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 = 3.61496 3.61496 3.61496 Created orthogonal box = (0 -36.1532 0) to (18.0748 36.1532 3.61496) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.06094 5.06094 3.61496 Created 202 atoms create_atoms CPU = 0.000207186 secs 202 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.06094 5.06094 3.61496 Created 202 atoms create_atoms CPU = 8.60691e-05 secs 202 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 = 8.46629 ghost atom cutoff = 8.46629 binsize = 4.23315, bins = 5 18 1 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 8.46629 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 396 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 = 8.46629 ghost atom cutoff = 8.46629 binsize = 4.23315, bins = 5 18 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.46629 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) = 4.486 | 4.486 | 4.486 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1385.5015 0 -1385.5015 6145.1951 17 0 -1396.8901 0 -1396.8901 -2507.3959 Loop time of 0.060426 on 1 procs for 17 steps with 396 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1385.50148394 -1396.88878739 -1396.8901007 Force two-norm initial, final = 28.0448 0.095112 Force max component initial, final = 9.74597 0.0154026 Final line search alpha, max atom move = 1 0.0154026 Iterations, force evaluations = 17 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059231 | 0.059231 | 0.059231 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00079942 | 0.00079942 | 0.00079942 | 0.0 | 1.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003955 | | | 0.65 Nlocal: 396 ave 396 max 396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4752 ave 4752 max 4752 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: 78968 ave 78968 max 78968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 78968 Ave neighs/atom = 199.414 Neighbor list builds = 0 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 : 17 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17 0 -1396.8901 0 -1396.8901 -2507.3959 4724.4796 20 0 -1396.9023 0 -1396.9023 -166.05983 4716.4486 Loop time of 0.0113881 on 1 procs for 3 steps with 396 atoms 87.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1396.8901007 -1396.90140185 -1396.90227401 Force two-norm initial, final = 12.0459 1.74833 Force max component initial, final = 10.7588 1.67161 Final line search alpha, max atom move = 0.000337257 0.000563761 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010871 | 0.010871 | 0.010871 | 0.0 | 95.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 1.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003805 | | | 3.34 Nlocal: 396 ave 396 max 396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4752 ave 4752 max 4752 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: 80688 ave 80688 max 80688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80688 Ave neighs/atom = 203.758 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 = 8.46629 ghost atom cutoff = 8.46629 binsize = 4.23315, bins = 5 18 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.46629 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) = 4.624 | 4.624 | 4.624 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1396.9023 0 -1396.9023 -166.05983 Loop time of 9.53674e-07 on 1 procs for 0 steps with 396 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: 396 ave 396 max 396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4752 ave 4752 max 4752 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: 81224 ave 81224 max 81224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 81224 Ave neighs/atom = 205.111 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) = 4.624 | 4.624 | 4.624 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 -1396.9023 -1396.9023 18.08345 72.306433 3.6070891 -166.05983 -166.05983 -169.90248 238.33045 -566.60746 2.3146324 160.55629 Loop time of 9.53674e-07 on 1 procs for 0 steps with 396 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: 396 ave 396 max 396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4752 ave 4752 max 4752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40612 ave 40612 max 40612 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 81224 ave 81224 max 81224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 81224 Ave neighs/atom = 205.111 Neighbor list builds = 0 Dangerous builds = 0 396 -1396.90227400677 eV 2.31463237071248 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00