LAMMPS (29 Aug 2024 - Development - patch_29Aug2024-394-g75f86a68a7-modified) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task # 2d NEMD simulation units lj atom_style atomic dimension 2 lattice sq2 0.8442 Lattice spacing in x,y,z = 1.5391903 1.5391903 1.5391903 region box prism 0 10 0 8 -0.5 0.5 0 0 0 create_box 2 box Created triclinic box = (0 0 -0.76959516) to (15.391903 12.313523 0.76959516) with tilt (0 0 0) 2 by 2 by 1 MPI processor grid create_atoms 1 box Created 160 atoms using lattice units in triclinic box = (0 0 -0.76959516) to (15.391903 12.313523 0.76959516) with tilt (0 0 0) create_atoms CPU = 0.001 seconds 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 Setting atom values ... 40 settings made for type pair_style lj/cut 4.0 pair_coeff * * 1.0 1.0 neighbor 0.3 bin neigh_modify delay 0 every 1 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 #dump 1 all custom 500 dump.nemd id type x y z #dump 2 all image 100 image.*.jpg type type adiam 1.2 #dump_modify 2 pad 5 #dump 3 all movie 100 movie.mpg type type adiam 1.2 #dump_modify 3 pad 5 thermo 50 run 1000 Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.3 ghost atom cutoff = 4.3 binsize = 2.15, bins = 8 6 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lj/cut, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton/tri stencil: half/bin/2d/tri bin: standard Per MPI rank memory allocation (min/avg/max) = 3.064 | 3.064 | 3.064 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 1.44 -2.6548731 0 -1.2238731 1.9354912 189.52855 50 0.97904822 -2.1934929 0 -1.2205637 5.0001562 189.52855 100 0.96423603 -2.1711413 0 -1.2129318 5.3040025 189.52855 150 0.96430794 -2.153062 0 -1.194781 5.3988945 189.52855 200 1.056585 -2.2379316 0 -1.1879503 5.0007883 189.52855 250 1.0183256 -2.1921531 0 -1.1801921 5.5370076 189.52855 300 0.96855552 -2.140465 0 -1.177963 5.7188412 189.52855 350 1.0115567 -2.1883272 0 -1.1830927 5.4437104 189.52855 400 0.93743103 -2.1230826 0 -1.1915105 5.7059909 189.52855 450 1.1120368 -2.3041274 0 -1.1990408 4.646396 189.52855 500 0.99611106 -2.2039016 0 -1.2140162 5.1526658 189.52855 550 1.1075519 -2.3349751 0 -1.2343453 4.0671355 189.52855 600 1.0550783 -2.3126484 0 -1.2641644 4.5423735 189.52855 650 0.98516169 -2.2664919 0 -1.2874875 4.8365475 189.52855 700 0.97899201 -2.2815136 0 -1.3086403 4.5415389 189.52855 750 1.0107776 -2.3375258 0 -1.3330656 4.3655082 189.52855 800 0.97711804 -2.3221241 0 -1.3511131 4.2153988 189.52855 850 0.8984454 -2.258341 0 -1.3655108 4.6759265 189.52855 900 0.85409237 -2.2157566 0 -1.3670024 5.0180073 189.52855 950 0.90195434 -2.2500988 0 -1.3537817 4.8189466 189.52855 1000 1.0047283 -2.3359434 0 -1.3374947 4.0788763 189.52855 Loop time of 0.0158907 on 4 procs for 1000 steps with 160 atoms Performance: 27185684.597 tau/day, 62929.825 timesteps/s, 10.069 Matom-step/s 98.0% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0044606 | 0.004562 | 0.0047619 | 0.2 | 28.71 Neigh | 0.0023154 | 0.0023979 | 0.002494 | 0.1 | 15.09 Comm | 0.0051743 | 0.0054807 | 0.0056638 | 0.3 | 34.49 Output | 7.5535e-05 | 8.9889e-05 | 0.00012988 | 0.0 | 0.57 Modify | 0.002223 | 0.0023624 | 0.0026372 | 0.3 | 14.87 Other | | 0.0009979 | | | 6.28 Nlocal: 40 ave 42 max 38 min Histogram: 1 0 1 0 0 0 0 1 0 1 Nghost: 163.5 ave 166 max 162 min Histogram: 2 0 0 0 0 1 0 0 0 1 Neighs: 970.25 ave 1016 max 942 min Histogram: 1 1 0 0 1 0 0 0 0 1 Total # of neighbors = 3881 Ave neighs/atom = 24.25625 Neighbor list builds = 106 Dangerous builds = 0 Total wall time: 0:00:00