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 = 3.52152 3.52152 3.52152 Created orthogonal box = (0 -45.101 0) to (22.5487 45.101 3.52152) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.94972 4.94972 3.52152 Created 329 atoms create_atoms CPU = 0.000252008 secs 329 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.94972 4.94972 3.52152 Created 329 atoms create_atoms CPU = 0.000113964 secs 329 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 = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 8 30 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 6.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 654 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 = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 8 30 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 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) = 4.509 | 4.509 | 4.509 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3733.0127 0 -3733.0127 17337.072 63 0 -3771.4901 0 -3771.4901 -973.41436 Loop time of 33.8589 on 1 procs for 63 steps with 654 atoms 87.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3733.0126766 -3771.48680312 -3771.49009736 Force two-norm initial, final = 38.8818 0.218523 Force max component initial, final = 10.642 0.0574044 Final line search alpha, max atom move = 1 0.0574044 Iterations, force evaluations = 63 105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.852 | 33.852 | 33.852 | 0.0 | 99.98 Neigh | 0.00174 | 0.00174 | 0.00174 | 0.0 | 0.01 Comm | 0.0028415 | 0.0028415 | 0.0028415 | 0.0 | 0.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001856 | | | 0.01 Nlocal: 654 ave 654 max 654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3954 ave 3954 max 3954 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: 53674 ave 53674 max 53674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53674 Ave neighs/atom = 82.0703 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 : 63 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63 0 -3771.4901 0 -3771.4901 -973.41436 7162.5701 65 0 -3771.5025 0 -3771.5025 1050.4649 7155.5062 Loop time of 1.60081 on 1 procs for 2 steps with 654 atoms 89.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3771.49009736 -3771.50007786 -3771.50248339 Force two-norm initial, final = 19.5436 0.228261 Force max component initial, final = 18.8442 0.0587294 Final line search alpha, max atom move = 0.000191951 1.12732e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6003 | 1.6003 | 1.6003 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003657 | | | 0.02 Nlocal: 654 ave 654 max 654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3938 ave 3938 max 3938 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: 53704 ave 53704 max 53704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53704 Ave neighs/atom = 82.1162 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 = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 8 30 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 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) = 4.647 | 4.647 | 4.647 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3771.5025 0 -3771.5025 1050.4649 Loop time of 9.53674e-07 on 1 procs for 0 steps with 654 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: 654 ave 654 max 654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3938 ave 3938 max 3938 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: 54338 ave 54338 max 54338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54338 Ave neighs/atom = 83.0856 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) = 4.647 | 4.647 | 4.647 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 -3771.5025 -3771.5025 22.516354 90.202008 3.5231091 1050.4649 1050.4649 9.9761688 3136.9186 4.4999533 2.2259617 148.34839 Loop time of 1.19209e-06 on 1 procs for 0 steps with 654 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: 654 ave 654 max 654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3938 ave 3938 max 3938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27169 ave 27169 max 27169 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 54338 ave 54338 max 54338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54338 Ave neighs/atom = 83.0856 Neighbor list builds = 0 Dangerous builds = 0 654 -1879.11235516441 eV 2.22596165319559 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:37