LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.5000000 2.1650635 375.00000 Created triclinic box = (0.0000000 0.0000000 0.0000000) to (2.5000000 2.1650635 375.00000) with tilt (-1.2500000 0.0000000 0.0000000) 1 by 1 by 1 MPI processor grid Created 2 atoms create_atoms CPU = 0.000 seconds WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 2 1 116 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 6.413 | 6.413 | 6.413 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 -14.718014 2.5 375 762.35938 762.35938 1143.5391 1143.5391 1.5546488e-10 100 2 -14.734836 2.525 375 130.02425 130.02425 195.03637 195.03637 -4.8085112e-10 123 2 -14.73538 2.5304659 375 -6.2269228e-10 -6.2269228e-10 -2.818237e-09 9.5016021e-10 -5.7018421e-10 Loop time of 0.0037305 on 1 procs for 123 steps with 2 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -14.7180140457339 -14.7353804793187 -14.7353804793187 Force two-norm initial, final = 2.0487906 1.6938376e-12 Force max component initial, final = 1.4487137 1.1977241e-12 Final line search alpha, max atom move = 1.0000000 1.1977241e-12 Iterations, force evaluations = 123 125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0031365 | 0.0031365 | 0.0031365 | 0.0 | 84.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.000151 | 0.000151 | 0.000151 | 0.0 | 4.05 Output | 3.45e-05 | 3.45e-05 | 3.45e-05 | 0.0 | 0.92 Modify | 8.0999e-06 | 8.0999e-06 | 8.0999e-06 | 0.0 | 0.22 Other | | 0.0004004 | | | 10.73 Nlocal: 2.00000 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 194.000 ave 194 max 194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 90.0000 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90 Ave neighs/atom = 45.000000 Neighbor list builds = 0 Dangerous builds = 0 Final surface tension = -1.05683888934879e-06 bar*angstrom Cohesive energy = 7.36769023965935 eV/atom Equilibrium lattice constant = 2.53046592012797 angstrom Total wall time: 0:00:00