LAMMPS (19 Mar 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 = 3.51847 3.51847 3.51847 Created orthogonal box = (0 -36.9056 0) to (45.1956 36.9056 8.61847) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.75217 5.36757 5.74565 Created 1326 atoms create_atoms CPU = 0.00107718 secs 1326 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.75217 5.36757 5.74565 Created 1324 atoms create_atoms CPU = 0.000964165 secs 1324 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 ghost atom cutoff = 8 binsize = 4, bins = 12 19 3 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 46 atoms, new total = 2604 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 12 19 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 6.934 | 6.934 | 6.934 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11175.225 0 -11175.225 -2787.6525 49 0 -11256.069 0 -11256.069 -18354.247 Loop time of 0.995036 on 1 procs for 49 steps with 2604 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 = -11175.2250937 -11256.0590973 -11256.0685534 Force two-norm initial, final = 82.8304 0.318416 Force max component initial, final = 13.8142 0.0277144 Final line search alpha, max atom move = 1 0.0277144 Iterations, force evaluations = 49 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97519 | 0.97519 | 0.97519 | 0.0 | 98.01 Neigh | 0.0098591 | 0.0098591 | 0.0098591 | 0.0 | 0.99 Comm | 0.0053771 | 0.0053771 | 0.0053771 | 0.0 | 0.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004609 | | | 0.46 Nlocal: 2604 ave 2604 max 2604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9909 ave 9909 max 9909 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: 514916 ave 514916 max 514916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514916 Ave neighs/atom = 197.74 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Setting up cg style minimization ... Unit style : metal Current step : 49 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.935 | 6.935 | 6.935 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49 0 -11256.069 0 -11256.069 -18354.247 28750.713 53 0 -11256.793 0 -11256.793 -5929.1594 28586.261 Loop time of 0.071363 on 1 procs for 4 steps with 2604 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 = -11256.0685534 -11256.7922302 -11256.7925884 Force two-norm initial, final = 362.226 0.589381 Force max component initial, final = 263.394 0.0597608 Final line search alpha, max atom move = 0.000268003 1.60161e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.069643 | 0.069643 | 0.069643 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00038028 | 0.00038028 | 0.00038028 | 0.0 | 0.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00134 | | | 1.88 Nlocal: 2604 ave 2604 max 2604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9910 ave 9910 max 9910 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: 514414 ave 514414 max 514414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514414 Ave neighs/atom = 197.548 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 12 19 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 7.073 | 7.073 | 7.073 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11256.793 0 -11256.793 -5929.1594 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2604 atoms 157.3% 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: 2604 ave 2604 max 2604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9918 ave 9918 max 9918 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: 514774 ave 514774 max 514774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514774 Ave neighs/atom = 197.686 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) = 7.073 | 7.073 | 7.073 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 -11256.793 -11256.793 45.076588 73.811184 8.5917997 -5929.1594 -5929.1594 -2.3940981 -17788.035 2.9504051 2.1979358 1547.8498 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2604 atoms 104.9% 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: 2604 ave 2604 max 2604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9918 ave 9918 max 9918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 257387 ave 257387 max 257387 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514774 ave 514774 max 514774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514774 Ave neighs/atom = 197.686 Neighbor list builds = 0 Dangerous builds = 0 2604 -11256.7925884105 eV 2.19793575432204 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01