LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.05 4.05 4.05 Created orthogonal box = (0 -66.429 0) to (66.4249 66.429 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.67946 5.67946 4.05 Created 1078 atoms create_atoms CPU = 0.000432014 secs 1078 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.67946 5.67946 4.05 Created 1078 atoms create_atoms CPU = 0.000293016 secs 1078 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 = 8.49954 ghost atom cutoff = 8.49954 binsize = 4.24977, bins = 16 32 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 8.49954 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 28 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 = 8.49954 ghost atom cutoff = 8.49954 binsize = 4.24977, bins = 16 32 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.49954 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 -7105.7556 0 -7105.7556 -1225.9653 534 0 -7136.29 0 -7136.29 -6803.5291 Loop time of 8.32935 on 1 procs for 534 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 = -7105.75561192 -7136.2900049 -7136.2900049 Force two-norm initial, final = 16.926 1.23765e-05 Force max component initial, final = 3.36781 2.9127e-06 Final line search alpha, max atom move = 1 2.9127e-06 Iterations, force evaluations = 534 1021 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1275 | 8.1275 | 8.1275 | 0.0 | 97.58 Neigh | 0.069939 | 0.069939 | 0.069939 | 0.0 | 0.84 Comm | 0.085094 | 0.085094 | 0.085094 | 0.0 | 1.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04682 | | | 0.56 Nlocal: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14436 ave 14436 max 14436 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: 300400 ave 300400 max 300400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 300400 Ave neighs/atom = 141.165 Neighbor list builds = 9 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 : 534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 9.564 | 9.564 | 9.564 Mbytes Step Temp E_pair E_mol TotEng Press Volume 534 0 -7136.29 0 -7136.29 -6803.5291 35741.59 1534 0 -7136.7301 0 -7136.7301 -1598.0184 35503.682 Loop time of 16.5821 on 1 procs for 1000 steps with 2128 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -7136.2900049 -7136.73013166 -7136.73013183 Force two-norm initial, final = 185.957 0.0409656 Force max component initial, final = 133.376 0.0372992 Final line search alpha, max atom move = 0.126659 0.00472427 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.912 | 15.912 | 15.912 | 0.0 | 95.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15272 | 0.15272 | 0.15272 | 0.0 | 0.92 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5176 | | | 3.12 Nlocal: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14439 ave 14439 max 14439 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: 300180 ave 300180 max 300180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 300180 Ave neighs/atom = 141.062 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.49954 ghost atom cutoff = 8.49954 binsize = 4.24977, bins = 16 32 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.49954 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) = 9.327 | 9.327 | 9.327 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7136.7301 0 -7136.7301 -1598.0184 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: 14444 ave 14444 max 14444 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: 300824 ave 300824 max 300824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 300824 Ave neighs/atom = 141.365 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.327 | 9.327 | 9.327 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 -7136.7301 -7136.7301 66.221968 132.85798 4.0353728 -1598.0184 -1598.0184 -0.57277009 -4795.1595 1.6771258 2.5760658 608.58094 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: 14444 ave 14444 max 14444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 150412 ave 150412 max 150412 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 300824 ave 300824 max 300824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 300824 Ave neighs/atom = 141.365 Neighbor list builds = 0 Dangerous builds = 0 2128 -7136.73013183215 eV 2.57606576459038 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:25