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 = 3.6110985 3.6110985 3.6110985 Created orthogonal box = (0.0000000 -43.636681 0.0000000) to (53.439378 43.636681 8.8453488) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.1243239 5.3794195 5.8968992 Created 1757 atoms create_atoms CPU = 0.001 seconds 1757 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.1243239 5.3794195 5.8968992 Created 1757 atoms create_atoms CPU = 0.001 seconds 1757 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 17 28 3 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 6.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 70 atoms, new total = 3444 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 17 28 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 5.677 | 5.677 | 5.677 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14450.645 0 -14450.645 -3421.4792 307 0 -14586.923 0 -14586.923 -23912.038 Loop time of 29.5308 on 1 procs for 307 steps with 3444 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 = -14450.6449594085 -14586.9102282158 -14586.9229051094 Force two-norm initial, final = 55.320234 0.33366622 Force max component initial, final = 8.6603463 0.059796732 Final line search alpha, max atom move = 1.0000000 0.059796732 Iterations, force evaluations = 307 570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.412 | 29.412 | 29.412 | 0.0 | 99.60 Neigh | 0.060718 | 0.060718 | 0.060718 | 0.0 | 0.21 Comm | 0.025382 | 0.025382 | 0.025382 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03231 | | | 0.11 Nlocal: 3444.00 ave 3444 max 3444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8473.00 ave 8473 max 8473 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: 295090.0 ave 295090 max 295090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 295090 Ave neighs/atom = 85.682346 Neighbor list builds = 8 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 : 307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.066 | 6.066 | 6.066 Mbytes Step Temp E_pair E_mol TotEng Press Volume 307 0 -14586.923 0 -14586.923 -23912.038 41253.24 325 0 -14595.075 0 -14595.075 2346.1005 40596.607 Loop time of 1.0777 on 1 procs for 18 steps with 3444 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 = -14586.9229051095 -14595.0748815706 -14595.0749660212 Force two-norm initial, final = 1075.4405 3.8116506 Force max component initial, final = 974.99874 2.5860680 Final line search alpha, max atom move = 0.0035218419 0.0091077227 Iterations, force evaluations = 18 20 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0726 | 1.0726 | 1.0726 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0008444 | 0.0008444 | 0.0008444 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004244 | | | 0.39 Nlocal: 3444.00 ave 3444 max 3444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8479.00 ave 8479 max 8479 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: 295506.0 ave 295506 max 295506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 295506 Ave neighs/atom = 85.803136 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 17 28 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 6.204 | 6.204 | 6.204 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14595.075 0 -14595.075 2346.1005 Loop time of 2.00002e-06 on 1 procs for 0 steps with 3444 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: 3444.00 ave 3444 max 3444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8505.00 ave 8505 max 8505 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: 299706.0 ave 299706 max 299706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 299706 Ave neighs/atom = 87.022648 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) = 6.204 | 6.204 | 6.204 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 -14595.075 -14595.075 52.543741 87.273361 8.8529302 2346.1005 2346.1005 100.35064 6837.9948 99.956112 2.3545444 8605.4747 Loop time of 2.19996e-06 on 1 procs for 0 steps with 3444 atoms 136.4% 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 | | 2.2e-06 | | |100.00 Nlocal: 3444.00 ave 3444 max 3444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8505.00 ave 8505 max 8505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 149853.0 ave 149853 max 149853 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 299706.0 ave 299706 max 299706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 299706 Ave neighs/atom = 87.022648 Neighbor list builds = 0 Dangerous builds = 0 3444 -14595.0749660212 eV 2.35454439040345 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:30