LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.56201 3.56201 3.56201 Created orthogonal box = (0 -43.1906 0) to (35.2621 43.1906 8.7251) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.03744 4.99442 5.81673 Created 1184 atoms create_atoms CPU = 0.000390053 secs 1184 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.03744 4.99442 5.81673 Created 1184 atoms create_atoms CPU = 0.000259876 secs 1184 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 10 25 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 7.18 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 64 atoms, new total = 2304 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 10 25 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 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) = 5.982 | 5.982 | 5.982 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10047.269 0 -10047.269 -9051.0988 45 0 -10088.558 0 -10088.558 -14473.909 Loop time of 0.414341 on 1 procs for 45 steps with 2304 atoms 101.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10047.2692211 -10088.5493358 -10088.5580353 Force two-norm initial, final = 14.3597 0.559371 Force max component initial, final = 1.50464 0.105224 Final line search alpha, max atom move = 1 0.105224 Iterations, force evaluations = 45 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40749 | 0.40749 | 0.40749 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0032578 | 0.0032578 | 0.0032578 | 0.0 | 0.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003598 | | | 0.87 Nlocal: 2304 ave 2304 max 2304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7383 ave 7383 max 7383 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: 316064 ave 316064 max 316064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316064 Ave neighs/atom = 137.181 Neighbor list builds = 0 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 : 45 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.983 | 5.983 | 5.983 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45 0 -10088.558 0 -10088.558 -14473.909 26576.493 53 0 -10089.785 0 -10089.785 -1522.0057 26351.53 Loop time of 0.0521472 on 1 procs for 8 steps with 2304 atoms 95.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10088.5580353 -10089.7840487 -10089.7852916 Force two-norm initial, final = 358.781 12.0036 Force max component initial, final = 298.804 8.4709 Final line search alpha, max atom move = 0.00544238 0.0461019 Iterations, force evaluations = 8 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050174 | 0.050174 | 0.050174 | 0.0 | 96.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00039411 | 0.00039411 | 0.00039411 | 0.0 | 0.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001579 | | | 3.03 Nlocal: 2304 ave 2304 max 2304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7480 ave 7480 max 7480 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: 317488 ave 317488 max 317488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 317488 Ave neighs/atom = 137.799 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 10 25 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 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) = 6.121 | 6.121 | 6.121 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10089.785 0 -10089.785 -1522.0057 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2304 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: 2304 ave 2304 max 2304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7515 ave 7515 max 7515 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: 317760 ave 317760 max 317760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 317760 Ave neighs/atom = 137.917 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) = 6.121 | 6.121 | 6.121 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 -10089.785 -10089.785 35.031253 86.381218 8.7082491 -1522.0057 -1522.0057 -503.66199 -3548.3179 -514.03721 2.3290461 1450.3734 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2304 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: 2304 ave 2304 max 2304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7515 ave 7515 max 7515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158880 ave 158880 max 158880 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 317760 ave 317760 max 317760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 317760 Ave neighs/atom = 137.917 Neighbor list builds = 0 Dangerous builds = 0 2304 -10089.7852915965 eV 2.32904614115493 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00