LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.59279 3.59279 3.59279 Created orthogonal box = (0 -64.6738 0) to (45.7287 64.6738 5.08097) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.21007 5.98798 5.08097 Created 1300 atoms create_atoms CPU = 0.00071311 secs 1300 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.21007 5.98798 5.08097 Created 1300 atoms create_atoms CPU = 0.00059104 secs 1300 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 = 6.98409 ghost atom cutoff = 6.98409 binsize = 3.49204, bins = 14 38 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 6.98409 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 2576 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.98409 ghost atom cutoff = 6.98409 binsize = 3.49204, bins = 14 38 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.98409 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) = 6.11 | 6.11 | 6.11 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8978.0274 0 -8978.0274 6398.2099 74 0 -9024.4337 0 -9024.4337 -4033.8598 Loop time of 2.21172 on 1 procs for 74 steps with 2576 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8978.02736252 -9024.42582469 -9024.43372358 Force two-norm initial, final = 53.8104 0.312844 Force max component initial, final = 9.40834 0.0386956 Final line search alpha, max atom move = 1 0.0386956 Iterations, force evaluations = 74 135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1878 | 2.1878 | 2.1878 | 0.0 | 98.92 Neigh | 0.006767 | 0.006767 | 0.006767 | 0.0 | 0.31 Comm | 0.0097258 | 0.0097258 | 0.0097258 | 0.0 | 0.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007387 | | | 0.33 Nlocal: 2576 ave 2576 max 2576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10430 ave 10430 max 10430 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: 342008 ave 342008 max 342008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342008 Ave neighs/atom = 132.767 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.11 | 6.11 | 6.11 Mbytes Step Temp E_pair E_mol TotEng Press Volume 74 0 -9024.4337 0 -9024.4337 -4033.8598 30053.384 76 0 -9024.4665 0 -9024.4665 -2319.4121 30014.743 Loop time of 0.094784 on 1 procs for 2 steps with 2576 atoms 105.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9024.43372358 -9024.46428875 -9024.46650171 Force two-norm initial, final = 57.8763 0.314025 Force max component initial, final = 53.3473 0.0372331 Final line search alpha, max atom move = 9.7646e-05 3.63567e-06 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.093397 | 0.093397 | 0.093397 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001075 | | | 1.13 Nlocal: 2576 ave 2576 max 2576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10437 ave 10437 max 10437 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: 342512 ave 342512 max 342512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342512 Ave neighs/atom = 132.963 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 = 6.98409 ghost atom cutoff = 6.98409 binsize = 3.49204, bins = 14 38 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.98409 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) = 6.272 | 6.272 | 6.272 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9024.4665 0 -9024.4665 -2319.4121 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2576 atoms 0.0% 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 | | 9.537e-07 | | |100.00 Nlocal: 2576 ave 2576 max 2576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12296 ave 12296 max 12296 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: 342544 ave 342544 max 342544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342544 Ave neighs/atom = 132.975 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) = 6.272 | 6.272 | 6.272 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 -9024.4665 -9024.4665 45.723964 129.3475 5.074961 -2319.4121 -2319.4121 0.76381584 -6960.9183 1.9181596 2.3785298 1250.7016 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2576 atoms 0.0% 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 | | 9.537e-07 | | |100.00 Nlocal: 2576 ave 2576 max 2576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12296 ave 12296 max 12296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 171272 ave 171272 max 171272 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 342544 ave 342544 max 342544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342544 Ave neighs/atom = 132.975 Neighbor list builds = 0 Dangerous builds = 0 2576 -9024.46650170737 eV 2.3785298169599 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02