LAMMPS (24 Jan 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 = 2.86385 2.86385 2.86385 Created orthogonal box = (0 -42.384 0) to (34.604 42.384 7.01497) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.26625 4.06394 4.67665 Created 878 atoms create_atoms CPU = 0.000774145 secs 878 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.26625 4.06394 4.67665 Created 878 atoms create_atoms CPU = 0.000567913 secs 878 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 6 15 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 11.9775 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 28 atoms, new total = 1728 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) 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 15 2 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) = 12.7 | 12.7 | 12.7 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7066.407 0 -7066.407 4263.7845 169 0 -7181.1489 0 -7181.1489 -16057.635 Loop time of 11.4604 on 1 procs for 169 steps with 1728 atoms 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7066.40702945 -7181.14216811 -7181.14885218 Force two-norm initial, final = 103.964 0.345346 Force max component initial, final = 30.842 0.0214279 Final line search alpha, max atom move = 1 0.0214279 Iterations, force evaluations = 169 325 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.304 | 11.304 | 11.304 | 0.0 | 98.63 Neigh | 0.096266 | 0.096266 | 0.096266 | 0.0 | 0.84 Comm | 0.040804 | 0.040804 | 0.040804 | 0.0 | 0.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01946 | | | 0.17 Nlocal: 1728 ave 1728 max 1728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14989 ave 14989 max 14989 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: 1.03533e+06 ave 1.03533e+06 max 1.03533e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1035328 Ave neighs/atom = 599.148 Neighbor list builds = 3 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.7 | 12.7 | 12.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 169 0 -7181.1489 0 -7181.1489 -16057.635 20577.072 177 0 -7183.1615 0 -7183.1615 4743.1882 20320.866 Loop time of 0.347046 on 1 procs for 8 steps with 1728 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 = -7181.14885218 -7183.16107263 -7183.16151316 Force two-norm initial, final = 450.929 0.759944 Force max component initial, final = 352.762 0.125037 Final line search alpha, max atom move = 0.000274336 3.4302e-05 Iterations, force evaluations = 8 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34241 | 0.34241 | 0.34241 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011342 | 0.0011342 | 0.0011342 | 0.0 | 0.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003505 | | | 1.01 Nlocal: 1728 ave 1728 max 1728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14679 ave 14679 max 14679 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: 1.03494e+06 ave 1.03494e+06 max 1.03494e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1034940 Ave neighs/atom = 598.924 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 15 2 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) = 12.21 | 12.21 | 12.21 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7183.1615 0 -7183.1615 4743.1882 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1728 atoms 314.6% 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: 1728 ave 1728 max 1728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14797 ave 14797 max 14797 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: 1.04277e+06 ave 1.04277e+06 max 1.04277e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1042768 Ave neighs/atom = 603.454 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) = 12.21 | 12.21 | 12.21 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 -7183.1615 -7183.1615 34.400814 84.767903 6.968544 4743.1882 4743.1882 4.2839996 14235.074 -9.7931315 2.3212913 1766.1366 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1728 atoms 251.7% 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: 1728 ave 1728 max 1728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14797 ave 14797 max 14797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 521384 ave 521384 max 521384 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.04277e+06 ave 1.04277e+06 max 1.04277e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1042768 Ave neighs/atom = 603.454 Neighbor list builds = 0 Dangerous builds = 0 1728 -7183.16151315704 eV 2.3212912503397 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:12