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 zmq localhost:5555 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) 2 by 1 by 1 MPI processor grid create_atoms 1 box Created 160 atoms Time spent = 0.000673056 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 1.0876599 0 1.3637783 6.063363 0.61567613 2000 1.0722996 0 1.4108622 7.0518942 1.2313523 3000 1.0580774 0 1.3845895 6.0395275 1.8470284 4000 1.0068006 0 1.3804387 7.0944598 2.4627045 5000 0.95391814 0 1.2578438 6.1878831 3.0783806 6000 0.93492945 0 1.2711287 7.0440517 3.6940568 7000 0.94107853 0 1.2384371 6.1438077 4.3097329 8000 0.89711744 0 1.145748 6.3558305 4.925409 9000 0.90190304 0 1.0860684 4.957098 5.5410852 10000 0.84255749 0 1.0376892 5.2351795 6.1567613 11000 0.90250882 0 1.0497695 4.3844838 6.7724374 12000 0.83461274 0 1.0281949 5.1534361 7.3881135 13000 0.80315331 0 1.0226333 5.757222 -7.3881135 14000 0.81820939 0 0.99276466 4.6943725 -6.7724374 15000 0.8239631 0 1.0408289 5.1669006 -6.1567613 16000 0.88908894 0 1.1554855 6.3510278 -5.5410852 17000 0.98268136 0 1.2086981 5.6302847 -4.925409 18000 1.0098162 0 1.3687676 7.5243587 -4.3097329 19000 1.0795086 0 1.4562691 7.639418 -3.6940568 20000 1.1932155 0 1.5278988 7.0668432 -3.0783806 21000 1.2424296 0 1.6048792 7.959585 -2.4627045 22000 1.297169 0 1.7421262 8.9432388 -1.8470284 23000 1.2863494 0 1.7236774 8.3584973 -1.2313523 24000 1.4084347 0 1.7370339 7.2729078 -0.61567613 25000 1.3339728 0 1.6883255 7.529098 0 26000 1.1483243 0 1.5155578 7.3869994 0.61567613 27000 1.1372606 0 1.4368323 7.0580136 1.2313523 28000 1.0518579 0 1.355311 6.478857 1.8470284 29000 1.0581145 0 1.2535509 5.3697479 2.4627045 30000 0.93612564 0 1.185532 5.5520142 3.0783806 31000 0.94387516 0 1.1716454 5.8655485 3.6940568 32000 0.83953515 0 1.0737746 5.5551953 4.3097329 33000 0.84862926 0 1.0564042 5.7795428 4.925409 34000 0.83621877 0 1.079387 5.7514243 5.5410852 35000 0.86938506 0 1.031783 4.5897825 6.1567613 36000 0.88990609 0 1.0807597 5.3751744 6.7724374 37000 0.89534631 0 1.1238882 5.2400355 7.3881135 38000 0.98545003 0 1.2121125 5.7783854 -7.3881135 39000 0.96737778 0 1.2472934 6.1139 -6.7724374 40000 1.0664194 0 1.2956811 5.7353661 -6.1567613 41000 1.0681494 0 1.3269435 6.3102722 -5.5410852 42000 1.0875422 0 1.3963739 7.1208066 -4.925409 43000 1.0968173 0 1.3388062 6.1704339 -4.3097329 44000 1.1182109 0 1.3773214 7.0872686 -3.6940568 45000 1.1243261 0 1.432186 6.884782 -3.0783806 46000 1.039713 0 1.4389721 7.5585257 -2.4627045 47000 1.0816108 0 1.4100361 6.4611126 -1.8470284 48000 0.97637127 0 1.3605389 7.3992744 -1.2313523 49000 1.0361978 0 1.2721873 5.8166109 -0.61567613 50000 0.92367087 0 1.1875669 6.4685214 0 Loop time of 13.6129 on 2 procs for 50000 steps with 160 atoms Performance: 1586733.497 tau/day, 3672.994 timesteps/s 59.3% CPU use with 2 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 | 0.0015125 | 0.0015551 | 0.0015976 | 0.1 | 0.01 Comm | 0.026598 | 0.028413 | 0.030227 | 1.1 | 0.21 Output | 0.00046492 | 0.00063884 | 0.00081277 | 0.0 | 0.00 Modify | 13.465 | 13.483 | 13.501 | 0.5 | 99.04 Other | | 0.0994 | | | 0.73 Nlocal: 80 ave 80 max 80 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 0 ave 0 max 0 min Histogram: 2 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 2 0 0 0 0 0 0 0 0 0 Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 5257 Dangerous builds = 0 Total wall time: 0:00:13