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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 2 1 111 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 6.411 | 6.411 | 6.411 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 -14.622772 2.5 375 -1158.3095 -1158.3095 -1737.4643 -1737.4643 -7.4489935e-12 100 2 -14.656159 2.475 375 -595.56757 -595.56757 -893.35135 -893.35135 2.3001898e-10 196 2 -14.666917 2.4513409 375 -4.0112178e-09 -4.0112178e-09 -5.2141245e-09 -6.8195289e-09 5.5769861e-10 Loop time of 0.00587 on 1 procs for 196 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 = -14.6227722143389 -14.6669174265934 -14.6669174265934 Force two-norm initial, final = 3.1128804 1.0570067e-11 Force max component initial, final = 2.2011389 7.4741664e-12 Final line search alpha, max atom move = 1.0000000 7.4741664e-12 Iterations, force evaluations = 196 198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0049142 | 0.0049142 | 0.0049142 | 0.0 | 83.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002392 | 0.0002392 | 0.0002392 | 0.0 | 4.07 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.59 Modify | 2.4e-05 | 2.4e-05 | 2.4e-05 | 0.0 | 0.41 Other | | 0.0006578 | | | 11.21 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: 114.000 ave 114 max 114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114 Ave neighs/atom = 57.000000 Neighbor list builds = 0 Dangerous builds = 0 Final surface tension = -1.95529667196693e-06 bar*angstrom Cohesive energy = 7.3334587132967 eV/atom Equilibrium lattice constant = 2.4513408954183 angstrom Total wall time: 0:00:00