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 = 4.08165 4.08165 4.08165 Created orthogonal box = (0 -58.3018 0) to (41.2227 58.3018 5.77233) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.4663 5.14391 5.77233 Created 821 atoms create_atoms CPU = 0.000324011 secs 821 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.4663 5.14391 5.77233 Created 821 atoms create_atoms CPU = 0.000258923 secs 821 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 = 12.1025 ghost atom cutoff = 12.1025 binsize = 6.05125, bins = 7 20 1 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 12.1025 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 1626 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 = 12.1025 ghost atom cutoff = 12.1025 binsize = 6.05125, bins = 7 20 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1025 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) = 7.578 | 7.578 | 7.578 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5782.9935 0 -5782.9935 4599.3083 29 0 -5810.3229 0 -5810.3229 583.99166 Loop time of 0.974387 on 1 procs for 29 steps with 1626 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5782.99346208 -5810.31771786 -5810.32290803 Force two-norm initial, final = 21.5945 0.140907 Force max component initial, final = 3.03121 0.0187581 Final line search alpha, max atom move = 1 0.0187581 Iterations, force evaluations = 29 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95131 | 0.95131 | 0.95131 | 0.0 | 97.63 Neigh | 0.01661 | 0.01661 | 0.01661 | 0.0 | 1.70 Comm | 0.0043375 | 0.0043375 | 0.0043375 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002125 | | | 0.22 Nlocal: 1626 ave 1626 max 1626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13984 ave 13984 max 13984 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: 693930 ave 693930 max 693930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693930 Ave neighs/atom = 426.771 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 : 29 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.578 | 7.578 | 7.578 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29 0 -5810.3229 0 -5810.3229 583.99166 27745.939 31 0 -5810.3306 0 -5810.3306 123.49668 27759.903 Loop time of 0.0796061 on 1 procs for 2 steps with 1626 atoms 100.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5810.32290803 -5810.3287835 -5810.33064808 Force two-norm initial, final = 16.7885 0.143554 Force max component initial, final = 16.7813 0.0257686 Final line search alpha, max atom move = 0.000124933 3.21935e-06 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.078414 | 0.078414 | 0.078414 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00032592 | 0.00032592 | 0.00032592 | 0.0 | 0.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008664 | | | 1.09 Nlocal: 1626 ave 1626 max 1626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13944 ave 13944 max 13944 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: 693982 ave 693982 max 693982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693982 Ave neighs/atom = 426.803 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 = 12.1025 ghost atom cutoff = 12.1025 binsize = 6.05125, bins = 7 20 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1025 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) = 7.716 | 7.716 | 7.716 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5810.3306 0 -5810.3306 123.49668 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1626 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: 1626 ave 1626 max 1626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13944 ave 13944 max 13944 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: 693904 ave 693904 max 693904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693904 Ave neighs/atom = 426.755 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) = 7.716 | 7.716 | 7.716 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 -5810.3306 -5810.3306 41.261269 116.60355 5.7698377 123.49668 123.49668 -0.50279992 372.47945 -1.4866026 2.6610857 725.09038 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1626 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: 1626 ave 1626 max 1626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13944 ave 13944 max 13944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 346952 ave 346952 max 346952 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 693904 ave 693904 max 693904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693904 Ave neighs/atom = 426.755 Neighbor list builds = 0 Dangerous builds = 0 1626 -5810.3306480807 eV 2.66108566173692 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01