LAMMPS (1 Aug 2014-ICMS)
WARNING: OMP_NUM_THREADS environment is not set. (../comm.cpp:79)
using 1 OpenMP thread(s) per MPI task
units real
atom_style full
pair_style lj/cut/tip4p/long 1 2 1 1 0.14714951 8
bond_style class2
angle_style harmonic
kspace_style pppm/tip4p 0.0001
read_data data.h2o-smart
orthogonal box = (0 0 0) to (12.4244 12.4244 12.4244)
1 by 2 by 2 MPI processor grid
reading atoms ...
192 atoms
scanning bonds ...
2 = max bonds/atom
scanning angles ...
1 = max angles/atom
reading bonds ...
128 bonds
reading angles ...
64 angles
2 = max # of 1-2 neighbors
1 = max # of 1-3 neighbors
1 = max # of 1-4 neighbors
2 = max # of special neighbors
pair_coeff * 2 0.0 0.0
pair_coeff 1 1 0.1852 3.1589022
#q-tip4pf bond parameters
bond_coeff 1 0.9419 607.19354 -1388.6516 1852.577
angle_coeff 1 43.93 107.4
timestep 0.5
velocity all create 300.0 1112 dist gaussian mom yes
thermo 100
thermo_style custom step temp pe ke etotal
# smart sampling with GLE: best efficiency on slow diffusive modes,
# and as good as possible on higher-frequency modes
fix 1 all gle 6 300.0 300.0 31415 smart.A
fix_modify 1 energy no
#dump 1 all atom 100 h2o-smart.lammpstrj
#dump 2 all image 1000 h2o-smart.*.jpg element element # zoom 1.4
#dump_modify 2 pad 5 element O H
#dump 3 all movie 100 movie.mp4 element element # zoom 1.4
#dump_modify 3 pad 5 element O H
run 10000
PPPM initialization ...
extracting TIP4P info from Pair style
G vector (1/distance) = 0.352417
grid = 10 10 10
stencil order = 5
estimated absolute RMS force accuracy = 0.0229722
estimated relative force accuracy = 6.91802e-05
using double precision FFTs
3d grid and FFT values/proc = 2448 300
WARNING: Inconsistent image flags (../domain.cpp:678)
Memory usage per processor = 13.7359 Mbytes
Step Temp PotEng KinEng TotEng
0 300 -670.21649 170.80042 -499.41607
100 295.88137 -657.65276 168.45554 -489.19722
200 284.05799 -650.0925 161.72407 -488.36843
300 313.3331 -658.16856 178.39141 -479.77715
400 304.14736 -659.85196 173.16165 -486.6903
500 318.50164 -665.55166 181.33404 -484.21762
600 296.41267 -659.40957 168.75802 -490.65154
700 309.03059 -659.26084 175.94185 -483.31899
800 293.25246 -654.40914 166.95881 -487.45033
900 306.92764 -656.52174 174.74456 -481.77717
1000 313.76575 -665.47423 178.63774 -486.8365
1100 304.95633 -660.68862 173.62223 -487.0664
1200 284.68241 -652.81785 162.07958 -490.73827
1300 318.04645 -661.0726 181.07489 -479.99771
1400 338.22174 -675.61204 192.56138 -483.05066
1500 300.96611 -660.27242 171.35045 -488.92196
1600 295.56178 -656.66734 168.27358 -488.39375
1700 281.58594 -655.29588 160.31665 -494.97923
1800 289.59603 -664.77754 164.87707 -499.90046
1900 280.7273 -665.45675 159.8278 -505.62896
2000 289.50393 -664.84434 164.82464 -500.0197
2100 300.25869 -679.11373 170.94769 -508.16604
2200 306.66905 -678.28849 174.59734 -503.69115
2300 297.2591 -668.75553 169.23992 -499.51561
2400 307.82783 -665.39293 175.25707 -490.13586
2500 287.87939 -643.19603 163.89973 -479.29629
2600 296.50138 -649.28422 168.80853 -480.47569
2700 296.85088 -646.76981 169.00751 -477.7623
2800 305.25635 -646.33397 173.79304 -472.54093
2900 313.39174 -640.62639 178.4248 -462.2016
3000 310.8556 -639.9832 176.98089 -463.00232
3100 328.82247 -653.63125 187.21005 -466.4212
3200 314.02674 -644.56266 178.78632 -465.77634
3300 320.81478 -640.90277 182.65099 -458.25178
3400 324.41628 -649.51697 184.70145 -464.81552
3500 279.36781 -631.47879 159.0538 -472.42499
3600 303.9075 -644.99454 173.02509 -471.96944
3700 298.27771 -640.27358 169.81986 -470.45372
3800 313.98418 -645.80496 178.76209 -467.04287
3900 317.62711 -645.97739 180.83614 -465.14124
4000 295.75878 -630.53444 168.38574 -462.14869
4100 297.15265 -641.342 169.17932 -472.16268
4200 314.60353 -647.1229 179.11471 -468.00819
4300 330.10353 -646.63256 187.9394 -458.69317
4400 328.58768 -650.03546 187.07637 -462.95908
4500 316.41869 -647.71538 180.14814 -467.56724
4600 315.49848 -640.47174 179.62424 -460.8475
4700 312.11811 -638.00515 177.69968 -460.30547
4800 272.21266 -620.67487 154.98012 -465.69475
4900 307.10502 -638.27502 174.84555 -463.42947
5000 306.36586 -638.32108 174.42472 -463.89636
5100 304.90338 -642.63018 173.59208 -469.0381
5200 294.84484 -637.7008 167.8654 -469.8354
5300 289.34635 -634.01697 164.73492 -469.28205
5400 324.28339 -655.96022 184.62579 -471.33443
5500 325.84687 -648.16412 185.51594 -462.64818
5600 315.882 -641.56829 179.84259 -461.7257
5700 328.05766 -638.51562 186.77462 -451.741
5800 308.39283 -620.78458 175.57875 -445.20584
5900 342.88735 -638.07229 195.21767 -442.85462
6000 339.26082 -643.97919 193.15296 -450.82623
6100 336.50899 -641.75039 191.58625 -450.16415
6200 347.75086 -654.76368 197.98664 -456.77704
6300 338.07133 -648.34066 192.47575 -455.86491
6400 292.64954 -625.54627 166.61555 -458.93072
6500 297.16356 -638.34376 169.18553 -469.15822
6600 294.98918 -637.09268 167.94758 -469.1451
6700 296.96371 -638.67046 169.07175 -469.59871
6800 281.27735 -630.24845 160.14096 -470.10749
6900 287.69935 -631.59296 163.79723 -467.79573
7000 298.83666 -626.06096 170.13809 -455.92288
7100 292.08657 -625.67668 166.29502 -459.38166
7200 300.2936 -633.93973 170.96757 -462.97216
7300 315.6969 -650.82005 179.7372 -471.08285
7400 328.08988 -657.11329 186.79296 -470.32033
7500 309.26342 -633.44574 176.0744 -457.37134
7600 295.57777 -621.07455 168.28269 -452.79186
7700 296.3134 -618.70377 168.70151 -450.00226
7800 301.9122 -635.86245 171.8891 -463.97335
7900 301.3228 -622.77615 171.55353 -451.22262
8000 313.90589 -625.4144 178.71752 -446.69688
8100 308.98593 -615.94255 175.91642 -440.02613
8200 310.84364 -616.09898 176.97408 -439.1249
8300 319.18906 -635.27485 181.72542 -453.54943
8400 320.31795 -638.8288 182.36813 -456.46067
8500 310.50579 -634.55739 176.78173 -457.77567
8600 307.93528 -633.84331 175.31825 -458.52507
8700 326.23865 -637.21282 185.73899 -451.47383
8800 284.00857 -616.99953 161.69594 -455.30359
8900 283.01114 -611.16678 161.12807 -450.03872
9000 303.35058 -618.08374 172.70802 -445.37573
9100 306.31681 -638.63132 174.39679 -464.23452
9200 286.22518 -625.13156 162.95793 -462.17362
9300 308.88134 -631.10146 175.85687 -455.24459
9400 306.89907 -635.53704 174.72829 -460.80874
9500 304.27482 -638.716 173.23422 -465.48179
9600 307.88573 -642.53362 175.29004 -467.24359
9700 294.91869 -648.06885 167.90745 -480.1614
9800 280.418 -643.36709 159.6517 -483.71539
9900 296.41078 -660.41884 168.75695 -491.6619
10000 283.21156 -649.88202 161.24218 -488.63984
Loop time of 11.0454 on 4 procs for 10000 steps with 192 atoms
90.7% CPU use with 4 MPI tasks x 1 OpenMP threads
Performance: 39.111 ns/day 0.614 hours/ns 905.355 timesteps/s
MPI task timings breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 4.5892 | 4.96 | 5.246 | 12.3 | 44.91
Bond | 0.03494 | 0.036094 | 0.037234 | 0.5 | 0.33
Kspace | 2.3497 | 2.6177 | 2.9674 | 15.9 | 23.70
Neigh | 0.098742 | 0.099783 | 0.10053 | 0.2 | 0.90
Comm | 0.96082 | 0.99432 | 1.0269 | 2.6 | 9.00
Output | 0.0028474 | 0.0055492 | 0.012076 | 5.1 | 0.05
Modify | 1.867 | 1.9894 | 2.1037 | 6.8 | 18.01
Other | | 0.3425 | | | 3.10
Nlocal: 48 ave 58 max 43 min
Histogram: 1 1 1 0 0 0 0 0 0 1
Nghost: 2300.75 ave 2320 max 2286 min
Histogram: 1 0 1 0 1 0 0 0 0 1
Neighs: 10970 ave 13103 max 9938 min
Histogram: 1 2 0 0 0 0 0 0 0 1
Total # of neighbors = 43880
Ave neighs/atom = 228.542
Ave special neighs/atom = 2
Neighbor list builds = 139
Dangerous builds = 0