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equilibrate.log
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using 8 OpenMP thread(s) per MPI task
using multi-threaded neighbor list subroutines
Reading data file ...
orthogonal box = (-12.12 -12.12 -20.2) to (12.12 12.12 20.2)
1 by 1 by 1 MPI processor grid
reading atom labelmap ...
reading bond labelmap ...
reading angle labelmap ...
reading atoms ...
1680 atoms
reading velocities ...
1680 velocities
scanning bonds ...
2 = max bonds/atom
scanning angles ...
1 = max angles/atom
orthogonal box = (-12.12 -12.12 -20.2) to (12.12 12.12 20.2)
1 by 1 by 1 MPI processor grid
reading bonds ...
812 bonds
reading angles ...
406 angles
Finding 1-2 1-3 1-4 neighbors ...
special bond factors lj: 0 0 0
special bond factors coul: 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 = 0.001 seconds
read_data CPU = 0.035 seconds
1218 atoms in group H2O
15 atoms in group Na
15 atoms in group Cl
30 atoms in group ions
1248 atoms in group fluid
432 atoms in group wall
833 atoms in group top
847 atoms in group bot
216 atoms in group walltop
216 atoms in group wallbot
Finding SHAKE clusters ...
0 = # of size 2 clusters
0 = # of size 3 clusters
0 = # of size 4 clusters
406 = # of frozen angles
find clusters CPU = 0.001 seconds
PPPM initialization ...
extracting TIP4P info from pair style
using 12-bit tables for long-range coulomb (src/kspace.cpp:342)
G vector (1/distance) = 0.25237451
grid = 18 18 60
stencil order = 5
estimated absolute RMS force accuracy = 0.0034985124
estimated relative force accuracy = 1.0535666e-05
using double precision KISS FFT
3d grid and FFT values/proc = 39375 19440
WARNING: Communication cutoff 0 is shorter than a bond length based estimate of 3.4358. This may lead to errors. (src/comm.cpp:730)
WARNING: Increasing communication cutoff to 15.1118 for TIP4P pair style (src/KSPACE/pair_lj_cut_tip4p_long.cpp:497)
Generated 9 of 10 mixed pair_coeff terms from geometric mixing rule
Last active /omp style is kspace_style pppm/tip4p/omp
WARNING: Using fix shake with minimization.
Substituting constraints with harmonic restraint forces using kbond=2000 (src/RIGID/fix_shake.cpp:386)
Neighbor list info ...
update: every = 1 steps, delay = 0 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 14.3092
ghost atom cutoff = 15.1118
binsize = 7.1546, bins = 4 4 6
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut/tip4p/long/omp, perpetual
attributes: half, newton on, omp
pair build: half/bin/newton/omp
stencil: half/bin/3d
bin: standard
Setting up cg style minimization ...
Unit style : real
Current step : 0
Per MPI rank memory allocation (min/avg/max) = 21.09 | 21.09 | 21.09 Mbytes
Step Temp TotEng Press
0 0 501415.67 6161955.9
1 0 221649.28 2927467.2
2 0 86222.163 1360519.3
3 0 25421.043 654148.66
4 0 3961.6221 401043.83
5 0 -8324.4768 251712.84
6 0 -14973.799 171285.71
7 0 -19198.3 128519.05
8 0 -22077.096 102083.34
9 0 -24119.414 80619.468
10 0 -25467.05 71699.976
11 0 36930631 -38296594
Loop time of 1.14705 on 8 procs for 11 steps with 1680 atoms
705.0% CPU use with 1 MPI tasks x 8 OpenMP threads
Minimization stats:
Stopping criterion = linesearch alpha is zero
Energy initial, next-to-last, final =
501415.673478378 -25467.0496354816 36930631.1434843
Force two-norm initial, final = 2825414.5 950914.82
Force max component initial, final = 1248444.9 233177.98
Final line search alpha, max atom move = 1.0612513e-15 2.4746043e-10
Iterations, force evaluations = 11 49
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.3975 | 0.3975 | 0.3975 | 0.0 | 34.65
Bond | 0.00086941 | 0.00086941 | 0.00086941 | 0.0 | 0.08
Kspace | 0.25441 | 0.25441 | 0.25441 | 0.0 | 22.18
Neigh | 0.0056257 | 0.0056257 | 0.0056257 | 0.0 | 0.49
Comm | 0.0027688 | 0.0027688 | 0.0027688 | 0.0 | 0.24
Output | 0.42917 | 0.42917 | 0.42917 | 0.0 | 37.41
Modify | 0.0062557 | 0.0062557 | 0.0062557 | 0.0 | 0.55
Other | | 0.05045 | | | 4.40
Nlocal: 1680 ave 1680 max 1680 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 6825 ave 6825 max 6825 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 828884 ave 828884 max 828884 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 828884
Ave neighs/atom = 493.38333
Ave special neighs/atom = 1.45
Neighbor list builds = 1
Dangerous builds = 0
Finding SHAKE clusters ...
0 = # of size 2 clusters
0 = # of size 3 clusters
0 = # of size 4 clusters
406 = # of frozen angles
find clusters CPU = 0.000 seconds
PPPM initialization ...
extracting TIP4P info from pair style
using 12-bit tables for long-range coulomb (src/kspace.cpp:342)
G vector (1/distance) = 0.25237451
grid = 18 18 60
stencil order = 5
estimated absolute RMS force accuracy = 0.0034985124
estimated relative force accuracy = 1.0535666e-05
using double precision KISS FFT
3d grid and FFT values/proc = 39375 19440
Generated 9 of 10 mixed pair_coeff terms from geometric mixing rule
Last active /omp style is kspace_style pppm/tip4p/omp
Setting up Verlet run ...
Unit style : real
Current step : 0
Time step : 1
Per MPI rank memory allocation (min/avg/max) = 19.97 | 19.97 | 19.97 Mbytes
Step Temp TotEng Press v_deltaz
0 0 -26222.184 68202.077 28.279691
250 584.39722 -34232.776 -8388.6343 28.760428
500 299.58594 -36286.8 -19167.126 29.699613
750 278.77216 -36713.003 -16293.899 30.280079
1000 308.06188 -36470.485 -19530.149 30.760616
1250 297.59758 -36521.224 -16499.686 31.162351
1500 295.3665 -36533.697 -19338.545 31.407331
1750 312.13728 -36402.676 -17971.445 31.500329
2000 291.92393 -36502.459 -18500.896 31.477754
2250 295.63084 -36564.853 -17048.542 31.360765
2500 313.66265 -36528.479 -17230.986 31.17012
2750 294.00039 -36599.522 -17239.628 30.934484
3000 305.21333 -36570.728 -17141.127 30.698291
3250 285.98315 -36657.609 -16778.592 30.422242
3500 304.31528 -36620.307 -17443.862 30.111406
3750 308.13142 -36631.584 -16088.752 29.736823
4000 285.72748 -36778.376 -15532.16 29.47705
4250 320.14328 -36619.293 -15630.93 29.312531
4500 287.26618 -36784.723 -17688.444 29.24987
4750 299.08903 -36673.849 -15760.633 29.128535
5000 301.38115 -36700.488 -17230.746 29.003619
5250 289.88057 -36798.105 -15766.751 28.94962
5500 310.64179 -36627.408 -17900.724 28.907346
5750 305.82993 -36691.958 -15389.646 28.812196
6000 291.45547 -36821.709 -15633.501 28.717326
6250 300.57472 -36697.778 -16022.949 28.714386
6500 294.94985 -36778.347 -15826.402 28.704572
6750 302.1701 -36766.229 -16086.288 28.693671
7000 302.55762 -36709.776 -15829.036 28.686863
7250 300.80932 -36790.754 -17197.299 28.669686
7500 290.22629 -36831.917 -15878.702 28.710207
7750 304.61718 -36743.459 -17326.208 28.813173
8000 300.44248 -36726.238 -16308.488 28.863855
8250 311.04195 -36743.198 -16528.602 28.885219
8500 301.58266 -36749.445 -16449.299 28.863825
8750 309.57633 -36716.48 -17309.703 28.850207
9000 296.9074 -36773.142 -15869.959 28.802893
9250 300.19051 -36725.212 -16376.302 28.701116
9500 296.5616 -36773.212 -15228.275 28.59576
9750 294.16314 -36868.714 -16341.589 28.581707
10000 305.04918 -36746.294 -15915.7 28.541215
10250 300.65848 -36786.401 -15479.167 28.521732
10500 292.03988 -36828.956 -15693.143 28.548343
10750 302.98483 -36745.679 -15882.768 28.549254
11000 299.35022 -36808.07 -15790.344 28.539511
11250 307.32653 -36812.848 -16358.531 28.537355
11500 296.93944 -36765.796 -15370.264 28.58919
11750 305.93844 -36731.073 -17237.903 28.660549
12000 288.68693 -36831.079 -14992.763 28.650025
12250 313.00234 -36759.16 -16818.459 28.656831
12500 296.30078 -36810.525 -16836.68 28.701735
12750 313.35681 -36717.507 -15055.131 28.734798
13000 296.5639 -36853.187 -17245.183 28.711969
13250 303.3509 -36778.336 -14831.842 28.680457
13500 296.9637 -36773.107 -16373.483 28.691137
13750 293.76158 -36859.183 -16245.967 28.663328
14000 311.64448 -36768.988 -15302.343 28.694451
14250 307.19026 -36745.649 -16302.803 28.766771
14500 295.99382 -36775.524 -16184.047 28.828887
14750 308.31551 -36763.424 -15740.235 28.848748
15000 309.72851 -36800.881 -16713.692 28.847667
15250 297.0599 -36862.962 -15559.325 28.816712
15500 300.83134 -36852.906 -16800.623 28.806678
15750 306.35167 -36777.532 -14514.424 28.730182
16000 281.50395 -36823.378 -17213.992 28.708412
16250 300.73028 -36848.15 -14932.423 28.675659
16500 304.21244 -36786.783 -16254.96 28.653366
16750 290.14643 -36854.844 -15452.705 28.602524
17000 312.44087 -36759.404 -15930.418 28.526325
17250 304.61228 -36846.599 -16700.834 28.423804
17500 298.86409 -36831.375 -15594.261 28.339346
17750 295.68524 -36897.233 -17325.916 28.245795
18000 306.52664 -36866.264 -15280.007 28.15135
18250 302.19234 -36863.415 -15666.238 28.016388
18500 291.96283 -36898.414 -15397.853 27.890577
18750 307.12422 -36877.533 -13960.168 27.803221
19000 294.15103 -36917.086 -16920.702 27.743978
19250 307.49951 -36830.703 -13890.3 27.72032
19500 295.71924 -36868.963 -15748.946 27.767926
19750 309.30964 -36849.896 -16287.457 27.824207
20000 302.22889 -36934.877 -14678.576 27.81618
20250 301.82955 -36869.662 -16840.558 27.85391
20500 296.59269 -36901.536 -14508.008 27.842447
20750 305.05462 -36917.003 -16489.595 27.871256
21000 303.35604 -36851.714 -14712.483 27.91986
21250 302.47991 -36895.087 -15224.073 27.942175
21500 298.26981 -36928.937 -15698.021 27.949536
21750 310.66597 -36828.097 -15165.778 28.009399
22000 301.05034 -36925.531 -16846.866 28.086298
22250 303.17407 -36897.653 -15017.148 28.184937
22500 305.96274 -36842.016 -17014.192 28.268956
22750 293.50126 -36917.479 -15222.913 28.236956
23000 302.85371 -36893.935 -15577.355 28.249673
23250 298.90867 -36947.716 -15541.265 28.267006
23500 302.54506 -36873.222 -15900.027 28.189052
23750 293.70496 -36911.241 -16367.597 28.057692
24000 300.88931 -36947.138 -13865.222 27.919589
24250 282.86025 -37010.486 -15784.133 27.781536
24500 299.50718 -36889.736 -14475.996 27.692315
24750 309.44946 -36885.412 -15358.27 27.662891
25000 297.26633 -36928.218 -16640.01 27.612962
25250 305.8489 -36902.974 -14943.178 27.542515
25500 296.30849 -36941.692 -14757.049 27.508457
25750 311.60299 -36926.416 -16473.063 27.504788
26000 293.00181 -36958.278 -15333.052 27.44296
26250 297.07531 -37000.732 -14736.331 27.449949
26500 292.37709 -37025.259 -15890.13 27.518646
26750 298.85839 -36951.146 -15400.925 27.590081
27000 303.03023 -36968.504 -15868.915 27.638514
27250 294.23752 -36928.642 -15288.327 27.768923
27500 309.73961 -36925.531 -15428.899 27.868821
27750 304.75557 -36808.521 -15888.93 27.980977
28000 292.50299 -36887.379 -15799.009 28.092303
28250 304.01856 -36875.885 -14754.637 28.132802
28500 301.38099 -36961.398 -16256.937 28.127082
28750 310.13837 -36876.596 -13570.862 28.173235
29000 299.30307 -36906.975 -17411.139 28.260354
29250 287.70558 -36993.781 -14904.406 28.227257
29500 298.66344 -36906.201 -15691.959 28.239372
29750 302.78867 -36883.874 -14803.756 28.214151
30000 313.05912 -36853.576 -14797.115 28.114691
Loop time of 258.107 on 8 procs for 30000 steps with 1680 atoms
Performance: 10.042 ns/day, 2.390 hours/ns, 116.231 timesteps/s, 195.268 katom-step/s
814.7% CPU use with 1 MPI tasks x 8 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 117.55 | 117.55 | 117.55 | 0.0 | 45.54
Bond | 0.19706 | 0.19706 | 0.19706 | 0.0 | 0.08
Kspace | 119.29 | 119.29 | 119.29 | 0.0 | 46.22
Neigh | 8.331 | 8.331 | 8.331 | 0.0 | 3.23
Comm | 1.3636 | 1.3636 | 1.3636 | 0.0 | 0.53
Output | 4.9195 | 4.9195 | 4.9195 | 0.0 | 1.91
Modify | 6.2799 | 6.2799 | 6.2799 | 0.0 | 2.43
Other | | 0.1771 | | | 0.07
Nlocal: 1680 ave 1680 max 1680 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 6788 ave 6788 max 6788 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 792514 ave 792514 max 792514 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 792514
Ave neighs/atom = 471.73452
Ave special neighs/atom = 1.45
Neighbor list builds = 1463
Dangerous builds = 0
System init for write_data ...
PPPM initialization ...
extracting TIP4P info from pair style
using 12-bit tables for long-range coulomb (src/kspace.cpp:342)
G vector (1/distance) = 0.25237451
grid = 18 18 60
stencil order = 5
estimated absolute RMS force accuracy = 0.0034985124
estimated relative force accuracy = 1.0535666e-05
using double precision KISS FFT
3d grid and FFT values/proc = 39375 19440
Generated 9 of 10 mixed pair_coeff terms from geometric mixing rule
Last active /omp style is kspace_style pppm/tip4p/omp