LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.5 2.16506 375 Created triclinic box = (0 0 0) to (2.5 2.16506 375) with tilt (-1.25 0 0) 1 by 1 by 1 MPI processor grid Created 2 atoms create_atoms CPU = 0.000143051 secs WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 1 1 63 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.482 | 6.482 | 6.482 Mbytes Step Atoms v_pe_metal v_lx_metal v_lz_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pxy_metal 0 2 -16.107242 2.5 375 -968.94945 -968.94945 -1453.4242 -1453.4242 7.2820459e-12 100 2 -16.130133 2.475 375 -230.63617 -230.63617 -345.95425 -345.95425 1.5463145e-10 132 2 -16.131443 2.4674483 375 8.4148632e-12 8.4148632e-12 4.1709902e-10 -3.9185443e-10 2.114417e-10 Loop time of 0.140937 on 1 procs for 132 steps with 2 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.1072416501 -16.1314432352 -16.1314432352 Force two-norm initial, final = 2.60399 2.23199e-14 Force max component initial, final = 1.8413 1.57826e-14 Final line search alpha, max atom move = 1 1.57826e-14 Iterations, force evaluations = 132 134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13829 | 0.13829 | 0.13829 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00073409 | 0.00073409 | 0.00073409 | 0.0 | 0.52 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.05 Modify | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.07 Other | | 0.001743 | | | 1.24 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 574 ave 574 max 574 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 FullNghs: 336 ave 336 max 336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336 Ave neighs/atom = 168 Neighbor list builds = 0 Dangerous builds = 0 Final surface tension = 1.56412132187543e-07 bar*angstrom Cohesive energy = 6.7715766175986 eV/atom Equilibrium lattice constant = 2.46744829302337 angstrom Total wall time: 0:00:00