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 = 4.21072 4.21072 4.21072 Created orthogonal box = (0 -74.9739 0) to (74.9697 74.9739 4.21072) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.91244 5.91244 4.21072 Created 1270 atoms create_atoms CPU = 0.000488043 secs 1270 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.91244 5.91244 4.21072 Created 1270 atoms create_atoms CPU = 0.000350952 secs 1270 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 17 34 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 9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 26 atoms, new total = 2514 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 17 34 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 10.42 | 10.42 | 10.42 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9340.162 0 -9340.162 1050.0208 276 0 -9361.8142 0 -9361.8142 -1764.7019 Loop time of 5.34382 on 1 procs for 276 steps with 2514 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9340.16198236 -9361.81422195 -9361.81422195 Force two-norm initial, final = 26.3975 3.93876e-05 Force max component initial, final = 4.48672 1.01602e-05 Final line search alpha, max atom move = 1 1.01602e-05 Iterations, force evaluations = 276 542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2602 | 5.2602 | 5.2602 | 0.0 | 98.44 Neigh | 0.007344 | 0.007344 | 0.007344 | 0.0 | 0.14 Comm | 0.046725 | 0.046725 | 0.046725 | 0.0 | 0.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02953 | | | 0.55 Nlocal: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14960 ave 14960 max 14960 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: 431968 ave 431968 max 431968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 431968 Ave neighs/atom = 171.825 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 : 276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.42 | 10.42 | 10.42 Mbytes Step Temp E_pair E_mol TotEng Press Volume 276 0 -9361.8142 0 -9361.8142 -1764.7019 47334.99 1276 0 -9361.8889 0 -9361.8889 -408.37451 47172.257 Loop time of 20.2198 on 1 procs for 1000 steps with 2514 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -9361.81422195 -9361.88889291 -9361.88889295 Force two-norm initial, final = 61.3719 0.013679 Force max component initial, final = 44.8247 0.0103377 Final line search alpha, max atom move = 0.161276 0.00166722 Iterations, force evaluations = 1000 1999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.485 | 19.485 | 19.485 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16139 | 0.16139 | 0.16139 | 0.0 | 0.80 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5738 | | | 2.84 Nlocal: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15287 ave 15287 max 15287 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: 433492 ave 433492 max 433492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 433492 Ave neighs/atom = 172.431 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 17 34 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 9.933 | 9.933 | 9.933 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9361.8889 0 -9361.8889 -408.37451 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2514 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: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15433 ave 15433 max 15433 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: 434172 ave 434172 max 434172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434172 Ave neighs/atom = 172.702 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) = 9.933 | 9.933 | 9.933 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 -9361.8889 -9361.8889 74.845953 149.94785 4.2031811 -408.37451 -408.37451 0.35053497 -1225.2229 -0.25119061 2.7261808 1213.5207 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2514 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: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15433 ave 15433 max 15433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 217086 ave 217086 max 217086 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 434172 ave 434172 max 434172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434172 Ave neighs/atom = 172.702 Neighbor list builds = 0 Dangerous builds = 0 2514 -9120.42125442544 eV 2.72618084757636 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:25