LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.05 4.05 4.05 Created orthogonal box = (0 -71.6559 0) to (71.6519 71.6559 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.723 5.723 4.05 Created 1254 atoms create_atoms CPU = 0.000502825 secs 1254 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.723 5.723 4.05 Created 1254 atoms create_atoms CPU = 0.000348091 secs 1254 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 18 35 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 8.28721 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 32 atoms, new total = 2476 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 18 35 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.28721 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) = 10.02 | 10.02 | 10.02 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8277.0788 0 -8277.0788 -1584.3414 292 0 -8305.6193 0 -8305.6193 -7385.1944 Loop time of 4.59433 on 1 procs for 292 steps with 2476 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 = -8277.07882361 -8305.61925351 -8305.61925351 Force two-norm initial, final = 14.8938 2.6334e-05 Force max component initial, final = 2.5617 2.67175e-06 Final line search alpha, max atom move = 1 2.67175e-06 Iterations, force evaluations = 292 568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5051 | 4.5051 | 4.5051 | 0.0 | 98.06 Neigh | 0.0092061 | 0.0092061 | 0.0092061 | 0.0 | 0.20 Comm | 0.04865 | 0.04865 | 0.04865 | 0.0 | 1.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03142 | | | 0.68 Nlocal: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14558 ave 14558 max 14558 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: 345900 ave 345900 max 345900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 345900 Ave neighs/atom = 139.701 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 : 292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.02 | 10.02 | 10.02 Mbytes Step Temp E_pair E_mol TotEng Press Volume 292 0 -8305.6193 0 -8305.6193 -7385.1944 41587.754 1292 0 -8306.0568 0 -8306.0568 -2571.412 41331.686 Loop time of 15.3096 on 1 procs for 1000 steps with 2476 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -8305.61925351 -8306.05677675 -8306.05677849 Force two-norm initial, final = 199.495 0.197431 Force max component initial, final = 145.1 0.177446 Final line search alpha, max atom move = 0.0146201 0.00259428 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.621 | 14.621 | 14.621 | 0.0 | 95.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15204 | 0.15204 | 0.15204 | 0.0 | 0.99 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5369 | | | 3.51 Nlocal: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14551 ave 14551 max 14551 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: 346200 ave 346200 max 346200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 346200 Ave neighs/atom = 139.822 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 18 35 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.28721 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) = 9.536 | 9.536 | 9.536 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8306.0568 0 -8306.0568 -2571.412 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2476 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: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14571 ave 14571 max 14571 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: 346332 ave 346332 max 346332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 346332 Ave neighs/atom = 139.876 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.536 | 9.536 | 9.536 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 -8306.0568 -8306.0568 71.458835 143.3119 4.0359423 -2571.412 -2571.412 -6.8599559 -7704.3501 -3.0259246 2.6175909 270.47077 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2476 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: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14571 ave 14571 max 14571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 173166 ave 173166 max 173166 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 346332 ave 346332 max 346332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 346332 Ave neighs/atom = 139.876 Neighbor list builds = 0 Dangerous builds = 0 2476 -8306.05677874628 eV 2.61759086703603 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:20