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 = 4.05 4.05 4.05 Created orthogonal box = (0 -63.7835 0) to (39.0568 63.7835 9.92043) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.29948 6.17221 6.61362 Created 1492 atoms create_atoms CPU = 0.000703096 secs 1492 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.29948 6.17221 6.61362 Created 1492 atoms create_atoms CPU = 0.000538111 secs 1492 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 = 9 30 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 8.72488 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 32 atoms, new total = 2952 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 = 9 30 3 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) = 6.958 | 6.958 | 6.958 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9878.033 0 -9878.033 -716.41556 67 0 -9900.4503 0 -9900.4503 -3148.8294 Loop time of 1.18586 on 1 procs for 67 steps with 2952 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9878.03299068 -9900.44056616 -9900.45031604 Force two-norm initial, final = 15.1328 0.220586 Force max component initial, final = 2.00406 0.0201982 Final line search alpha, max atom move = 1 0.0201982 Iterations, force evaluations = 67 114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1503 | 1.1503 | 1.1503 | 0.0 | 97.00 Neigh | 0.021548 | 0.021548 | 0.021548 | 0.0 | 1.82 Comm | 0.00702 | 0.00702 | 0.00702 | 0.0 | 0.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006988 | | | 0.59 Nlocal: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10417 ave 10417 max 10417 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: 512796 ave 512796 max 512796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 512796 Ave neighs/atom = 173.711 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 : 67 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.959 | 6.959 | 6.959 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67 0 -9900.4503 0 -9900.4503 -3148.8294 49427.152 70 0 -9900.6092 0 -9900.6092 -536.32447 49262.897 Loop time of 0.0757241 on 1 procs for 3 steps with 2952 atoms 105.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9900.45031604 -9900.60703032 -9900.60915021 Force two-norm initial, final = 129.588 0.228881 Force max component initial, final = 102.491 0.0326161 Final line search alpha, max atom move = 0.000142899 4.66082e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.073835 | 0.073835 | 0.073835 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00036812 | 0.00036812 | 0.00036812 | 0.0 | 0.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001521 | | | 2.01 Nlocal: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10393 ave 10393 max 10393 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: 513020 ave 513020 max 513020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513020 Ave neighs/atom = 173.787 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 9 30 3 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) = 7.096 | 7.096 | 7.096 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9900.6092 0 -9900.6092 -536.32447 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2952 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: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10393 ave 10393 max 10393 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: 513298 ave 513298 max 513298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513298 Ave neighs/atom = 173.881 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) = 7.096 | 7.096 | 7.096 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 -9900.6092 -9900.6092 39.016267 127.56703 9.8977345 -536.32447 -536.32447 0.34727171 -1610.379 1.0583462 2.571313 1372.1013 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2952 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: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10393 ave 10393 max 10393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 256649 ave 256649 max 256649 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 513298 ave 513298 max 513298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513298 Ave neighs/atom = 173.881 Neighbor list builds = 0 Dangerous builds = 0 2952 -9882.66271832992 eV 2.57131300949516 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01