LAMMPS (19 Mar 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.61358 3.61358 3.61358 Created orthogonal box = (0 -56.9103 0) to (34.8481 56.9103 8.85143) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.62066 5.5071 5.90095 Created 1492 atoms create_atoms CPU = 0.00116897 secs 1492 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.62066 5.5071 5.90095 Created 1492 atoms create_atoms CPU = 0.00102592 secs 1492 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 = 7.50679 ghost atom cutoff = 7.50679 binsize = 3.75339, bins = 10 31 3 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 7.50679 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 32 atoms, new total = 2952 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.50679 ghost atom cutoff = 7.50679 binsize = 3.75339, bins = 10 31 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.50679 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) = 6.571 | 6.571 | 6.571 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10374.395 0 -10374.395 2695.4018 30 0 -10424.38 0 -10424.38 -7328.532 Loop time of 0.35462 on 1 procs for 30 steps with 2952 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 = -10374.3952831 -10424.3701222 -10424.3803629 Force two-norm initial, final = 58.5989 0.284741 Force max component initial, final = 10.3945 0.037889 Final line search alpha, max atom move = 1 0.037889 Iterations, force evaluations = 30 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33992 | 0.33992 | 0.33992 | 0.0 | 95.85 Neigh | 0.0091729 | 0.0091729 | 0.0091729 | 0.0 | 2.59 Comm | 0.0026784 | 0.0026784 | 0.0026784 | 0.0 | 0.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002851 | | | 0.80 Nlocal: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10135 ave 10135 max 10135 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: 413642 ave 413642 max 413642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 413642 Ave neighs/atom = 140.123 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Setting up cg style minimization ... Unit style : metal Current step : 30 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.571 | 6.571 | 6.571 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30 0 -10424.38 0 -10424.38 -7328.532 35108.62 33 0 -10424.643 0 -10424.643 -1926.2776 34971.081 Loop time of 0.031291 on 1 procs for 3 steps with 2952 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 = -10424.3803629 -10424.6335898 -10424.6431293 Force two-norm initial, final = 185.377 11.4051 Force max component initial, final = 153.081 11.2843 Final line search alpha, max atom move = 3.14725e-05 0.000355145 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030198 | 0.030198 | 0.030198 | 0.0 | 96.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008597 | | | 2.75 Nlocal: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10157 ave 10157 max 10157 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: 414712 ave 414712 max 414712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 414712 Ave neighs/atom = 140.485 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 = 7.50679 ghost atom cutoff = 7.50679 binsize = 3.75339, bins = 10 31 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.50679 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) = 6.709 | 6.709 | 6.709 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10424.643 0 -10424.643 -1926.2776 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2952 atoms 209.7% 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: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10158 ave 10158 max 10158 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: 415088 ave 415088 max 415088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 415088 Ave neighs/atom = 140.612 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) = 6.709 | 6.709 | 6.709 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 -10424.643 -10424.643 34.801652 113.82068 8.8285229 -1926.2776 -1926.2776 516.29358 -6220.8651 -74.26134 2.316675 928.0972 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2952 atoms 167.8% 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: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10158 ave 10158 max 10158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207544 ave 207544 max 207544 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 415088 ave 415088 max 415088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 415088 Ave neighs/atom = 140.612 Neighbor list builds = 0 Dangerous builds = 0 2952 -10424.6578893359 eV 2.31667503971697 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00