LAMMPS (24 Jan 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 = 4.06121 4.06121 4.06121 Created orthogonal box = (0 -71.7394 0) to (41.4164 71.7394 7.03423) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.37176 6.43779 7.03423 Created 1249 atoms create_atoms CPU = 0.00186491 secs 1249 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.37176 6.43779 7.03423 Created 1249 atoms create_atoms CPU = 0.00133896 secs 1249 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 = 9.80032 ghost atom cutoff = 9.80032 binsize = 4.90016, bins = 9 30 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 9.80032 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 26 atoms, new total = 2472 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.80032 ghost atom cutoff = 9.80032 binsize = 4.90016, bins = 9 30 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.80032 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) = 6.944 | 6.944 | 6.944 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6588.3098 0 -6588.3098 1170.2852 41 0 -6643.5092 0 -6643.5092 -4208.9991 Loop time of 1.30762 on 1 procs for 41 steps with 2472 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 = -6588.30979559 -6643.50365451 -6643.50924777 Force two-norm initial, final = 35.0661 0.217697 Force max component initial, final = 6.16571 0.0186172 Final line search alpha, max atom move = 1 0.0186172 Iterations, force evaluations = 41 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2782 | 1.2782 | 1.2782 | 0.0 | 97.75 Neigh | 0.015753 | 0.015753 | 0.015753 | 0.0 | 1.20 Comm | 0.0079801 | 0.0079801 | 0.0079801 | 0.0 | 0.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005656 | | | 0.43 Nlocal: 2472 ave 2472 max 2472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12623 ave 12623 max 12623 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: 551674 ave 551674 max 551674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551674 Ave neighs/atom = 223.169 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 41 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.944 | 6.944 | 6.944 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41 0 -6643.5092 0 -6643.5092 -4208.9991 41800.034 43 0 -6643.5795 0 -6643.5795 -2437.9282 41699.857 Loop time of 0.0816381 on 1 procs for 2 steps with 2472 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 = -6643.50924777 -6643.57474665 -6643.57947484 Force two-norm initial, final = 81.9311 0.305997 Force max component initial, final = 64.6893 0.180475 Final line search alpha, max atom move = 5.87055e-05 1.05949e-05 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.079888 | 0.079888 | 0.079888 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00043917 | 0.00043917 | 0.00043917 | 0.0 | 0.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001311 | | | 1.61 Nlocal: 2472 ave 2472 max 2472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12668 ave 12668 max 12668 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: 553254 ave 553254 max 553254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553254 Ave neighs/atom = 223.808 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 = 9.80032 ghost atom cutoff = 9.80032 binsize = 4.90016, bins = 9 30 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.80032 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) = 7.082 | 7.082 | 7.082 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6643.5795 0 -6643.5795 -2437.9282 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2472 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: 2472 ave 2472 max 2472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12668 ave 12668 max 12668 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: 553394 ave 553394 max 553394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553394 Ave neighs/atom = 223.865 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) = 7.082 | 7.082 | 7.082 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 -6643.5795 -6643.5795 41.37317 143.47879 7.0247047 -2437.9282 -2437.9282 6.926916 -7316.6078 -4.103721 2.6367538 1313.8602 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2472 atoms 139.8% 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 | | 2.146e-06 | | |100.00 Nlocal: 2472 ave 2472 max 2472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12668 ave 12668 max 12668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276697 ave 276697 max 276697 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553394 ave 553394 max 553394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553394 Ave neighs/atom = 223.865 Neighbor list builds = 0 Dangerous builds = 0 2472 -6643.57947484152 eV 2.63675383270941 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01