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 = 2.86595 2.86595 2.86595 Created orthogonal box = (0 -34.7506 0) to (28.3714 34.7506 7.02011) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.05306 4.01845 4.68007 Created 590 atoms create_atoms CPU = 0.000293016 secs 590 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.05306 4.01845 4.68007 Created 590 atoms create_atoms CPU = 0.000172853 secs 590 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 19 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 20 atoms, new total = 1160 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 19 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) = 5.049 | 5.049 | 5.049 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4845.7093 0 -4845.7093 23391.503 76 0 -4941.0774 0 -4941.0774 -8748.8176 Loop time of 0.523885 on 1 procs for 76 steps with 1160 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4845.70930638 -4941.07326386 -4941.07743612 Force two-norm initial, final = 165.754 0.237528 Force max component initial, final = 38.7756 0.0506806 Final line search alpha, max atom move = 1 0.0506806 Iterations, force evaluations = 76 140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50602 | 0.50602 | 0.50602 | 0.0 | 96.59 Neigh | 0.0089083 | 0.0089083 | 0.0089083 | 0.0 | 1.70 Comm | 0.0050349 | 0.0050349 | 0.0050349 | 0.0 | 0.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003917 | | | 0.75 Nlocal: 1160 ave 1160 max 1160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5482 ave 5482 max 5482 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: 190128 ave 190128 max 190128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190128 Ave neighs/atom = 163.903 Neighbor list builds = 2 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 : 76 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.05 | 5.05 | 5.05 Mbytes Step Temp E_pair E_mol TotEng Press Volume 76 0 -4941.0774 0 -4941.0774 -8748.8176 13842.613 80 0 -4941.2954 0 -4941.2954 -388.01212 13770.88 Loop time of 0.0221782 on 1 procs for 4 steps with 1160 atoms 90.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4941.07743612 -4941.29474441 -4941.29536515 Force two-norm initial, final = 117.486 0.35739 Force max component initial, final = 86.7496 0.0866205 Final line search alpha, max atom move = 0.000303381 2.6279e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021306 | 0.021306 | 0.021306 | 0.0 | 96.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000653 | | | 2.94 Nlocal: 1160 ave 1160 max 1160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5477 ave 5477 max 5477 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: 190080 ave 190080 max 190080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190080 Ave neighs/atom = 163.862 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 19 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) = 5.189 | 5.189 | 5.189 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4941.2954 0 -4941.2954 -388.01212 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1160 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: 1160 ave 1160 max 1160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5590 ave 5590 max 5590 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: 190348 ave 190348 max 190348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190348 Ave neighs/atom = 164.093 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) = 5.189 | 5.189 | 5.189 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 -4941.2954 -4941.2954 28.284968 69.501278 7.0050815 -388.01212 -388.01212 1.8572902 -1161.7707 -4.1229546 2.2713659 888.63369 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1160 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: 1160 ave 1160 max 1160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5590 ave 5590 max 5590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 95174 ave 95174 max 95174 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 190348 ave 190348 max 190348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190348 Ave neighs/atom = 164.093 Neighbor list builds = 0 Dangerous builds = 0 1160 -4941.29508858264 eV 2.27136594353734 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00