LAMMPS (22 Aug 2018) # 2d NEMD simulation - client script variable mode index file if "${mode} == file" then "message client md file tmp.couple" elif "${mode} == zmq" "message client md zmq localhost:5555" elif "${mode} == mpione" "message client md mpi/one" elif "${mode} == mpitwo" "message client md mpi/two tmp.couple" message client md mpi/two tmp.couple units lj atom_style atomic dimension 2 atom_modify sort 0 0.0 map yes 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 = 0.000543118 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 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 fix 3 all client/md fix_modify 3 energy yes 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 = 0 ghost atom cutoff = 0 binsize = 15.3919, bins = 1 1 1 0 neighbor lists, perpetual/occasional/extra = 0 0 0 Per MPI rank memory allocation (min/avg/max) = 2.308 | 2.308 | 2.308 Mbytes Step Temp E_pair TotEng Press Xy 0 1.44 0 1.431 1.2080502 0 1000 1.0086399 0 1.3760711 6.8772078 0.61567613 2000 1.0707188 0 1.3744107 6.628097 1.2313523 3000 1.0627515 0 1.310096 6.1647179 1.8470284 4000 0.94091054 0 1.268976 6.4723215 2.4627045 5000 1.0218949 0 1.2430242 5.6945977 3.0783806 6000 0.98649481 0 1.1997565 5.2870413 3.6940568 7000 0.9047957 0 1.1461262 5.9291636 4.3097329 8000 0.85697614 0 1.0437412 5.0652097 4.925409 9000 0.84208329 0 1.109218 6.1749808 5.5410852 10000 0.86418108 0 1.1594773 6.2581867 6.1567613 11000 0.95136356 0 1.1650901 5.8389085 6.7724374 12000 0.94571583 0 1.2210342 6.2498816 7.3881135 13000 0.95994288 0 1.2172042 5.9608165 -7.3881135 14000 0.99053999 0 1.2925597 6.9994446 -6.7724374 15000 1.0316726 0 1.3346023 6.6902672 -6.1567613 16000 0.99537481 0 1.3227696 7.0301123 -5.5410852 17000 1.0306843 0 1.3101457 6.4750102 -4.925409 18000 1.071154 0 1.2947547 5.695888 -4.3097329 19000 0.97120752 0 1.3035465 7.3945362 -3.6940568 20000 0.97198994 0 1.2244663 6.0047605 -3.0783806 21000 0.97943545 0 1.2393394 6.3871012 -2.4627045 22000 0.98550707 0 1.1768148 5.019967 -1.8470284 23000 0.96920052 0 1.1730698 5.7944947 -1.2313523 24000 0.94069959 0 1.184119 5.8434876 -0.61567613 25000 0.91569312 0 1.1642118 5.668997 0 26000 0.98882932 0 1.1999248 5.0115507 0.61567613 27000 0.8972608 0 1.2556546 7.0837158 1.2313523 28000 0.93554756 0 1.2221911 5.9302841 1.8470284 29000 0.97894608 0 1.2168736 5.5766766 2.4627045 30000 0.97877055 0 1.2575839 6.4308887 3.0783806 31000 1.0002387 0 1.2338069 5.3873124 3.6940568 32000 0.89608618 0 1.2382021 6.7892204 4.3097329 33000 0.87439302 0 1.2252635 7.078134 4.925409 34000 1.076102 0 1.2991393 5.5556892 5.5410852 35000 1.0018689 0 1.272105 6.1320483 6.1567613 36000 0.93327214 0 1.2428039 7.0030867 6.7724374 37000 1.0770236 0 1.3002931 5.4996076 7.3881135 38000 0.98715132 0 1.215562 5.5958335 -7.3881135 39000 0.95028417 0 1.2566706 6.4133713 -6.7724374 40000 1.0445585 0 1.241151 5.3589806 -6.1567613 41000 0.93799713 0 1.2109086 6.4957845 -5.5410852 42000 0.99231038 0 1.2228781 5.9363471 -4.925409 43000 0.97913815 0 1.1854842 5.8837987 -4.3097329 44000 0.86748838 0 1.1616201 6.8991278 -3.6940568 45000 0.96284421 0 1.1549383 5.1226785 -3.0783806 46000 0.98701623 0 1.170581 4.9719567 -2.4627045 47000 0.92618683 0 1.2146576 6.7100075 -1.8470284 48000 1.0092593 0 1.2523988 5.7067864 -1.2313523 49000 1.0187472 0 1.271608 5.3355092 -0.61567613 50000 1.0194881 0 1.2831094 6.2449759 0 Loop time of 4.80282 on 1 procs for 50000 steps with 160 atoms Performance: 4497356.047 tau/day, 10410.546 timesteps/s 50.2% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0.0032325 | 0.0032325 | 0.0032325 | 0.0 | 0.07 Comm | 0.033613 | 0.033613 | 0.033613 | 0.0 | 0.70 Output | 0.00089812 | 0.00089812 | 0.00089812 | 0.0 | 0.02 Modify | 4.6706 | 4.6706 | 4.6706 | 0.0 | 97.25 Other | | 0.09449 | | | 1.97 Nlocal: 160 ave 160 max 160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 5270 Dangerous builds = 0 Total wall time: 0:00:04