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 = 3.6133156 3.6133156 3.6133156 Created orthogonal box = (0.0000000 -40.401710 0.0000000) to (8.0796194 40.401710 3.6133156) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.8477716 4.8477716 3.6133156 Created 102 atoms create_atoms CPU = 0.000 seconds 102 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.8477716 4.8477716 3.6133156 Created 102 atoms create_atoms CPU = 0.000 seconds 102 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 3 24 2 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 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 198 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 = 3 24 2 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 Per MPI rank memory allocation (min/avg/max) = 4.411 | 4.411 | 4.411 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -686.52828 0 -686.52828 14881.705 54 0 -697.63641 0 -697.63641 -3371.2874 Loop time of 0.415045 on 1 procs for 54 steps with 198 atoms 98.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -686.528284892146 -697.635797848773 -697.636407669698 Force two-norm initial, final = 37.467665 0.072272608 Force max component initial, final = 17.633090 0.015735078 Final line search alpha, max atom move = 1.0000000 0.015735078 Iterations, force evaluations = 54 103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41243 | 0.41243 | 0.41243 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017233 | 0.0017233 | 0.0017233 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008957 | | | 0.22 Nlocal: 198.000 ave 198 max 198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2515.00 ave 2515 max 2515 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: 25900.0 ave 25900 max 25900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25900 Ave neighs/atom = 130.80808 Neighbor list builds = 0 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 : 54 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.412 | 4.412 | 4.412 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54 0 -697.63641 0 -697.63641 -3371.2874 2358.9924 57 0 -697.64917 0 -697.64917 1267.7013 2351.1294 Loop time of 0.0247005 on 1 procs for 3 steps with 198 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 = -697.636407669699 -697.64884567842 -697.649169898512 Force two-norm initial, final = 10.639299 0.11201975 Force max component initial, final = 7.7781220 0.034801014 Final line search alpha, max atom move = 0.0016746161 5.8278338e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024318 | 0.024318 | 0.024318 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 9.27e-05 | 9.27e-05 | 9.27e-05 | 0.0 | 0.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002895 | | | 1.17 Nlocal: 198.000 ave 198 max 198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2601.00 ave 2601 max 2601 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: 25372.0 ave 25372 max 25372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25372 Ave neighs/atom = 128.14141 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 3 24 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.549 | 4.549 | 4.549 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -697.64917 0 -697.64917 1267.7013 Loop time of 2.40002e-06 on 1 procs for 0 steps with 198 atoms 125.0% 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 | | 2.4e-06 | | |100.00 Nlocal: 198.000 ave 198 max 198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2601.00 ave 2601 max 2601 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: 25548.0 ave 25548 max 25548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25548 Ave neighs/atom = 129.03030 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) = 4.549 | 4.549 | 4.549 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 -697.64917 -697.64917 8.0718714 80.803421 3.6047284 1267.7013 1267.7013 -9.4787774 3805.4923 7.090357 2.3203682 126.92763 Loop time of 1.99978e-06 on 1 procs for 0 steps with 198 atoms 150.0% 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 | | 2e-06 | | |100.00 Nlocal: 198.000 ave 198 max 198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2601.00 ave 2601 max 2601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12774.0 ave 12774 max 12774 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 25548.0 ave 25548 max 25548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25548 Ave neighs/atom = 129.03030 Neighbor list builds = 0 Dangerous builds = 0 198 -697.649169898512 eV 2.32036818243745 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00