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 = 4.05 4.05 4.05 Created orthogonal box = (0 -47.9243 0) to (58.6901 47.9243 9.92043) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.70744 6.16117 6.61362 Created 1691 atoms create_atoms CPU = 0.000867844 secs 1691 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.70744 6.16117 6.61362 Created 1691 atoms create_atoms CPU = 0.000720978 secs 1691 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 14 22 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 8.72488 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 70 atoms, new total = 3312 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 14 22 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488 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) = 6.975 | 6.975 | 6.975 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11079.091 0 -11079.091 -3477.6427 33 0 -11095.61 0 -11095.61 -7028.4493 Loop time of 0.677769 on 1 procs for 33 steps with 3312 atoms 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11079.0907587 -11095.6002714 -11095.6104106 Force two-norm initial, final = 10.3454 0.226454 Force max component initial, final = 1.85062 0.0191989 Final line search alpha, max atom move = 1 0.0191989 Iterations, force evaluations = 33 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65297 | 0.65297 | 0.65297 | 0.0 | 96.34 Neigh | 0.017278 | 0.017278 | 0.017278 | 0.0 | 2.55 Comm | 0.0035746 | 0.0035746 | 0.0035746 | 0.0 | 0.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003944 | | | 0.58 Nlocal: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10551 ave 10551 max 10551 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: 573658 ave 573658 max 573658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573658 Ave neighs/atom = 173.206 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 : 33 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.975 | 6.975 | 6.975 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33 0 -11095.61 0 -11095.61 -7028.4493 55805.998 38 0 -11096.406 0 -11096.406 -1360.7925 55401.793 Loop time of 0.0787511 on 1 procs for 5 steps with 3312 atoms 101.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11095.6104106 -11096.3985651 -11096.4060389 Force two-norm initial, final = 307.899 12.5664 Force max component initial, final = 242.539 12.4721 Final line search alpha, max atom move = 4.28365e-05 0.000534262 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.076786 | 0.076786 | 0.076786 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00039625 | 0.00039625 | 0.00039625 | 0.0 | 0.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001569 | | | 1.99 Nlocal: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10545 ave 10545 max 10545 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: 574490 ave 574490 max 574490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574490 Ave neighs/atom = 173.457 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 14 22 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488 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) = 7.113 | 7.113 | 7.113 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11096.406 0 -11096.406 -1360.7925 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3312 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: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10545 ave 10545 max 10545 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: 574882 ave 574882 max 574882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574882 Ave neighs/atom = 173.575 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) = 7.113 | 7.113 | 7.113 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 -11096.406 -11096.406 58.535913 95.848579 9.8745143 -1360.7925 -1360.7925 359.73722 -4485.6652 43.550314 2.6882276 1995.4661 Loop time of 1.19209e-06 on 1 procs for 0 steps with 3312 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: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10545 ave 10545 max 10545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 287441 ave 287441 max 287441 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574882 ave 574882 max 574882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574882 Ave neighs/atom = 173.575 Neighbor list builds = 0 Dangerous builds = 0 3312 -10893.5999645171 eV 2.68822764368685 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01