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 -75.1204 0) to (26.5577 75.1204 5.72757) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.79382 6.98757 5.72757 Created 690 atoms create_atoms CPU = 0.000692129 secs 690 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.79382 6.98757 5.72757 Created 690 atoms create_atoms CPU = 0.000583887 secs 690 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 7 37 2 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 8.28721 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 14 atoms, new total = 1366 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 7 37 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.28721 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) = 5.127 | 5.127 | 5.127 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4569.5676 0 -4569.5676 82.247635 95 0 -4583.6621 0 -4583.6621 -4329.8879 Loop time of 0.736555 on 1 procs for 95 steps with 1366 atoms 100.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4569.56756238 -4583.65782329 -4583.66213963 Force two-norm initial, final = 13.0162 0.16495 Force max component initial, final = 4.57711 0.0388849 Final line search alpha, max atom move = 1 0.0388849 Iterations, force evaluations = 95 173 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71037 | 0.71037 | 0.71037 | 0.0 | 96.45 Neigh | 0.01111 | 0.01111 | 0.01111 | 0.0 | 1.51 Comm | 0.0092647 | 0.0092647 | 0.0092647 | 0.0 | 1.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005808 | | | 0.79 Nlocal: 1366 ave 1366 max 1366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7873 ave 7873 max 7873 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: 190888 ave 190888 max 190888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190888 Ave neighs/atom = 139.742 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 : 95 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.129 | 5.129 | 5.129 Mbytes Step Temp E_pair E_mol TotEng Press Volume 95 0 -4583.6621 0 -4583.6621 -4329.8879 22853.275 98 0 -4583.7725 0 -4583.7725 -1059.8864 22757.961 Loop time of 0.022912 on 1 procs for 3 steps with 1366 atoms 87.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4583.66213963 -4583.77160126 -4583.77246803 Force two-norm initial, final = 74.645 1.01268 Force max component initial, final = 54.862 0.852876 Final line search alpha, max atom move = 0.000179351 0.000152964 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021871 | 0.021871 | 0.021871 | 0.0 | 95.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 1.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007889 | | | 3.44 Nlocal: 1366 ave 1366 max 1366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7864 ave 7864 max 7864 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: 190840 ave 190840 max 190840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190840 Ave neighs/atom = 139.707 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 7 37 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.28721 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) = 5.267 | 5.267 | 5.267 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4583.7725 0 -4583.7725 -1059.8864 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1366 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: 1366 ave 1366 max 1366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7864 ave 7864 max 7864 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: 190864 ave 190864 max 190864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190864 Ave neighs/atom = 139.725 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) = 5.267 | 5.267 | 5.267 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 -4583.7725 -4583.7725 26.498516 150.24089 5.7164137 -1059.8864 -1059.8864 -36.542555 -3203.0427 59.926091 2.6574866 471.30418 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1366 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: 1366 ave 1366 max 1366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7864 ave 7864 max 7864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 95432 ave 95432 max 95432 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 190864 ave 190864 max 190864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190864 Ave neighs/atom = 139.725 Neighbor list builds = 0 Dangerous builds = 0 1366 -4583.77246817074 eV 2.65748656553098 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00