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 = 3.39012 3.39012 3.39012 Created orthogonal box = (0 -35.2345 0) to (24.9122 35.2345 4.79435) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.53604 4.567 4.79435 Created 218 atoms create_atoms CPU = 0.000231981 secs 218 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.53604 4.567 4.79435 Created 218 atoms create_atoms CPU = 0.000109911 secs 218 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 3 7 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 20.5307 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 432 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 3 7 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 11.3 | 11.3 | 11.3 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5675.9028 0 -5675.9028 7978232.9 506 0 -15866.376 0 -15866.376 -287215.28 Loop time of 4.39211 on 1 procs for 506 steps with 432 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 = -5675.90283888 -15866.3603276 -15866.3760634 Force two-norm initial, final = 27817.3 2.009 Force max component initial, final = 10305.7 0.245663 Final line search alpha, max atom move = 0.175898 0.0432116 Iterations, force evaluations = 506 915 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9356 | 3.9356 | 3.9356 | 0.0 | 89.61 Neigh | 0.34719 | 0.34719 | 0.34719 | 0.0 | 7.90 Comm | 0.090728 | 0.090728 | 0.090728 | 0.0 | 2.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01857 | | | 0.42 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16782 ave 16782 max 16782 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: 793204 ave 793204 max 793204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 793204 Ave neighs/atom = 1836.12 Neighbor list builds = 22 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) = 11.68 | 11.68 | 11.68 Mbytes Step Temp E_pair E_mol TotEng Press Volume 506 0 -15866.376 0 -15866.376 -287215.28 8416.6539 531 0 -15934.936 0 -15934.936 -226679.93 8372.4259 Loop time of 0.154681 on 1 procs for 25 steps with 432 atoms 97.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -15866.3760634 -15934.934177 -15934.9361931 Force two-norm initial, final = 4706.34 19.9741 Force max component initial, final = 3592.82 11.849 Final line search alpha, max atom move = 7.47341e-05 0.000885521 Iterations, force evaluations = 25 29 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14447 | 0.14447 | 0.14447 | 0.0 | 93.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0027654 | 0.0027654 | 0.0027654 | 0.0 | 1.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007445 | | | 4.81 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16800 ave 16800 max 16800 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: 792660 ave 792660 max 792660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792660 Ave neighs/atom = 1834.86 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 3 7 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 11.19 | 11.19 | 11.19 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -15934.936 0 -15934.936 -226679.93 Loop time of 1.19209e-06 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16992 ave 16992 max 16992 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: 806084 ave 806084 max 806084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 806084 Ave neighs/atom = 1865.94 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) = 11.19 | 11.19 | 11.19 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 -15934.936 -15934.936 24.374156 70.469032 4.8744253 -226679.93 -226679.93 -2218.4885 -679193.86 1372.5513 2.9505056 3807.5012 Loop time of 9.53674e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16992 ave 16992 max 16992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 403042 ave 403042 max 403042 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 806084 ave 806084 max 806084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 806084 Ave neighs/atom = 1865.94 Neighbor list builds = 0 Dangerous builds = 0 432 -15934.9361931405 eV 2.95050562692824 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04