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 -51.8694 0) to (36.6743 51.8694 5.72757) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.26147 6.95754 5.72757 Created 659 atoms create_atoms CPU = 0.000586987 secs 659 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.26147 6.95754 5.72757 Created 659 atoms create_atoms CPU = 0.000447989 secs 659 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 = 9 26 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 15 atoms, new total = 1303 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 = 9 26 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) = 5.078 | 5.078 | 5.078 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4351.8233 0 -4351.8233 867.37565 19 0 -4367.6639 0 -4367.6639 -2242.6564 Loop time of 0.114213 on 1 procs for 19 steps with 1303 atoms 96.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4351.82326941 -4367.65959661 -4367.66388607 Force two-norm initial, final = 15.9348 0.148823 Force max component initial, final = 2.68675 0.0298496 Final line search alpha, max atom move = 0.771698 0.0230349 Iterations, force evaluations = 19 29 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10785 | 0.10785 | 0.10785 | 0.0 | 94.43 Neigh | 0.0037749 | 0.0037749 | 0.0037749 | 0.0 | 3.31 Comm | 0.00156 | 0.00156 | 0.00156 | 0.0 | 1.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001028 | | | 0.90 Nlocal: 1303 ave 1303 max 1303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7461 ave 7461 max 7461 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: 181624 ave 181624 max 181624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 181624 Ave neighs/atom = 139.389 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 : 19 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.078 | 5.078 | 5.078 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19 0 -4367.6639 0 -4367.6639 -2242.6564 21790.784 22 0 -4367.7182 0 -4367.7182 93.193565 21725.912 Loop time of 0.0255399 on 1 procs for 3 steps with 1303 atoms 117.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4367.66388607 -4367.71796995 -4367.71817801 Force two-norm initial, final = 50.9924 0.156753 Force max component initial, final = 38.1704 0.0284977 Final line search alpha, max atom move = 0.000744044 2.12035e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024439 | 0.024439 | 0.024439 | 0.0 | 95.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 1.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008428 | | | 3.30 Nlocal: 1303 ave 1303 max 1303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7461 ave 7461 max 7461 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: 181644 ave 181644 max 181644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 181644 Ave neighs/atom = 139.404 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 = 9 26 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) = 5.216 | 5.216 | 5.216 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4367.7182 0 -4367.7182 93.193565 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1303 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: 1303 ave 1303 max 1303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7469 ave 7469 max 7469 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: 181712 ave 181712 max 181712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 181712 Ave neighs/atom = 139.457 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) = 5.216 | 5.216 | 5.216 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 -4367.7182 -4367.7182 36.608874 103.73871 5.7207211 93.193565 93.193565 0.52413538 279.77981 -0.72325024 2.5843869 880.78291 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1303 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: 1303 ave 1303 max 1303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7469 ave 7469 max 7469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90856 ave 90856 max 90856 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 181712 ave 181712 max 181712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 181712 Ave neighs/atom = 139.457 Neighbor list builds = 0 Dangerous builds = 0 1303 -4367.71817794811 eV 2.58438692447009 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00