LAMMPS (19 Mar 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 = 2.81696 2.81696 2.81696 Created orthogonal box = (0 -28.7302 0) to (24.8787 28.7302 4.87911) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.4654 4.4196 4.87911 Created 316 atoms create_atoms CPU = 0.000329971 secs 316 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.4654 4.4196 4.87911 Created 317 atoms create_atoms CPU = 0.00019002 secs 317 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 7 15 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 17 atoms, new total = 616 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 7 15 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.915 | 4.915 | 4.915 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2366.0474 0 -2366.0474 26520.008 169 0 -2468.8165 0 -2468.8165 59096.205 Loop time of 0.9503 on 1 procs for 169 steps with 616 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 = -2366.04739961 -2468.8143897 -2468.81649614 Force two-norm initial, final = 139.78 0.184638 Force max component initial, final = 49.4101 0.0251977 Final line search alpha, max atom move = 1 0.0251977 Iterations, force evaluations = 169 328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92892 | 0.92892 | 0.92892 | 0.0 | 97.75 Neigh | 0.0062199 | 0.0062199 | 0.0062199 | 0.0 | 0.65 Comm | 0.010137 | 0.010137 | 0.010137 | 0.0 | 1.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005026 | | | 0.53 Nlocal: 616 ave 616 max 616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4914 ave 4914 max 4914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 112826 ave 112826 max 112826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112826 Ave neighs/atom = 183.159 Neighbor list builds = 2 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Setting up cg style minimization ... Unit style : metal Current step : 169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.915 | 4.915 | 4.915 Mbytes Step Temp E_pair E_mol TotEng Press Volume 169 0 -2468.8165 0 -2468.8165 59096.205 6974.8865 200 0 -2473.5871 0 -2473.5871 3583.8154 7149.1941 Loop time of 0.101179 on 1 procs for 31 steps with 616 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 = -2468.81649614 -2473.58496121 -2473.58706947 Force two-norm initial, final = 399.498 4.28642 Force max component initial, final = 360.12 2.358 Final line search alpha, max atom move = 0.000194877 0.00045952 Iterations, force evaluations = 31 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.096507 | 0.096507 | 0.096507 | 0.0 | 95.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010293 | 0.0010293 | 0.0010293 | 0.0 | 1.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003643 | | | 3.60 Nlocal: 616 ave 616 max 616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4859 ave 4859 max 4859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 114024 ave 114024 max 114024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114024 Ave neighs/atom = 185.104 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 7 15 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 5.052 | 5.052 | 5.052 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2473.5871 0 -2473.5871 3583.8154 Loop time of 1.19209e-06 on 1 procs for 0 steps with 616 atoms 167.8% 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 | | 1.192e-06 | | |100.00 Nlocal: 616 ave 616 max 616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4826 ave 4826 max 4826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 111344 ave 111344 max 111344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111344 Ave neighs/atom = 180.753 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) = 5.052 | 5.052 | 5.052 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 -2473.5871 -2473.5871 25.498962 57.460479 4.8793878 3583.8154 3583.8154 -541.61623 11134.108 158.95463 2.298827 3756.8627 Loop time of 1.19209e-06 on 1 procs for 0 steps with 616 atoms 251.7% 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 | | 1.192e-06 | | |100.00 Nlocal: 616 ave 616 max 616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4826 ave 4826 max 4826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55672 ave 55672 max 55672 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 111344 ave 111344 max 111344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111344 Ave neighs/atom = 180.753 Neighbor list builds = 0 Dangerous builds = 0 616 -2473.58706946518 eV 2.29882700783426 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01