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 -54.4912 0) to (54.4872 54.4912 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.71965 5.71965 4.05 Created 726 atoms create_atoms CPU = 0.000247955 secs 726 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.71965 5.71965 4.05 Created 726 atoms create_atoms CPU = 0.000128984 secs 726 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 13 25 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 8.72488 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 28 atoms, new total = 1424 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 13 25 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488 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) = 5.495 | 5.495 | 5.495 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4758.191 0 -4758.191 -4189.3834 278 0 -4773.195 0 -4773.195 -9182.9165 Loop time of 3.07318 on 1 procs for 278 steps with 1424 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4758.19096685 -4773.19503441 -4773.19503441 Force two-norm initial, final = 7.40219 8.34273e-06 Force max component initial, final = 1.45429 8.14062e-07 Final line search alpha, max atom move = 1 8.14062e-07 Iterations, force evaluations = 278 536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0119 | 3.0119 | 3.0119 | 0.0 | 98.01 Neigh | 0.012804 | 0.012804 | 0.012804 | 0.0 | 0.42 Comm | 0.031439 | 0.031439 | 0.031439 | 0.0 | 1.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01699 | | | 0.55 Nlocal: 1424 ave 1424 max 1424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10321 ave 10321 max 10321 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: 244480 ave 244480 max 244480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244480 Ave neighs/atom = 171.685 Neighbor list builds = 2 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 : 278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.502 | 5.502 | 5.502 Mbytes Step Temp E_pair E_mol TotEng Press Volume 278 0 -4773.195 0 -4773.195 -9182.9165 24049.49 1278 0 -4773.6098 0 -4773.6098 -3037.0662 23857.402 Loop time of 11.7985 on 1 procs for 1000 steps with 1424 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 = -4773.19503441 -4773.60977018 -4773.60977093 Force two-norm initial, final = 146.568 0.115868 Force max component initial, final = 105.307 0.0869228 Final line search alpha, max atom move = 0.0231786 0.00201475 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.354 | 11.354 | 11.354 | 0.0 | 96.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10104 | 0.10104 | 0.10104 | 0.0 | 0.86 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3433 | | | 2.91 Nlocal: 1424 ave 1424 max 1424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9730 ave 9730 max 9730 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: 244704 ave 244704 max 244704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244704 Ave neighs/atom = 171.843 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 13 25 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488 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) = 5.64 | 5.64 | 5.64 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4773.6098 0 -4773.6098 -3037.0662 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1424 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 | | 9.537e-07 | | |100.00 Nlocal: 1424 ave 1424 max 1424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10296 ave 10296 max 10296 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: 245536 ave 245536 max 245536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245536 Ave neighs/atom = 172.427 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) = 5.64 | 5.64 | 5.64 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 -4773.6098 -4773.6098 54.258428 108.98245 4.0345896 -3037.0662 -3037.0662 1.815385 -9118.8292 5.81521 2.6213763 303.79819 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1424 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 | | 9.537e-07 | | |100.00 Nlocal: 1424 ave 1424 max 1424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10296 ave 10296 max 10296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122768 ave 122768 max 122768 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245536 ave 245536 max 245536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245536 Ave neighs/atom = 172.427 Neighbor list builds = 0 Dangerous builds = 0 1424 -4759.55631275138 eV 2.62137627433821 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:14