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 = 4.96 ghost atom cutoff = 4.96 binsize = 2.48, bins = 2 1 152 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 4.96 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) = 6.388 | 6.388 | 6.388 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 -14.683472 2.5 375 1588.8755 1588.8755 2383.3133 2383.3133 1.4897987e-12 100 2 -14.729254 2.525 375 822.90295 822.90295 1234.3544 1234.3544 -1.9608605e-10 200 2 -14.747442 2.55 375 133.39702 133.39702 200.09553 200.09553 -4.008928e-10 222 2 -14.747974 2.5551607 375 -3.5645545e-09 -3.5645545e-09 -6.0907241e-09 -4.6029394e-09 -4.4313043e-10 Loop time of 0.0053367 on 1 procs for 222 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 = -14.6834719901434 -14.7479741378791 -14.7479741378791 Force two-norm initial, final = 4.2699982 9.7908702e-12 Force max component initial, final = 3.0193447 6.9231907e-12 Final line search alpha, max atom move = 1.0000000 6.9231907e-12 Iterations, force evaluations = 222 224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0046183 | 0.0046183 | 0.0046183 | 0.0 | 86.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.000155 | 0.000155 | 0.000155 | 0.0 | 2.90 Output | 6.18e-05 | 6.18e-05 | 6.18e-05 | 0.0 | 1.16 Modify | 1.31e-05 | 1.31e-05 | 1.31e-05 | 0.0 | 0.25 Other | | 0.0004885 | | | 9.15 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: 48.0000 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48 Ave neighs/atom = 24.000000 Neighbor list builds = 0 Dangerous builds = 0 Final surface tension = -2.28402152616304e-06 bar*angstrom Cohesive energy = 7.37398706893955 eV/atom Equilibrium lattice constant = 2.55516073731891 angstrom Total wall time: 0:00:00