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 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 = 2.8510000 2.8510000 2.8510000 Created orthogonal box = (0.0000000 -34.569389 0.0000000) to (28.223460 34.569389 6.9834953) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.0319229 3.9974908 4.6556635 Created 590 atoms create_atoms CPU = 0.001 seconds 590 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.0319229 3.9974908 4.6556635 Created 590 atoms create_atoms CPU = 0.000 seconds 590 atoms in group lower Displacing atoms ... System init for delete_atoms ... Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 24 3 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 20 atoms, new total = 1160 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 ghost atom cutoff = 6 binsize = 3, bins = 10 24 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 4.616 | 4.616 | 4.616 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4885.8259 0 -4885.8259 7282.4682 63 0 -4945.9598 0 -4945.9598 -12522.55 Loop time of 2.78309 on 1 procs for 63 steps with 1160 atoms 65.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4885.82590868995 -4945.95542760167 -4945.95982219092 Force two-norm initial, final = 106.48348 0.19979526 Force max component initial, final = 34.732346 0.045484560 Final line search alpha, max atom move = 1.0000000 0.045484560 Iterations, force evaluations = 63 114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7732 | 2.7732 | 2.7732 | 0.0 | 99.65 Neigh | 0.0032576 | 0.0032576 | 0.0032576 | 0.0 | 0.12 Comm | 0.0033412 | 0.0033412 | 0.0033412 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003258 | | | 0.12 Nlocal: 1160.00 ave 1160 max 1160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4283.00 ave 4283 max 4283 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: 74840.0 ave 74840 max 74840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74840 Ave neighs/atom = 64.517241 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Setting up cg style minimization ... Unit style : metal Current step : 63 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.616 | 4.616 | 4.616 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63 0 -4945.9598 0 -4945.9598 -12522.55 13627.143 68 0 -4946.437 0 -4946.437 271.71557 13523.908 Loop time of 0.207873 on 1 procs for 5 steps with 1160 atoms 51.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4945.95982219091 -4946.43509341427 -4946.43700211129 Force two-norm initial, final = 177.29966 3.2968566 Force max component initial, final = 132.91852 3.2797327 Final line search alpha, max atom move = 0.00010172333 0.00033362531 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.187 | 0.187 | 0.187 | 0.0 | 89.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020186 | 0.020186 | 0.020186 | 0.0 | 9.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006903 | | | 0.33 Nlocal: 1160.00 ave 1160 max 1160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4008.00 ave 4008 max 4008 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: 74736.0 ave 74736 max 74736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74736 Ave neighs/atom = 64.427586 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 24 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.752 | 4.752 | 4.752 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4946.437 0 -4946.437 271.71557 Loop time of 2.2e-06 on 1 procs for 0 steps with 1160 atoms 136.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.2e-06 | | |100.00 Nlocal: 1160.00 ave 1160 max 1160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4008.00 ave 4008 max 4008 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: 74832.0 ave 74832 max 74832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74832 Ave neighs/atom = 64.510345 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.752 | 4.752 | 4.752 Mbytes Step v_pe_metal c_particle_engsum v_lx_metal v_ly_metal v_lz_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_mindist_metal v_csymsum_metal 0 -4946.437 -4946.437 28.09967 69.138779 6.9611228 271.71557 271.71557 -20.897133 448.7389 387.30494 2.2068228 875.19587 Loop time of 2.2e-06 on 1 procs for 0 steps with 1160 atoms 136.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.2e-06 | | |100.00 Nlocal: 1160.00 ave 1160 max 1160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4008.00 ave 4008 max 4008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37416.0 ave 37416 max 37416 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 74832.0 ave 74832 max 74832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74832 Ave neighs/atom = 64.510345 Neighbor list builds = 0 Dangerous builds = 0 1160 -4946.43700211129 eV 2.20682283663096 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03