LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.6239511 3.6239511 3.6239511 Created orthogonal box = (0.0000000 -65.636170 0.0000000) to (23.204609 65.636170 5.1250408) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.2256268 5.6027783 5.1250408 Created 658 atoms create_atoms CPU = 0.001 seconds 658 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.2256268 5.6027783 5.1250408 Created 658 atoms create_atoms CPU = 0.001 seconds 658 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 7 38 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 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 1300 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 7 38 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.095 | 5.095 | 5.095 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5411.9284 0 -5411.9284 -1371.2536 594 0 -5497.2743 0 -5497.2743 -19398.076 Loop time of 62.5994 on 1 procs for 594 steps with 1300 atoms 84.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5411.92844903829 -5497.26920751404 -5497.27425407325 Force two-norm initial, final = 23.334414 0.22399883 Force max component initial, final = 7.7995061 0.049925362 Final line search alpha, max atom move = 1.0000000 0.049925362 Iterations, force evaluations = 594 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.446 | 62.446 | 62.446 | 0.0 | 99.76 Neigh | 0.058304 | 0.058304 | 0.058304 | 0.0 | 0.09 Comm | 0.057125 | 0.057125 | 0.057125 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03772 | | | 0.06 Nlocal: 1300.00 ave 1300 max 1300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7308.00 ave 7308 max 7308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 157344.0 ave 157344 max 157344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 157344 Ave neighs/atom = 121.03385 Neighbor list builds = 12 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Setting up cg style minimization ... Unit style : metal Current step : 594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.100 | 5.100 | 5.100 Mbytes Step Temp E_pair E_mol TotEng Press Volume 594 0 -5497.2743 0 -5497.2743 -19398.076 15611.506 615 0 -5506.569 0 -5506.569 30480.471 15135.977 Loop time of 1.35342 on 1 procs for 21 steps with 1300 atoms 85.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5497.27425407325 -5506.56600558021 -5506.56900753316 Force two-norm initial, final = 801.00947 0.77353257 Force max component initial, final = 661.37244 0.089037727 Final line search alpha, max atom move = 0.00011978839 1.0665686e-05 Iterations, force evaluations = 21 22 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3488 | 1.3488 | 1.3488 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0009733 | 0.0009733 | 0.0009733 | 0.0 | 0.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003658 | | | 0.27 Nlocal: 1300.00 ave 1300 max 1300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7380.00 ave 7380 max 7380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 157060.0 ave 157060 max 157060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 157060 Ave neighs/atom = 120.81538 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 7 38 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.239 | 5.239 | 5.239 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5506.569 0 -5506.569 30480.471 Loop time of 1.90001e-06 on 1 procs for 0 steps with 1300 atoms 157.9% 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 | | 1.9e-06 | | |100.00 Nlocal: 1300.00 ave 1300 max 1300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7553.00 ave 7553 max 7553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 162648.0 ave 162648 max 162648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 162648 Ave neighs/atom = 125.11385 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) = 5.239 | 5.239 | 5.239 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 -5506.569 -5506.569 22.965264 131.27234 5.0207177 30480.471 30480.471 -9.3276262 91453.203 -2.4618851 2.3261236 3101.949 Loop time of 2.30002e-06 on 1 procs for 0 steps with 1300 atoms 173.9% 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 | | 2.3e-06 | | |100.00 Nlocal: 1300.00 ave 1300 max 1300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7553.00 ave 7553 max 7553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 81324.0 ave 81324 max 81324 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 162648.0 ave 162648 max 162648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 162648 Ave neighs/atom = 125.11385 Neighbor list builds = 0 Dangerous builds = 0 1300 -5506.56900753316 eV 2.32612355009562 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:04