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 = 4.05 4.05 4.05 Created orthogonal box = (0 -75.1204 0) to (26.5576 75.1204 5.72757) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.79381 6.98756 5.72757 Created 690 atoms create_atoms CPU = 0.000679016 secs 690 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.79381 6.98756 5.72757 Created 690 atoms create_atoms CPU = 0.000535965 secs 690 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 = 8.49954 ghost atom cutoff = 8.49954 binsize = 4.24977, bins = 7 36 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 8.49954 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 14 atoms, new total = 1366 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 = 8.49954 ghost atom cutoff = 8.49954 binsize = 4.24977, bins = 7 36 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.49954 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) = 5.134 | 5.134 | 5.134 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4569.5673 0 -4569.5673 82.33471 95 0 -4583.6621 0 -4583.6621 -4329.5181 Loop time of 0.877505 on 1 procs for 95 steps with 1366 atoms 100.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4569.56729001 -4583.65774731 -4583.6620599 Force two-norm initial, final = 13.0162 0.165092 Force max component initial, final = 4.57712 0.0393779 Final line search alpha, max atom move = 1 0.0393779 Iterations, force evaluations = 95 173 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85085 | 0.85085 | 0.85085 | 0.0 | 96.96 Neigh | 0.011663 | 0.011663 | 0.011663 | 0.0 | 1.33 Comm | 0.0092583 | 0.0092583 | 0.0092583 | 0.0 | 1.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005729 | | | 0.65 Nlocal: 1366 ave 1366 max 1366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8011 ave 8011 max 8011 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: 193008 ave 193008 max 193008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 193008 Ave neighs/atom = 141.294 Neighbor list builds = 2 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 : 95 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.134 | 5.134 | 5.134 Mbytes Step Temp E_pair E_mol TotEng Press Volume 95 0 -4583.6621 0 -4583.6621 -4329.5181 22853.198 98 0 -4583.7724 0 -4583.7724 -1059.9551 22757.89 Loop time of 0.020272 on 1 procs for 3 steps with 1366 atoms 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4583.6620599 -4583.77150544 -4583.77237149 Force two-norm initial, final = 74.6365 1.01269 Force max component initial, final = 54.8563 0.852429 Final line search alpha, max atom move = 0.000179425 0.000152947 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019405 | 0.019405 | 0.019405 | 0.0 | 95.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006731 | | | 3.32 Nlocal: 1366 ave 1366 max 1366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7964 ave 7964 max 7964 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: 192428 ave 192428 max 192428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192428 Ave neighs/atom = 140.87 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 = 8.49954 ghost atom cutoff = 8.49954 binsize = 4.24977, bins = 7 36 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.49954 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) = 5.271 | 5.271 | 5.271 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4583.7724 0 -4583.7724 -1059.9551 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1366 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: 1366 ave 1366 max 1366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7971 ave 7971 max 7971 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: 192740 ave 192740 max 192740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192740 Ave neighs/atom = 141.098 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) = 5.271 | 5.271 | 5.271 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 -4583.7724 -4583.7724 26.498488 150.24073 5.716408 -1059.9551 -1059.9551 -36.590966 -3203.1693 59.894917 2.6574319 471.30005 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1366 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: 1366 ave 1366 max 1366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7971 ave 7971 max 7971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 96370 ave 96370 max 96370 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192740 ave 192740 max 192740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192740 Ave neighs/atom = 141.098 Neighbor list builds = 0 Dangerous builds = 0 1366 -4583.77237149432 eV 2.65743188577636 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01