LAMMPS (28 Mar 2023) Lattice spacing in x,y,z = 1.796053 1.796053 1.796053 Created orthogonal box = (0 0 -0.01796053) to (71.842121 71.842121 0.01796053) 1 by 1 by 1 MPI processor grid Read molecule template dumbbell: 1 molecules 0 fragments 2 atoms with max type 2 1 bonds with max type 1 0 angles with max type 0 0 dihedrals with max type 0 0 impropers with max type 0 Created 3200 atoms using lattice units in orthogonal box = (0 0 -0.01796053) to (71.842121 71.842121 0.01796053) create_atoms CPU = 0.001 seconds 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 = 1.722462 ghost atom cutoff = 2.5 binsize = 0.86123102, bins = 84 84 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lj/cut, perpetual attributes: half, newton on pair build: half/bin/newton stencil: half/bin/2d bin: standard Setting up cg style minimization ... Unit style : lj Current step : 0 Per MPI rank memory allocation (min/avg/max) = 5.29 | 5.29 | 5.29 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 2.3833175 8.00923e-27 2.3833175 11.325389 47 0 6.0460829e-08 7.6942658e-10 6.1230255e-08 6.5276698e-05 Loop time of 0.0118612 on 1 procs for 47 steps with 3200 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 2.38331745115233 6.12302551450766e-08 6.12302551450766e-08 Force two-norm initial, final = 10201.049 0.22122962 Force max component initial, final = 800.67397 0.057086096 Final line search alpha, max atom move = 0.14970565 0.0085461111 Iterations, force evaluations = 47 194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00458 | 0.00458 | 0.00458 | 0.0 | 38.61 Bond | 0.0025306 | 0.0025306 | 0.0025306 | 0.0 | 21.33 Neigh | 0.00055901 | 0.00055901 | 0.00055901 | 0.0 | 4.71 Comm | 0.00058498 | 0.00058498 | 0.00058498 | 0.0 | 4.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003607 | | | 30.41 Nlocal: 3200 ave 3200 max 3200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 498 ave 498 max 498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5536 ave 5536 max 5536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5536 Ave neighs/atom = 1.73 Ave special neighs/atom = 1 Neighbor list builds = 2 Dangerous builds = 0 create bodies CPU = 0.001 seconds 1600 rigid bodies with 3200 atoms 1.0000118 = max distance from body owner to body atom Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : lj Current step : 47 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.335 | 9.335 | 9.335 Mbytes Step Temp E_pair E_mol TotEng Press 47 0.99732468 6.0460829e-08 7.6942658e-10 0.7476819 -0.038107377 1000 0.96780441 0.12200131 7.6942658e-10 0.84755218 1.7241812 2000 1.0065946 0.12058991 7.6942658e-10 0.87522129 1.7362091 3000 0.99953641 0.13108324 7.6942658e-10 0.88042319 1.8044947 Segmentation fault (core dumped)