LAMMPS (22 Aug 2018) # 2d NEMD simulation - no client/server mode units lj atom_style atomic dimension 2 lattice sq2 0.8442 Lattice spacing in x,y,z = 1.53919 1.53919 1.53919 region box prism 0 10 0 8 -0.5 0.5 0 0 0 create_box 2 box Created triclinic box = (0 0 -0.769595) to (15.3919 12.3135 0.769595) with tilt (0 0 0) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 160 atoms Time spent = 0.000396967 secs mass * 1.0 velocity all create 1.44 87287 loop geom region slice block 4 6 INF INF INF INF set region slice type 2 40 settings made for type pair_style lj/cut 2.5 pair_coeff * * 1.0 1.0 1.0 neighbor 0.3 bin neigh_modify delay 0 every 1 check yes fix 1 all nvt/sllod temp 1.0 1.0 1.0 tchain 1 fix 2 all deform 1 xy erate 0.01 remap v thermo_style custom step temp epair etotal press xy thermo 1000 run 50000 Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 1.3 ghost atom cutoff = 1.3 binsize = 0.65, bins = 24 19 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lj/cut, perpetual attributes: half, newton on pair build: half/bin/newton/tri stencil: half/bin/2d/newton/tri bin: standard Per MPI rank memory allocation (min/avg/max) = 3.065 | 3.065 | 3.065 Mbytes Step Temp E_pair TotEng Press Xy 0 1.44 0 1.431 1.2080502 0 1000 1.1326992 0.25863754 1.3842573 6.0588079 0.61567613 2000 1.0158438 0.33502643 1.3445212 7.2638652 1.2313523 3000 1.0968167 0.3149227 1.4048843 7.0653223 1.8470284 4000 1.0070993 0.40611915 1.4069241 7.7283521 2.4627045 5000 1.1153133 0.2674828 1.3758254 6.2949171 3.0783806 6000 1.0170665 0.25843673 1.2691466 6.049412 3.6940568 7000 1.0224605 0.20974914 1.2258193 5.5104976 4.3097329 8000 0.96149374 0.24035439 1.1958388 5.4179146 4.925409 9000 0.87759014 0.2590493 1.1311545 5.8711239 5.5410852 10000 0.83791968 0.23477897 1.0674617 5.666904 6.1567613 11000 0.87702487 0.22958877 1.1011322 5.9068062 6.7724374 12000 0.81507294 0.26375817 1.0737369 5.9166925 7.3881135 13000 0.85655284 0.24676491 1.0979643 5.6918734 -7.3881135 14000 0.84369293 0.27818471 1.1166046 6.4146184 -6.7724374 15000 0.90052173 0.19836095 1.0932544 5.2690913 -6.1567613 16000 0.83836874 0.26921637 1.1023453 5.9579526 -5.5410852 17000 0.90492897 0.21933098 1.1186041 5.6042194 -4.925409 18000 0.90113412 0.24880908 1.1443111 6.0634846 -4.3097329 19000 1.0160445 0.17252962 1.1822239 5.3149334 -3.6940568 20000 0.96217234 0.2414377 1.1975965 5.476653 -3.0783806 21000 0.98229664 0.27569118 1.2518485 5.9340174 -2.4627045 22000 1.0551763 0.26997615 1.3185576 6.2094112 -1.8470284 23000 1.051999 0.34076639 1.3861904 7.082385 -1.2313523 24000 1.1350071 0.23701844 1.3649317 6.1829742 -0.61567613 25000 1.0946409 0.33366032 1.4214597 7.1907559 0 26000 1.1511799 0.24626808 1.3902531 5.8469984 0.61567613 27000 1.1009203 0.25653085 1.3505704 6.1504287 1.2313523 28000 1.0521302 0.2876798 1.3332342 5.9906187 1.8470284 29000 1.0518465 0.21853 1.2638025 5.6577549 2.4627045 30000 0.97264625 0.28758145 1.2541487 6.5769804 3.0783806 31000 1.0133579 0.31575837 1.3227828 6.6650893 3.6940568 32000 1.0714324 0.28757036 1.3523063 6.2682059 4.3097329 33000 1.0739451 0.28062459 1.3478575 6.6862746 4.925409 34000 1.0056867 0.38289586 1.382297 7.1120131 5.5410852 35000 1.0911349 0.26370939 1.3480247 6.1476048 6.1567613 36000 1.0618618 0.28269593 1.3379211 6.9414608 6.7724374 37000 1.0704991 0.29974994 1.3635585 7.0834346 7.3881135 38000 1.1087507 0.2682201 1.3700411 5.8506019 -7.3881135 39000 1.1303733 0.22362416 1.3469326 5.2500269 -6.7724374 40000 1.0174248 0.28956571 1.3006316 6.4491571 -6.1567613 41000 0.95981887 0.29162143 1.2454414 6.4658646 -5.5410852 42000 0.88302144 0.30432252 1.1818251 6.7401923 -4.925409 43000 0.93164419 0.25110308 1.1769245 5.9067383 -4.3097329 44000 0.98352598 0.23322873 1.2106077 5.5606585 -3.6940568 45000 1.0247245 0.26503082 1.2833508 6.533394 -3.0783806 46000 0.93004532 0.32277782 1.2470104 6.4689179 -2.4627045 47000 1.0653176 0.29185413 1.3505135 6.9534569 -1.8470284 48000 1.0401524 0.3420245 1.3756759 6.8016042 -1.2313523 49000 1.0023407 0.31833091 1.314407 6.7385662 -0.61567613 50000 1.0566272 0.28657142 1.3365947 6.261203 0 Loop time of 0.92653 on 1 procs for 50000 steps with 160 atoms Performance: 23312793.646 tau/day, 53964.800 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15063 | 0.15063 | 0.15063 | 0.0 | 16.26 Neigh | 0.11869 | 0.11869 | 0.11869 | 0.0 | 12.81 Comm | 0.035839 | 0.035839 | 0.035839 | 0.0 | 3.87 Output | 0.00064468 | 0.00064468 | 0.00064468 | 0.0 | 0.07 Modify | 0.57422 | 0.57422 | 0.57422 | 0.0 | 61.98 Other | | 0.0465 | | | 5.02 Nlocal: 160 ave 160 max 160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 71 ave 71 max 71 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 362 ave 362 max 362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 362 Ave neighs/atom = 2.2625 Neighbor list builds = 5256 Dangerous builds = 0 Total wall time: 0:00:00