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 = 3.61496 3.61496 3.61496 Created orthogonal box = (0 -43.8327 0) to (35.7863 43.8327 8.85481) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.11233 5.06867 5.90321 Created 1184 atoms create_atoms CPU = 0.000555992 secs 1184 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.11233 5.06867 5.90321 Created 1184 atoms create_atoms CPU = 0.000447035 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 = 8.46629 ghost atom cutoff = 8.46629 binsize = 4.23315, bins = 9 21 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 8.46629 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 48 atoms, new total = 2320 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 = 8.46629 ghost atom cutoff = 8.46629 binsize = 4.23315, bins = 9 21 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.46629 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) = 6.522 | 6.522 | 6.522 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8133.6124 0 -8133.6124 149.99673 46 0 -8179.8087 0 -8179.8087 -6756.8191 Loop time of 0.816422 on 1 procs for 46 steps with 2320 atoms 100.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8133.61240058 -8179.8008809 -8179.80868769 Force two-norm initial, final = 48.0166 0.26923 Force max component initial, final = 7.28581 0.0207706 Final line search alpha, max atom move = 1 0.0207706 Iterations, force evaluations = 46 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79795 | 0.79795 | 0.79795 | 0.0 | 97.74 Neigh | 0.009486 | 0.009486 | 0.009486 | 0.0 | 1.16 Comm | 0.0047793 | 0.0047793 | 0.0047793 | 0.0 | 0.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004208 | | | 0.52 Nlocal: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9542 ave 9542 max 9542 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: 473888 ave 473888 max 473888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 473888 Ave neighs/atom = 204.262 Neighbor list builds = 1 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 : 46 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.522 | 6.522 | 6.522 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46 0 -8179.8087 0 -8179.8087 -6756.8191 27779.453 50 0 -8180.095 0 -8180.095 -439.94926 27653.152 Loop time of 0.0778739 on 1 procs for 4 steps with 2320 atoms 102.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8179.80868769 -8180.09475462 -8180.09497097 Force two-norm initial, final = 174.93 0.343046 Force max component initial, final = 134.658 0.0918662 Final line search alpha, max atom move = 0.00044298 4.06948e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.075948 | 0.075948 | 0.075948 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00039363 | 0.00039363 | 0.00039363 | 0.0 | 0.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001533 | | | 1.97 Nlocal: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9543 ave 9543 max 9543 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: 465952 ave 465952 max 465952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465952 Ave neighs/atom = 200.841 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 = 8.46629 ghost atom cutoff = 8.46629 binsize = 4.23315, bins = 9 21 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.46629 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) = 6.66 | 6.66 | 6.66 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8180.095 0 -8180.095 -439.94926 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2320 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: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9549 ave 9549 max 9549 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: 479312 ave 479312 max 479312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 479312 Ave neighs/atom = 206.6 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) = 6.66 | 6.66 | 6.66 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 -8180.095 -8180.095 35.718288 87.665355 8.8313277 -439.94926 -439.94926 -5.3124576 -1312.3573 -2.1779911 2.3296083 1365.5728 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2320 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 | | 2.146e-06 | | |100.00 Nlocal: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9549 ave 9549 max 9549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 239656 ave 239656 max 239656 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 479312 ave 479312 max 479312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 479312 Ave neighs/atom = 206.6 Neighbor list builds = 0 Dangerous builds = 0 2320 -8180.09497097272 eV 2.3296082541133 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01