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 = 3.615 3.615 3.615 Created orthogonal box = (0 -68.2113 0) to (34.1038 68.2113 3.615) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.98146 4.98146 3.615 Created 713 atoms create_atoms CPU = 0.000331163 secs 713 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.98146 4.98146 3.615 Created 713 atoms create_atoms CPU = 0.000217199 secs 713 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 = 6.42745 ghost atom cutoff = 6.42745 binsize = 3.21373, bins = 11 43 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 6.42745 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 10 atoms, new total = 1416 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 = 6.42745 ghost atom cutoff = 6.42745 binsize = 3.21373, bins = 11 43 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.42745 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) = 5.085 | 5.085 | 5.085 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4955.527 0 -4955.527 76.246348 21 0 -4967.9558 0 -4967.9558 -2501.1779 Loop time of 0.099262 on 1 procs for 21 steps with 1416 atoms 100.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4955.52702792 -4967.9516527 -4967.9558118 Force two-norm initial, final = 11.947 0.15799 Force max component initial, final = 2.6688 0.0354028 Final line search alpha, max atom move = 0.941189 0.0333207 Iterations, force evaluations = 21 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.092221 | 0.092221 | 0.092221 | 0.0 | 92.91 Neigh | 0.0041208 | 0.0041208 | 0.0041208 | 0.0 | 4.15 Comm | 0.0017052 | 0.0017052 | 0.0017052 | 0.0 | 1.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001215 | | | 1.22 Nlocal: 1416 ave 1416 max 1416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8180 ave 8180 max 8180 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: 121512 ave 121512 max 121512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121512 Ave neighs/atom = 85.8136 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 : 21 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.086 | 5.086 | 5.086 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21 0 -4967.9558 0 -4967.9558 -2501.1779 16818.918 23 0 -4967.9794 0 -4967.9794 -267.00205 16792.346 Loop time of 0.0155251 on 1 procs for 2 steps with 1416 atoms 64.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4967.9558118 -4967.9755106 -4967.97938708 Force two-norm initial, final = 35.3247 0.185681 Force max component initial, final = 29.2364 0.0646982 Final line search alpha, max atom move = 0.000174289 1.12762e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014593 | 0.014593 | 0.014593 | 0.0 | 94.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 1.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007112 | | | 4.58 Nlocal: 1416 ave 1416 max 1416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8180 ave 8180 max 8180 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: 121528 ave 121528 max 121528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121528 Ave neighs/atom = 85.8249 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 = 6.42745 ghost atom cutoff = 6.42745 binsize = 3.21373, bins = 11 43 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.42745 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) = 5.224 | 5.224 | 5.224 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4967.9794 0 -4967.9794 -267.00205 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1416 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: 1416 ave 1416 max 1416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8180 ave 8180 max 8180 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: 121528 ave 121528 max 121528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121528 Ave neighs/atom = 85.8249 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) = 5.224 | 5.224 | 5.224 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 -4967.9794 -4967.9794 34.106711 136.42261 3.6089858 -267.00205 -267.00205 5.211954 -812.38078 6.1626593 2.2461822 373.39399 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1416 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 | | 1.192e-06 | | |100.00 Nlocal: 1416 ave 1416 max 1416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8180 ave 8180 max 8180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60764 ave 60764 max 60764 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121528 ave 121528 max 121528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121528 Ave neighs/atom = 85.8249 Neighbor list builds = 0 Dangerous builds = 0 1416 -4967.97938707901 eV 2.24618222499008 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00