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 = 4.1 ghost atom cutoff = 4.1 binsize = 2.05, bins = 2 2 183 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 4.1 pair build: full/bin/ghost stencil: full/ghost/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) = 6.358 | 6.358 | 6.358 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 -14.773731 2.5 375 779.74396 779.74396 1169.6159 1169.6159 -1.7176503e-11 100 2 -14.79062 2.525 375 116.79383 116.79383 175.19074 175.19074 -3.1153628e-10 120 2 -14.791038 2.5296785 375 -2.1124889e-09 -2.1124889e-09 -3.7352457e-09 -2.6022209e-09 -3.5472583e-10 Loop time of 0.0029371 on 1 procs for 120 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 = -14.7737308784823 -14.7910382644827 -14.7910382644827 Force two-norm initial, final = 2.0955105 5.7445705e-12 Force max component initial, final = 1.4817497 4.0620248e-12 Final line search alpha, max atom move = 1.0000000 4.0620248e-12 Iterations, force evaluations = 120 122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0025154 | 0.0025154 | 0.0025154 | 0.0 | 85.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 8.06e-05 | 8.06e-05 | 8.06e-05 | 0.0 | 2.74 Output | 3.4e-05 | 3.4e-05 | 3.4e-05 | 0.0 | 1.16 Modify | 8.8e-06 | 8.8e-06 | 8.8e-06 | 0.0 | 0.30 Other | | 0.0002983 | | | 10.16 Nlocal: 2.00000 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 98.0000 ave 98 max 98 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: 36.0000 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36 Ave neighs/atom = 18.000000 Neighbor list builds = 0 Dangerous builds = 0 Final surface tension = -1.40071714646932e-06 bar*angstrom Cohesive energy = 7.39551913224135 eV/atom Equilibrium lattice constant = 2.52967846913121 angstrom Total wall time: 0:00:00