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 = 3.52264 3.52264 3.52264 Created orthogonal box = (0 -56.8044 0) to (28.4005 56.8044 3.52264) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.80623 4.80623 3.52264 Created 521 atoms create_atoms CPU = 0.000490904 secs 521 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.80623 4.80623 3.52264 Created 521 atoms create_atoms CPU = 0.000348091 secs 521 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 = 11.7548 ghost atom cutoff = 11.7548 binsize = 5.87738, bins = 5 20 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 11.7548 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 1036 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 = 11.7548 ghost atom cutoff = 11.7548 binsize = 5.87738, bins = 5 20 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7548 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) = 10.98 | 10.98 | 10.98 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4320.9379 0 -4320.9379 13015.272 24 0 -4368.215 0 -4368.215 -69.938882 Loop time of 0.92667 on 1 procs for 24 steps with 1036 atoms 86.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4320.9379136 -4368.2114074 -4368.21504967 Force two-norm initial, final = 65.4369 0.290273 Force max component initial, final = 16.9202 0.0555345 Final line search alpha, max atom move = 0.82386 0.0457526 Iterations, force evaluations = 24 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88447 | 0.88447 | 0.88447 | 0.0 | 95.45 Neigh | 0.022238 | 0.022238 | 0.022238 | 0.0 | 2.40 Comm | 0.01827 | 0.01827 | 0.01827 | 0.0 | 1.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001691 | | | 0.18 Nlocal: 1036 ave 1036 max 1036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17188 ave 17188 max 17188 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: 645052 ave 645052 max 645052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 645052 Ave neighs/atom = 622.637 Neighbor list builds = 1 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 : 24 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.98 | 10.98 | 10.98 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24 0 -4368.215 0 -4368.215 -69.938882 11365.957 28 0 -4368.2725 0 -4368.2725 -1206.5266 11372.862 Loop time of 0.179614 on 1 procs for 4 steps with 1036 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4368.21504967 -4368.27230702 -4368.27252781 Force two-norm initial, final = 29.999 0.388174 Force max component initial, final = 21.9678 0.0702557 Final line search alpha, max atom move = 0.000289568 2.03438e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17634 | 0.17634 | 0.17634 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010014 | 0.0010014 | 0.0010014 | 0.0 | 0.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002273 | | | 1.27 Nlocal: 1036 ave 1036 max 1036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17188 ave 17188 max 17188 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: 645226 ave 645226 max 645226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 645226 Ave neighs/atom = 622.805 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 = 11.7548 ghost atom cutoff = 11.7548 binsize = 5.87738, bins = 5 20 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7548 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) = 10.49 | 10.49 | 10.49 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4368.2725 0 -4368.2725 -1206.5266 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1036 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: 1036 ave 1036 max 1036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17188 ave 17188 max 17188 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: 645132 ave 645132 max 645132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 645132 Ave neighs/atom = 622.714 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) = 10.49 | 10.49 | 10.49 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 -4368.2725 -4368.2725 28.332928 113.60885 3.533183 -1206.5266 -1206.5266 -5.5292961 -3608.481 -5.5694104 2.2253359 327.38299 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1036 atoms 186.4% 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: 1036 ave 1036 max 1036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17188 ave 17188 max 17188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 322566 ave 322566 max 322566 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 645132 ave 645132 max 645132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 645132 Ave neighs/atom = 622.714 Neighbor list builds = 0 Dangerous builds = 0 1036 -4368.27252780602 eV 2.22533587843115 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01