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 = 3.52221 3.52221 3.52221 Created orthogonal box = (0 -63.4033 0) to (44.8304 63.4033 4.98116) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.08808 5.87035 4.98116 Created 1299 atoms create_atoms CPU = 0.000995159 secs 1299 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.08808 5.87035 4.98116 Created 1299 atoms create_atoms CPU = 0.000887156 secs 1299 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 14 39 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 6.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 23 atoms, new total = 2575 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 14 39 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 6.105 | 6.105 | 6.105 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14826.878 0 -14826.878 -85.061712 98 0 -14853.471 0 -14853.471 -4034.4119 Loop time of 139.063 on 1 procs for 98 steps with 2575 atoms 78.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -14826.878177 -14853.4586593 -14853.4714485 Force two-norm initial, final = 22.2362 0.359244 Force max component initial, final = 4.09973 0.0444211 Final line search alpha, max atom move = 1 0.0444211 Iterations, force evaluations = 98 181 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 138.99 | 138.99 | 138.99 | 0.0 | 99.95 Neigh | 0.0086269 | 0.0086269 | 0.0086269 | 0.0 | 0.01 Comm | 0.052575 | 0.052575 | 0.052575 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009451 | | | 0.01 Nlocal: 2575 ave 2575 max 2575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10280 ave 10280 max 10280 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: 312876 ave 312876 max 312876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312876 Ave neighs/atom = 121.505 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 : 98 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.105 | 6.105 | 6.105 Mbytes Step Temp E_pair E_mol TotEng Press Volume 98 0 -14853.471 0 -14853.471 -4034.4119 28316.864 100 0 -14853.503 0 -14853.503 -2123.6403 28288.093 Loop time of 3.3793 on 1 procs for 2 steps with 2575 atoms 89.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -14853.4714485 -14853.5010336 -14853.5033414 Force two-norm initial, final = 64.6338 0.365067 Force max component initial, final = 62.028 0.0458271 Final line search alpha, max atom move = 7.35118e-05 3.36884e-06 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3781 | 3.3781 | 3.3781 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009098 | | | 0.03 Nlocal: 2575 ave 2575 max 2575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10294 ave 10294 max 10294 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: 310828 ave 310828 max 310828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310828 Ave neighs/atom = 120.71 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 14 39 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 6.243 | 6.243 | 6.243 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14853.503 0 -14853.503 -2123.6403 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2575 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: 2575 ave 2575 max 2575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10294 ave 10294 max 10294 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: 314352 ave 314352 max 314352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314352 Ave neighs/atom = 122.078 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) = 6.243 | 6.243 | 6.243 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 -14853.503 -14853.503 44.831073 126.80663 4.9760252 -2123.6403 -2123.6403 -2.421376 -6368.7194 0.21974688 2.3181081 1220.3916 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2575 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: 2575 ave 2575 max 2575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10294 ave 10294 max 10294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157176 ave 157176 max 157176 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314352 ave 314352 max 314352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314352 Ave neighs/atom = 122.078 Neighbor list builds = 0 Dangerous builds = 0 2575 -7304.47094448817 eV 2.31810812197751 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:02:25