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 = 3.31169 3.31169 3.31169 Created orthogonal box = (0 -53.4027 0) to (26.6997 53.4027 3.31169) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.51841 4.51841 3.31169 Created 522 atoms create_atoms CPU = 0.000147104 secs 522 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.51841 4.51841 3.31169 Created 522 atoms create_atoms CPU = 0.000135899 secs 522 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 8 29 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 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 20 atoms, new total = 1024 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 8 29 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 5.437 | 5.437 | 5.437 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3928.8249 0 -3928.8249 11579.031 219 0 -3972.2297 0 -3972.2297 82210.675 Loop time of 2.26305 on 1 procs for 219 steps with 1024 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 = -3928.82490536 -3972.22608909 -3972.22971698 Force two-norm initial, final = 86.0573 0.269737 Force max component initial, final = 32.9996 0.0343628 Final line search alpha, max atom move = 0.832948 0.0286224 Iterations, force evaluations = 219 432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2172 | 2.2172 | 2.2172 | 0.0 | 97.97 Neigh | 0.009753 | 0.009753 | 0.009753 | 0.0 | 0.43 Comm | 0.024793 | 0.024793 | 0.024793 | 0.0 | 1.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01129 | | | 0.50 Nlocal: 1024 ave 1024 max 1024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8957 ave 8957 max 8957 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: 198244 ave 198244 max 198244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198244 Ave neighs/atom = 193.598 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 : 219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.437 | 5.437 | 5.437 Mbytes Step Temp E_pair E_mol TotEng Press Volume 219 0 -3972.2297 0 -3972.2297 82210.675 9443.835 663 0 -4051.3707 0 -4051.3707 6544.8798 11013.054 Loop time of 2.45189 on 1 procs for 444 steps with 1024 atoms 100.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3972.22971698 -4051.36686925 -4051.37070865 Force two-norm initial, final = 588.595 9.29677 Force max component initial, final = 489.05 7.41925 Final line search alpha, max atom move = 0.000279738 0.00207545 Iterations, force evaluations = 444 474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.349 | 2.349 | 2.349 | 0.0 | 95.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024001 | 0.024001 | 0.024001 | 0.0 | 0.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.07888 | | | 3.22 Nlocal: 1024 ave 1024 max 1024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8962 ave 8962 max 8962 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: 198240 ave 198240 max 198240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198240 Ave neighs/atom = 193.594 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 8 29 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 5.173 | 5.173 | 5.173 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4051.3707 0 -4051.3707 6544.8798 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1024 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: 1024 ave 1024 max 1024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7964 ave 7964 max 7964 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: 166896 ave 166896 max 166896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 166896 Ave neighs/atom = 162.984 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) = 5.173 | 5.173 | 5.173 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 -4051.3707 -4051.3707 26.77374 106.80534 3.8512859 6544.8798 6544.8798 -221.00773 21110.865 -1255.2179 2.2869227 648.94732 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1024 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: 1024 ave 1024 max 1024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7964 ave 7964 max 7964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83448 ave 83448 max 83448 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 166896 ave 166896 max 166896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 166896 Ave neighs/atom = 162.984 Neighbor list builds = 0 Dangerous builds = 0 1024 -4051.37070864619 eV 2.28692271237687 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05