LAMMPS (24 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.6063 3.6063 3.6063 Created orthogonal box = (0 -38.5084 0) to (22.2307 38.5084 6.2463) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.8502 5.40418 6.2463 Created 458 atoms create_atoms CPU = 0.000938892 secs 458 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.8502 5.40418 6.2463 Created 458 atoms create_atoms CPU = 0.000766039 secs 458 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 4 13 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 11.9775 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 900 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 4 13 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.9775 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) = 6.683 | 6.683 | 6.683 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3693.2927 0 -3693.2927 10009.038 89 0 -3753.9342 0 -3753.9342 -13816.342 Loop time of 3.20495 on 1 procs for 89 steps with 900 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 = -3693.29271815 -3753.9305545 -3753.93417483 Force two-norm initial, final = 51.6603 0.265271 Force max component initial, final = 13.3639 0.0306675 Final line search alpha, max atom move = 1 0.0306675 Iterations, force evaluations = 89 155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1236 | 3.1236 | 3.1236 | 0.0 | 97.46 Neigh | 0.060983 | 0.060983 | 0.060983 | 0.0 | 1.90 Comm | 0.014583 | 0.014583 | 0.014583 | 0.0 | 0.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005802 | | | 0.18 Nlocal: 900 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11106 ave 11106 max 11106 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: 547536 ave 547536 max 547536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547536 Ave neighs/atom = 608.373 Neighbor list builds = 3 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 89 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.683 | 6.683 | 6.683 Mbytes Step Temp E_pair E_mol TotEng Press Volume 89 0 -3753.9342 0 -3753.9342 -13816.342 10694.538 91 0 -3753.9574 0 -3753.9574 -10986.518 10676.376 Loop time of 0.0684309 on 1 procs for 2 steps with 900 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 = -3753.93417483 -3753.95649061 -3753.9573821 Force two-norm initial, final = 35.0894 1.40001 Force max component initial, final = 32.2167 1.37211 Final line search alpha, max atom move = 0.000154957 0.000212618 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.067274 | 0.067274 | 0.067274 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00031519 | 0.00031519 | 0.00031519 | 0.0 | 0.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008416 | | | 1.23 Nlocal: 900 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11135 ave 11135 max 11135 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: 547084 ave 547084 max 547084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547084 Ave neighs/atom = 607.871 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 4 13 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.9775 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) = 6.82 | 6.82 | 6.82 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3753.9574 0 -3753.9574 -10986.518 Loop time of 2.14577e-06 on 1 procs for 0 steps with 900 atoms 139.8% 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: 900 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11172 ave 11172 max 11172 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: 548684 ave 548684 max 548684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548684 Ave neighs/atom = 609.649 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) = 6.82 | 6.82 | 6.82 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 -3753.9574 -3753.9574 22.221321 77.016762 6.2383354 -10986.518 -10986.518 205.82225 -33171.078 5.703089 2.3392046 674.49769 Loop time of 2.14577e-06 on 1 procs for 0 steps with 900 atoms 93.2% 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: 900 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11172 ave 11172 max 11172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 274342 ave 274342 max 274342 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548684 ave 548684 max 548684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548684 Ave neighs/atom = 609.649 Neighbor list builds = 0 Dangerous builds = 0 900 -3753.95738209936 eV 2.33920457351086 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03