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 = 3.60566 3.60566 3.60566 Created orthogonal box = (0 -38.5016 0) to (22.2268 38.5016 6.24519) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.84916 5.40322 6.24519 Created 457 atoms create_atoms CPU = 0.000257015 secs 457 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.84916 5.40322 6.24519 Created 457 atoms create_atoms CPU = 0.000157118 secs 457 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 = 7.67337 ghost atom cutoff = 7.67337 binsize = 3.83668, bins = 6 21 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 7.67337 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 17 atoms, new total = 897 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 = 7.67337 ghost atom cutoff = 7.67337 binsize = 3.83668, bins = 6 21 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.67337 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) = 4.999 | 4.999 | 4.999 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3647.2088 0 -3647.2088 70323.67 607 0 -3795.9615 0 -3795.9615 -11805.55 Loop time of 3.78229 on 1 procs for 607 steps with 897 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 = -3647.20881159 -3795.95807655 -3795.96152907 Force two-norm initial, final = 467.221 0.286939 Force max component initial, final = 154.541 0.116787 Final line search alpha, max atom move = 1 0.116787 Iterations, force evaluations = 607 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6154 | 3.6154 | 3.6154 | 0.0 | 95.59 Neigh | 0.096692 | 0.096692 | 0.096692 | 0.0 | 2.56 Comm | 0.044126 | 0.044126 | 0.044126 | 0.0 | 1.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02611 | | | 0.69 Nlocal: 897 ave 897 max 897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5400 ave 5400 max 5400 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: 145702 ave 145702 max 145702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 145702 Ave neighs/atom = 162.433 Neighbor list builds = 24 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 : 607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.001 | 5.001 | 5.001 Mbytes Step Temp E_pair E_mol TotEng Press Volume 607 0 -3795.9615 0 -3795.9615 -11805.55 10688.854 632 0 -3800.6679 0 -3800.6679 1758.5516 10614.462 Loop time of 0.0953739 on 1 procs for 25 steps with 897 atoms 94.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3795.96152907 -3800.66531516 -3800.66793909 Force two-norm initial, final = 339.943 3.32167 Force max component initial, final = 328.84 1.20462 Final line search alpha, max atom move = 0.000206846 0.00024917 Iterations, force evaluations = 25 26 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.091168 | 0.091168 | 0.091168 | 0.0 | 95.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00094056 | 0.00094056 | 0.00094056 | 0.0 | 0.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003265 | | | 3.42 Nlocal: 897 ave 897 max 897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5390 ave 5390 max 5390 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: 145672 ave 145672 max 145672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 145672 Ave neighs/atom = 162.399 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 = 7.67337 ghost atom cutoff = 7.67337 binsize = 3.83668, bins = 6 21 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.67337 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) = 5.139 | 5.139 | 5.139 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3800.6679 0 -3800.6679 1758.5516 Loop time of 9.53674e-07 on 1 procs for 0 steps with 897 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: 897 ave 897 max 897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5354 ave 5354 max 5354 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: 147584 ave 147584 max 147584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147584 Ave neighs/atom = 164.531 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) = 5.139 | 5.139 | 5.139 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 -3800.6679 -3800.6679 21.707035 77.003116 6.350226 1758.5516 1758.5516 119.98192 5340.559 -184.8862 2.2750309 2440.4381 Loop time of 2.14577e-06 on 1 procs for 0 steps with 897 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: 897 ave 897 max 897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5354 ave 5354 max 5354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73792 ave 73792 max 73792 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 147584 ave 147584 max 147584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147584 Ave neighs/atom = 164.531 Neighbor list builds = 0 Dangerous builds = 0 897 -3800.66793908616 eV 2.27503088686096 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03