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 = 3.6583 3.6583 3.6583 Created orthogonal box = (0 -42.0343 0) to (29.7201 42.0343 5.17361) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.30427 5.73145 5.17361 Created 532 atoms create_atoms CPU = 0.00031805 secs 532 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.30427 5.73145 5.17361 Created 532 atoms create_atoms CPU = 0.000177145 secs 532 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 = 8 22 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 24 atoms, new total = 1040 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 = 8 22 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) = 5.031 | 5.031 | 5.031 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4105.7072 0 -4105.7072 17013.693 576 0 -4217.3482 0 -4217.3482 -88186.581 Loop time of 4.69263 on 1 procs for 576 steps with 1040 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4105.70717234 -4217.34403352 -4217.34815592 Force two-norm initial, final = 128.461 0.176972 Force max component initial, final = 24.1541 0.0226508 Final line search alpha, max atom move = 1 0.0226508 Iterations, force evaluations = 576 1063 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5438 | 4.5438 | 4.5438 | 0.0 | 96.83 Neigh | 0.070715 | 0.070715 | 0.070715 | 0.0 | 1.51 Comm | 0.049131 | 0.049131 | 0.049131 | 0.0 | 1.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02899 | | | 0.62 Nlocal: 1040 ave 1040 max 1040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6742 ave 6742 max 6742 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: 174840 ave 174840 max 174840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 174840 Ave neighs/atom = 168.115 Neighbor list builds = 14 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 : 576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.033 | 5.033 | 5.033 Mbytes Step Temp E_pair E_mol TotEng Press Volume 576 0 -4217.3482 0 -4217.3482 -88186.581 12926.423 616 0 -4252.9475 0 -4252.9475 15077.576 12056.958 Loop time of 0.1716 on 1 procs for 40 steps with 1040 atoms 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4217.34815592 -4252.94543124 -4252.94753235 Force two-norm initial, final = 1376.71 7.08694 Force max component initial, final = 1015.84 5.07346 Final line search alpha, max atom move = 0.000393951 0.00199869 Iterations, force evaluations = 40 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16427 | 0.16427 | 0.16427 | 0.0 | 95.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001606 | 0.001606 | 0.001606 | 0.0 | 0.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005727 | | | 3.34 Nlocal: 1040 ave 1040 max 1040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6726 ave 6726 max 6726 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: 174804 ave 174804 max 174804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 174804 Ave neighs/atom = 168.081 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 = 8 22 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) = 5.172 | 5.172 | 5.172 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4252.9475 0 -4252.9475 15077.576 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1040 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: 1040 ave 1040 max 1040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7132 ave 7132 max 7132 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: 180276 ave 180276 max 180276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180276 Ave neighs/atom = 173.342 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) = 5.172 | 5.172 | 5.172 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 -4252.9475 -4252.9475 28.843398 84.068567 4.9723042 15077.576 15077.576 -654.29263 45518.322 368.69961 2.2659635 2723.4796 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1040 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: 1040 ave 1040 max 1040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7132 ave 7132 max 7132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90138 ave 90138 max 90138 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 180276 ave 180276 max 180276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180276 Ave neighs/atom = 173.342 Neighbor list builds = 0 Dangerous builds = 0 1040 -4252.94753235405 eV 2.26596354305933 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04