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 = 3.62843 3.62843 3.62843 Created orthogonal box = (0 -41.6911 0) to (29.4775 41.6911 5.13137) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.46629 5.68466 5.13137 Created 532 atoms create_atoms CPU = 0.00036788 secs 532 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.46629 5.68466 5.13137 Created 532 atoms create_atoms CPU = 0.000257015 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 8 23 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 7.54989 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 8 23 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.54989 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) = 5.017 | 5.017 | 5.017 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4326.03 0 -4326.03 -88.103096 506 0 -4407.9622 0 -4407.9622 -37063.652 Loop time of 3.29939 on 1 procs for 506 steps with 1040 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4326.02995299 -4407.95826817 -4407.96221096 Force two-norm initial, final = 20.7669 0.255437 Force max component initial, final = 5.53336 0.038268 Final line search alpha, max atom move = 0.59441 0.0227468 Iterations, force evaluations = 506 947 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1873 | 3.1873 | 3.1873 | 0.0 | 96.60 Neigh | 0.050012 | 0.050012 | 0.050012 | 0.0 | 1.52 Comm | 0.03801 | 0.03801 | 0.03801 | 0.0 | 1.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02403 | | | 0.73 Nlocal: 1040 ave 1040 max 1040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6279 ave 6279 max 6279 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: 159344 ave 159344 max 159344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159344 Ave neighs/atom = 153.215 Neighbor list builds = 12 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 : 506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.017 | 5.017 | 5.017 Mbytes Step Temp E_pair E_mol TotEng Press Volume 506 0 -4407.9622 0 -4407.9622 -37063.652 12612.397 538 0 -4419.1796 0 -4419.1796 10491.496 12205.292 Loop time of 0.132333 on 1 procs for 32 steps with 1040 atoms 98.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4407.96221096 -4419.177866 -4419.17962451 Force two-norm initial, final = 705.038 1.92156 Force max component initial, final = 667.197 1.26345 Final line search alpha, max atom move = 0.000141576 0.000178874 Iterations, force evaluations = 32 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12618 | 0.12618 | 0.12618 | 0.0 | 95.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012684 | 0.0012684 | 0.0012684 | 0.0 | 0.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004888 | | | 3.69 Nlocal: 1040 ave 1040 max 1040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6271 ave 6271 max 6271 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: 159308 ave 159308 max 159308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159308 Ave neighs/atom = 153.181 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 8 23 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.54989 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) = 5.156 | 5.156 | 5.156 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4419.1796 0 -4419.1796 10491.496 Loop time of 1.19209e-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 | | 1.192e-06 | | |100.00 Nlocal: 1040 ave 1040 max 1040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6488 ave 6488 max 6488 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: 167912 ave 167912 max 167912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167912 Ave neighs/atom = 161.454 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) = 5.156 | 5.156 | 5.156 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 -4419.1796 -4419.1796 29.444139 83.382209 4.9713679 10491.496 10491.496 -103.49197 31738.66 -160.68014 2.2795773 3655.1279 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 1040 ave 1040 max 1040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6488 ave 6488 max 6488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83956 ave 83956 max 83956 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 167912 ave 167912 max 167912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167912 Ave neighs/atom = 161.454 Neighbor list builds = 0 Dangerous builds = 0 1040 -4419.17937655655 eV 2.27957727035576 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03