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 = 3.6063 3.6063 3.6063 Created orthogonal box = (0 -46.1868 0) to (32.6565 46.1868 5.10008) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.57549 6.19531 5.10008 Created 660 atoms create_atoms CPU = 0.000564098 secs 660 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.57549 6.19531 5.10008 Created 660 atoms create_atoms CPU = 0.00041604 secs 660 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:979) 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 = 6 16 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 11.9775 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 1296 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 6 16 1 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) = 7.92 | 7.92 | 7.92 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5371.8048 0 -5371.8048 1558.7073 64 0 -5423.6131 0 -5423.6131 -15377.95 Loop time of 2.26148 on 1 procs for 64 steps with 1296 atoms 100.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5371.8047902 -5423.60853222 -5423.61305601 Force two-norm initial, final = 34.8014 0.287628 Force max component initial, final = 6.61162 0.0287026 Final line search alpha, max atom move = 1 0.0287026 Iterations, force evaluations = 64 121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2275 | 2.2275 | 2.2275 | 0.0 | 98.50 Neigh | 0.017381 | 0.017381 | 0.017381 | 0.0 | 0.77 Comm | 0.012063 | 0.012063 | 0.012063 | 0.0 | 0.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004543 | | | 0.20 Nlocal: 1296 ave 1296 max 1296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14214 ave 14214 max 14214 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: 789600 ave 789600 max 789600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789600 Ave neighs/atom = 609.259 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 : 64 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.92 | 7.92 | 7.92 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64 0 -5423.6131 0 -5423.6131 -15377.95 15384.885 75 0 -5424.8557 0 -5424.8557 -671.81441 15249.336 Loop time of 0.296642 on 1 procs for 11 steps with 1296 atoms 101.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5423.61305601 -5424.85564311 -5424.85571201 Force two-norm initial, final = 276.175 0.511202 Force max component initial, final = 263.756 0.10519 Final line search alpha, max atom move = 0.000511733 5.38293e-05 Iterations, force evaluations = 11 13 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29189 | 0.29189 | 0.29189 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012305 | 0.0012305 | 0.0012305 | 0.0 | 0.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003523 | | | 1.19 Nlocal: 1296 ave 1296 max 1296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14214 ave 14214 max 14214 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: 789640 ave 789640 max 789640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789640 Ave neighs/atom = 609.29 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 = 6 16 1 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) = 8.058 | 8.058 | 8.058 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5424.8557 0 -5424.8557 -671.81441 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1296 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: 1296 ave 1296 max 1296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14225 ave 14225 max 14225 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: 794888 ave 794888 max 794888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 794888 Ave neighs/atom = 613.34 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) = 8.058 | 8.058 | 8.058 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 -5424.8557 -5424.8557 32.344062 92.373627 5.103973 -671.81441 -671.81441 10.946126 -2028.7611 2.3717385 2.3679227 946.67573 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1296 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: 1296 ave 1296 max 1296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14225 ave 14225 max 14225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 397444 ave 397444 max 397444 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 794888 ave 794888 max 794888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 794888 Ave neighs/atom = 613.34 Neighbor list builds = 0 Dangerous builds = 0 1296 -5424.8557120094 eV 2.3679226973134 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02