341
51000 299.67313 122644.39 -50444.692 -57761.456 7316.7638 -57761.456 292928.8 49.683925 49.683925 49.683925 0.99910373 888.7082
52000 298.72192 122691.8 -50199.821 -57493.36 7293.5392 -57493.36 293328.43 49.690326 49.690326 49.690326 0.99871768 884.51679
53000 297.52219 122214.46 -50541.595 -57805.842 7264.2467 -57805.842 293074.69 49.625801 49.625801 49.625801 1.0026185 880.10715
54000 296.47623 121950.74 -50310.931 -57549.64 7238.7088 -57549.64 293262.13 49.59008 49.59008 49.59008 1.0047866 875.59633
55000 295.14053 122558.57 -50443.31 -57649.407 7206.0967 -57649.407 293221.68 49.672333 49.672333 49.672333 0.99980341 871.34504
56000 290.54075 122330.46 -50471.509 -57565.298 7093.7891 -57565.298 293278.28 49.641496 49.641496 49.641496 1.0016677 867.33408
57000 297.6147 122164.05 -50509.167 -57775.672 7266.5056 -57775.672 293048.64 49.618977 49.618977 49.618977 1.0030322 862.84153
58000 299.41375 122348.15 -50398.738 -57709.169 7310.4308 -57709.169 293226.12 49.64389 49.64389 49.64389 1.0015229 858.50361
59000 299.46992 122437.62 -50304.29 -57616.093 7311.8021 -57616.093 293315.22 49.655988 49.655988 49.655988 1.000791 854.10335
60000 298.14074 122557.65 -50383.236 -57662.586 7279.3492 -57662.586 293039.51 49.67221 49.67221 49.67221 0.99981086 849.73492
61000 294.45568 121844.44 -50595.987 -57785.363 7189.3755 -57785.363 292930.09 49.575668 49.575668 49.575668 1.0056632 845.09932
62000 297.47881 121766.51 -50487.902 -57751.089 7263.1877 -57751.089 293122.6 49.565096 49.565096 49.565096 1.0063069 840.57312
63000 299.06604 122195.27 -50336.294 -57638.235 7301.9412 -57638.235 293434.61 49.623203 49.623203 49.623203 1.0027759 836.07586
64000 301.96655 122271.56 -50430.901 -57803.66 7372.7596 -57803.66 292958.82 49.633528 49.633528 49.633528 1.0021503 831.50976
65000 297.196 122142.2 -50622.272 -57878.555 7256.2825 -57878.555 292914.57 49.616019 49.616019 49.616019 1.0032116 826.93537
66000 300.61992 122459.83 -50439.141 -57779.021 7339.8804 -57779.021 292966.76 49.65899 49.65899 49.65899 1.0006095 822.5559
67000 300.35644 121970.59 -50592.903 -57926.351 7333.4473 -57926.351 292667.87 49.59277 49.59277 49.59277 1.0046231 818.01677
68000 297.86874 122849.37 -50583.423 -57856.131 7272.7081 -57856.131 293055.71 49.711589 49.711589 49.711589 0.99743674 813.4856
69000 299.5691 122509.46 -50595.83 -57910.054 7314.2236 -57910.054 292745.75 49.665698 49.665698 49.665698 1.0002041 809.13755
70000 295.20149 123053.32 -50663.107 -57870.692 7207.585 -57870.692 292914.94 49.739084 49.739084 49.739084 0.99578355 804.84758
71000 304.21432 122371.05 -50230.707 -57658.347 7427.6406 -57658.347 292976.44 49.646987 49.646987 49.646987 1.0013354 800.45121
72000 295.74919 122956.04 -50597.105 -57818.063 7220.9575 -57818.063 293297.91 49.725972 49.725972 49.725972 0.99657143 796.0318
73000 298.6856 122608.13 -50352.813 -57645.466 7292.6524 -57645.466 293540.11 49.679028 49.679028 49.679028 0.99939924 791.88612
74000 301.61758 122468.32 -50298.954 -57663.193 7364.2391 -57663.193 293065.06 49.660138 49.660138 49.660138 1.0005401 787.65297
75000 298.45004 122263.89 -50382.037 -57668.938 7286.9011 -57668.938 293176.48 49.63249 49.63249 49.63249 1.0022131 783.33868
76000 300.34632 122176.03 -50589.508 -57922.708 7333.2003 -57922.708 292653.23 49.620599 49.620599 49.620599 1.0029338 778.86155
77000 299.87961 122520.86 -50419.35 -57741.156 7321.805 -57741.156 293165.71 49.667238 49.667238 49.667238 1.0001111 774.48986
78000 294.5828 122086.65 -50499.214 -57691.693 7192.4792 -57691.693 292988.09 49.608495 49.608495 49.608495 1.0036681 769.95591
79000 300.95167 122302.02 -50302.019 -57649.999 7347.9802 -57649.999 293221.58 49.63765 49.63765 49.63765 1.0019006 765.53429
80000 299.51819 122670.38 -50393.751 -57706.732 7312.9808 -57706.732 293217.59 49.687434 49.687434 49.687434 0.99889212 761.38236
81000 299.40627 121940.8 -50476.948 -57787.196 7310.2481 -57787.196 292917.52 49.588733 49.588733 49.588733 1.0048686 756.98681
82000 293.17554 122776.34 -50510.538 -57668.658 7158.1198 -57668.658 293349.32 49.701737 49.701737 49.701737 0.99802999 752.55227
83000 296.00401 122861.96 -50425.279 -57652.458 7227.1792 -57652.458 293281.27 49.713287 49.713287 49.713287 0.9973345 748.04593
84000 302.91093 122386.78 -50299.271 -57695.089 7395.8172 -57695.089 293192.11 49.649114 49.649114 49.649114 1.0012068 743.5434
85000 301.96719 122423.37 -50376.89 -57749.665 7372.775 -57749.665 293148.92 49.654061 49.654061 49.654061 1.0009075 739.16152
86000 298.77231 121987.03 -50413.07 -57707.839 7294.7695 -57707.839 293028.64 49.594999 49.594999 49.594999 1.0044877 734.7822
87000 300.83384 123210.18 -50231.862 -57576.965 7345.1035 -57576.965 293352.86 49.760209 49.760209 49.760209 0.99451581 730.27793
88000 295.18206 122357.53 -50586.882 -57793.993 7207.1106 -57793.993 292942.26 49.645159 49.645159 49.645159 1.0014461 725.79809
89000 294.36079 123435.03 -50354.58 -57541.638 7187.0587 -57541.638 293220.2 49.79046 49.79046 49.79046 0.9927042 721.26778
90000 292.75412 122770.6 -50465.307 -57613.137 7147.8304 -57613.137 293316.86 49.700962 49.700962 49.700962 0.99807664 716.77342
91000 294.79211 122138.91 -50512.541 -57710.131 7197.5897 -57710.131 293095.82 49.615573 49.615573 49.615573 1.0032386 712.25249
92000 295.71174 122652.67 -50615.572 -57835.615 7220.0432 -57835.615 292804.21 49.685042 49.685042 49.685042 0.99903635 707.70355
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223000 298.33495 122681.31 -50388.599 -57672.69 7284.0909 -57672.69 293235.34 49.68891 49.68891 49.68891 0.99880309 120.78701
224000 306.06939 121938.26 -50079.598 -57552.532 7472.9336 -57552.532 293213.91 49.588389 49.588389 49.588389 1.0048894 116.30625
225000 296.87411 122716.71 -50424.534 -57672.958 7248.4234 -57672.958 293156.3 49.693688 49.693688 49.693688 0.99851499 111.82356
226000 301.00276 121876.11 -50381.13 -57730.358 7349.2277 -57730.358 293140.79 49.579962 49.579962 49.579962 1.0054019 107.33947
227000 295.04946 122053.79 -50494.827 -57698.7 7203.8731 -57698.7 293192.66 49.604045 49.604045 49.604045 1.0039383 102.86445
228000 302.32017 122424.95 -50320.118 -57701.512 7381.3933 -57701.512 293179.49 49.654275 49.654275 49.654275 1.0008946 98.38573
229000 301.88063 122396.76 -50255.524 -57626.186 7370.6617 -57626.186 293155.3 49.650464 49.650464 49.650464 1.0011251 93.907792
230000 295.78102 121856.52 -50499.789 -57721.524 7221.7348 -57721.524 293126.99 49.577306 49.577306 49.577306 1.0055635 89.429296
231000 298.53271 122359.92 -50438.317 -57727.237 7288.9195 -57727.237 293161.2 49.645482 49.645482 49.645482 1.0014265 84.952738
232000 297.21306 121810.39 -50492.703 -57749.402 7256.6992 -57749.402 293056.5 49.571049 49.571049 49.571049 1.0059443 80.476338
233000 296.09613 122394.92 -50402.118 -57631.546 7229.4283 -57631.546 293443.33 49.650214 49.650214 49.650214 1.0011402 76.009253
234000 295.8818 121563.23 -50610.525 -57834.72 7224.1953 -57834.72 292769.2 49.5375 49.5375 49.5375 1.0079896 71.536249
235000 295.20392 122490.06 -50665.92 -57873.565 7207.6443 -57873.565 292956.53 49.663076 49.663076 49.663076 1.0003626 67.062135
236000 298.12147 122113.77 -50460.024 -57738.902 7278.8786 -57738.902 292862.02 49.612169 49.612169 49.612169 1.0034452 62.583649
237000 294.59148 122184.63 -50624.681 -57817.372 7192.691 -57817.372 292886.05 49.621764 49.621764 49.621764 1.0028632 58.108854
238000 299.26893 122555.2 -50512.543 -57819.437 7306.8948 -57819.437 292971.37 49.671878 49.671878 49.671878 0.9998309 53.637271
239000 299.71756 122586.6 -50485.241 -57803.09 7317.8484 -57803.09 292878.12 49.67612 49.67612 49.67612 0.99957476 49.165726
240000 301.3945 122456.01 -50379.43 -57738.222 7358.7923 -57738.222 293166.04 49.658474 49.658474 49.658474 1.0006407 44.692609
241000 298.97523 122536.75 -50542.33 -57842.054 7299.7239 -57842.054 292818.73 49.669385 49.669385 49.669385 0.99998143 40.222058
242000 303.18547 123074.37 -50329.585 -57732.106 7402.5205 -57732.106 293171.92 49.741919 49.741919 49.741919 0.99561328 35.748754
243000 297.40501 122970.86 -50359.231 -57620.617 7261.3857 -57620.617 293227 49.72797 49.72797 49.72797 0.99645133 31.276611
244000 296.69905 122732.94 -50385.761 -57629.91 7244.1491 -57629.91 293227.91 49.695879 49.695879 49.695879 0.99838295 26.805227
245000 303.63894 122472.73 -50187.436 -57601.029 7413.5922 -57601.029 293229.69 49.660734 49.660734 49.660734 1.0005041 22.33532
246000 301.42259 123154.45 -50262.664 -57622.142 7359.4782 -57622.142 293165.04 49.752705 49.752705 49.752705 0.99496588 17.866498
247000 298.95319 123615.14 -50441.786 -57740.972 7299.1857 -57740.972 293222.81 49.814666 49.814666 49.814666 0.99125781 13.398145
248000 298.04062 123199.49 -50519.475 -57796.38 7276.9047 -57796.38 292762.28 49.75877 49.75877 49.75877 0.99460209 8.930908
249000 301.62148 123240.35 -50381.742 -57746.076 7364.3344 -57746.076 293023.59 49.764271 49.764271 49.764271 0.99427231 4.4650348
250000 301.26389 123233.21 -50375.603 -57731.207 7355.6035 -57731.207 293015.97 49.76331 49.76331 49.76331 0.99432993 0
Loop time of 1116.1 on 160 procs for 250000 steps with 12288 atoms
Performance: 19.353 ns/day, 1.240 hours/ns, 223.994 timesteps/s
99.6% CPU use with 160 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 460.31 | 524.33 | 607.85 | 151.5 | 46.98
Bond | 0.079519 | 0.10232 | 0.15638 | 4.2 | 0.01
Kspace | 276.83 | 361.4 | 425.43 | 182.5 | 32.38
Neigh | 10.51 | 10.589 | 10.676 | 1.1 | 0.95
Comm | 121.3 | 123.3 | 124.67 | 6.0 | 11.05
Output | 0.030053 | 0.030844 | 0.03624 | 0.3 | 0.00
Modify | 86.53 | 89.994 | 91.33 | 12.2 | 8.06
Other | | 6.356 | | | 0.57
Nlocal: 76.8000 ave 89 max 62 min
Histogram: 2 1 15 11 38 37 22 22 7 5
Nghost: 6342.49 ave 6420 max 6256 min
Histogram: 1 3 9 28 28 42 25 9 10 5
Neighs: 57527.2 ave 72383 max 44708 min
Histogram: 6 10 19 23 28 33 25 14 0 2
Total # of neighbors = 9204348
Ave neighs/atom = 749.05176
Ave special neighs/atom = 2.0000000
Neighbor list builds = 5445
Dangerous builds = 0
write_data 16by16by16_H2O.data pair ij
System init for write_data ...
PPPM initialization ...
extracting TIP4P info from pair style
using 12-bit tables for long-range coulomb (src/kspace.cpp:328)
G vector (1/distance) = 0.22771352
grid = 24 24 24
stencil order = 5
estimated absolute RMS force accuracy = 0.034037022
estimated relative force accuracy = 0.00010250148
using single precision MKL FFT
3d grid and FFT values/proc = 1560 144
Total wall time: 0:18:36