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 = 3.63909 3.63909 3.63909 Created orthogonal box = (0 -36.3945 0) to (5.14644 36.3945 5.14644) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.14644 3.63909 5.14644 Created 84 atoms create_atoms CPU = 0.000156879 secs 84 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.14644 3.63909 5.14644 Created 84 atoms create_atoms CPU = 2.71797e-05 secs 84 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 2 16 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 9.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 160 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 2 16 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 4.486 | 4.486 | 4.486 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -525.29821 0 -525.29821 -143.15612 1 0 -525.29846 0 -525.29846 -142.96662 Loop time of 0.00439501 on 1 procs for 1 steps with 160 atoms 227.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.298213611 -525.298213611 -525.298459964 Force two-norm initial, final = 0.074139 0.0264361 Force max component initial, final = 0.0261863 0.00929759 Final line search alpha, max atom move = 1 0.00929759 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0042632 | 0.0042632 | 0.0042632 | 0.0 | 97.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 2.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.196e-05 | | | 0.95 Nlocal: 160 ave 160 max 160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4465 ave 4465 max 4465 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: 51200 ave 51200 max 51200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51200 Ave neighs/atom = 320 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 : 1 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1 0 -525.29846 0 -525.29846 -142.96662 1927.8802 2 0 -525.29847 0 -525.29847 -18.771343 1927.715 Loop time of 0.00447011 on 1 procs for 1 steps with 160 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -525.298459964 -525.298459964 -525.298466578 Force two-norm initial, final = 0.219237 0.0269778 Force max component initial, final = 0.153893 0.00928004 Final line search alpha, max atom move = 0.00649802 6.03019e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0041947 | 0.0041947 | 0.0041947 | 0.0 | 93.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 1.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002005 | | | 4.49 Nlocal: 160 ave 160 max 160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4465 ave 4465 max 4465 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: 51200 ave 51200 max 51200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51200 Ave neighs/atom = 320 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 2 16 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 4.624 | 4.624 | 4.624 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -525.29847 0 -525.29847 -18.771343 Loop time of 1.90735e-06 on 1 procs for 0 steps with 160 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 | | 1.907e-06 | | |100.00 Nlocal: 160 ave 160 max 160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4465 ave 4465 max 4465 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: 51200 ave 51200 max 51200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51200 Ave neighs/atom = 320 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) = 4.624 | 4.624 | 4.624 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 -525.29847 -525.29847 5.1462229 72.78898 5.1462229 -18.771343 -18.771343 3.307628 -62.929286 3.307628 2.573064 0.0002146112 Loop time of 9.53674e-07 on 1 procs for 0 steps with 160 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: 160 ave 160 max 160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4465 ave 4465 max 4465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25600 ave 25600 max 25600 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 51200 ave 51200 max 51200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51200 Ave neighs/atom = 320 Neighbor list builds = 0 Dangerous builds = 0 160 -525.298466578387 eV 2.57306401107867 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00