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 = 3.51812 3.51812 3.51812 Created orthogonal box = (0 -62.1459 0) to (35.8779 62.1459 6.09356) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.51968 5.57688 6.09356 Created 1249 atoms create_atoms CPU = 0.000490904 secs 1249 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.51968 5.57688 6.09356 Created 1249 atoms create_atoms CPU = 0.000411987 secs 1249 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 ghost atom cutoff = 8 binsize = 4, bins = 9 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 17 atoms, new total = 2481 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 ghost atom cutoff = 8 binsize = 4, bins = 9 32 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 6.92 | 6.92 | 6.92 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10777.853 0 -10777.853 14985.558 27 0 -10842.901 0 -10842.901 -3329.2431 Loop time of 0.502429 on 1 procs for 27 steps with 2481 atoms 101.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10777.8527106 -10842.8921887 -10842.9008169 Force two-norm initial, final = 138.91 0.289 Force max component initial, final = 21.2908 0.0448524 Final line search alpha, max atom move = 0.438531 0.0196692 Iterations, force evaluations = 27 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48327 | 0.48327 | 0.48327 | 0.0 | 96.19 Neigh | 0.012299 | 0.012299 | 0.012299 | 0.0 | 2.45 Comm | 0.0040421 | 0.0040421 | 0.0040421 | 0.0 | 0.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002817 | | | 0.56 Nlocal: 2481 ave 2481 max 2481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11066 ave 11066 max 11066 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: 492770 ave 492770 max 492770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 492770 Ave neighs/atom = 198.617 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 : 27 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.92 | 6.92 | 6.92 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27 0 -10842.901 0 -10842.901 -3329.2431 27173.248 29 0 -10842.918 0 -10842.918 -1623.9426 27146.461 Loop time of 0.0583181 on 1 procs for 2 steps with 2481 atoms 102.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10842.9008169 -10842.9182531 -10842.9184731 Force two-norm initial, final = 49.209 0.306681 Force max component initial, final = 38.8394 0.0649934 Final line search alpha, max atom move = 0.000327851 2.13082e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056841 | 0.056841 | 0.056841 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00035143 | 0.00035143 | 0.00035143 | 0.0 | 0.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001125 | | | 1.93 Nlocal: 2481 ave 2481 max 2481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11088 ave 11088 max 11088 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: 492960 ave 492960 max 492960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 492960 Ave neighs/atom = 198.694 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 ghost atom cutoff = 8 binsize = 4, bins = 9 32 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 7.058 | 7.058 | 7.058 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10842.918 0 -10842.918 -1623.9426 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2481 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 | | 2.146e-06 | | |100.00 Nlocal: 2481 ave 2481 max 2481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11090 ave 11090 max 11090 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: 493022 ave 493022 max 493022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 493022 Ave neighs/atom = 198.719 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) = 7.058 | 7.058 | 7.058 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 -10842.918 -10842.918 35.855343 124.29186 6.0913938 -1623.9426 -1623.9426 -2.8804265 -4865.1129 -3.8345239 2.1871306 899.68374 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2481 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: 2481 ave 2481 max 2481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11090 ave 11090 max 11090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 246511 ave 246511 max 246511 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 493022 ave 493022 max 493022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 493022 Ave neighs/atom = 198.719 Neighbor list builds = 0 Dangerous builds = 0 2481 -10842.9184730658 eV 2.18713061221843 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00