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 = 3.52422 3.52422 3.52422 Created orthogonal box = (0 -50.3395 0) to (35.5929 50.3395 4.984) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.5832 4.44141 4.984 Created 824 atoms create_atoms CPU = 0.000452995 secs 824 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.5832 4.44141 4.984 Created 824 atoms create_atoms CPU = 0.000316858 secs 824 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 = 6.31717 ghost atom cutoff = 6.31717 binsize = 3.15858, bins = 12 32 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 6.31717 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 32 atoms, new total = 1616 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 = 6.31717 ghost atom cutoff = 6.31717 binsize = 3.15858, bins = 12 32 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.31717 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) = 5.133 | 5.133 | 5.133 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7141.5478 0 -7141.5478 1786.1352 61 0 -7183.118 0 -7183.118 -7390.0327 Loop time of 0.340866 on 1 procs for 61 steps with 1616 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7141.54776197 -7183.1109131 -7183.11795219 Force two-norm initial, final = 33.4031 0.246165 Force max component initial, final = 4.46694 0.017788 Final line search alpha, max atom move = 1 0.017788 Iterations, force evaluations = 61 117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3303 | 0.3303 | 0.3303 | 0.0 | 96.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0057993 | 0.0057993 | 0.0057993 | 0.0 | 1.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00477 | | | 1.40 Nlocal: 1616 ave 1616 max 1616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7568 ave 7568 max 7568 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: 138480 ave 138480 max 138480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138480 Ave neighs/atom = 85.6931 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 : 61 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.133 | 5.133 | 5.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61 0 -7183.118 0 -7183.118 -7390.0327 17859.931 64 0 -7183.25 0 -7183.25 -1217.0774 17801.424 Loop time of 0.0196538 on 1 procs for 3 steps with 1616 atoms 101.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7183.11795219 -7183.24971544 -7183.24997924 Force two-norm initial, final = 110.378 0.275216 Force max component initial, final = 88.5836 0.0397098 Final line search alpha, max atom move = 0.000312209 1.23978e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018472 | 0.018472 | 0.018472 | 0.0 | 93.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 1.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009098 | | | 4.63 Nlocal: 1616 ave 1616 max 1616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7555 ave 7555 max 7555 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: 138672 ave 138672 max 138672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138672 Ave neighs/atom = 85.8119 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 = 6.31717 ghost atom cutoff = 6.31717 binsize = 3.15858, bins = 12 32 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.31717 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 -7183.25 0 -7183.25 -1217.0774 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1616 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: 1616 ave 1616 max 1616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7555 ave 7555 max 7555 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: 138736 ave 138736 max 138736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138736 Ave neighs/atom = 85.8515 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 -7183.25 -7183.25 35.548248 100.67892 4.9739107 -1217.0774 -1217.0774 -3.569505 -3647.756 0.093252309 2.3038566 668.70794 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1616 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 | | 1.907e-06 | | |100.00 Nlocal: 1616 ave 1616 max 1616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7555 ave 7555 max 7555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69368 ave 69368 max 69368 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 138736 ave 138736 max 138736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138736 Ave neighs/atom = 85.8515 Neighbor list builds = 0 Dangerous builds = 0 1616 -7183.24997923702 eV 2.30385659648514 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00