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 -59.0309 0) to (41.7386 59.0309 5.09918) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.22964 5.72652 5.09918 Created 1080 atoms create_atoms CPU = 0.000545025 secs 1080 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.22964 5.72652 5.09918 Created 1080 atoms create_atoms CPU = 0.000498056 secs 1080 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 = 11 31 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 32 atoms, new total = 2128 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 = 11 31 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) = 6.048 | 6.048 | 6.048 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8242.1027 0 -8242.1027 253158.95 1118 0 -9027.4939 0 -9027.4939 1795.3956 Loop time of 14.752 on 1 procs for 1118 steps with 2128 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 = -8242.10271796 -9027.48547296 -9027.49392794 Force two-norm initial, final = 1657.69 0.443698 Force max component initial, final = 292.261 0.12147 Final line search alpha, max atom move = 0.598209 0.0726642 Iterations, force evaluations = 1118 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.155 | 14.155 | 14.155 | 0.0 | 95.95 Neigh | 0.35202 | 0.35202 | 0.35202 | 0.0 | 2.39 Comm | 0.1476 | 0.1476 | 0.1476 | 0.0 | 1.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.09788 | | | 0.66 Nlocal: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11110 ave 11110 max 11110 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: 350308 ave 350308 max 350308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350308 Ave neighs/atom = 164.618 Neighbor list builds = 41 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 : 1118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.049 | 6.049 | 6.049 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1118 0 -9027.4939 0 -9027.4939 1795.3956 25127.364 1145 0 -9045.1683 0 -9045.1683 8164.6194 24990.32 Loop time of 0.219572 on 1 procs for 27 steps with 2128 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9027.49392794 -9045.16513094 -9045.16831464 Force two-norm initial, final = 1018.81 2.66566 Force max component initial, final = 846.57 0.728006 Final line search alpha, max atom move = 8.607e-05 6.26595e-05 Iterations, force evaluations = 27 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2107 | 0.2107 | 0.2107 | 0.0 | 95.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001811 | 0.001811 | 0.001811 | 0.0 | 0.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007064 | | | 3.22 Nlocal: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11071 ave 11071 max 11071 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: 350528 ave 350528 max 350528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350528 Ave neighs/atom = 164.722 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 = 12 31 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) = 6.189 | 6.189 | 6.189 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9045.1683 0 -9045.1683 8164.6194 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2128 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: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11282 ave 11282 max 11282 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: 351864 ave 351864 max 351864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351864 Ave neighs/atom = 165.35 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) = 6.189 | 6.189 | 6.189 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 -9045.1683 -9045.1683 42.614248 118.06172 4.9671567 8164.6194 8164.6194 -47.653081 24558.26 -16.748778 2.3234203 6366.7124 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2128 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 | | 1.907e-06 | | |100.00 Nlocal: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11282 ave 11282 max 11282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175932 ave 175932 max 175932 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 351864 ave 351864 max 351864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351864 Ave neighs/atom = 165.35 Neighbor list builds = 0 Dangerous builds = 0 2128 -9045.16831463882 eV 2.32342027989245 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:15