LAMMPS (24 Jan 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 = 2.88265 2.88265 2.88265 Created orthogonal box = (0 -37.6984 0) to (17.7698 37.6984 4.07668) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.74102 4.62928 4.07668 Created 229 atoms create_atoms CPU = 0.00048399 secs 229 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.74102 4.62928 4.07668 Created 229 atoms create_atoms CPU = 0.000269175 secs 229 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.32953, bins = 5 18 1 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 8.65905 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 452 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.32953, bins = 5 18 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65905 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) = 4.904 | 4.904 | 4.904 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1708.9572 0 -1708.9572 14966.546 39 0 -1740.3227 0 -1740.3227 -4273.3745 Loop time of 0.26489 on 1 procs for 39 steps with 452 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1708.95723431 -1740.32106374 -1740.32273776 Force two-norm initial, final = 45.7693 0.174077 Force max component initial, final = 12.6419 0.0366994 Final line search alpha, max atom move = 1 0.0366994 Iterations, force evaluations = 39 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25624 | 0.25624 | 0.25624 | 0.0 | 96.73 Neigh | 0.00337 | 0.00337 | 0.00337 | 0.0 | 1.27 Comm | 0.003572 | 0.003572 | 0.003572 | 0.0 | 1.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001709 | | | 0.65 Nlocal: 452 ave 452 max 452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5589 ave 5589 max 5589 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: 110066 ave 110066 max 110066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110066 Ave neighs/atom = 243.509 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 39 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.904 | 4.904 | 4.904 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39 0 -1740.3227 0 -1740.3227 -4273.3745 5461.9022 42 0 -1740.3416 0 -1740.3416 -761.84436 5450.3115 Loop time of 0.01647 on 1 procs for 3 steps with 452 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1740.32273776 -1740.3407623 -1740.34159394 Force two-norm initial, final = 19.655 1.0588 Force max component initial, final = 16.6253 0.992014 Final line search alpha, max atom move = 0.000245511 0.000243551 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015775 | 0.015775 | 0.015775 | 0.0 | 95.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 1.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004961 | | | 3.01 Nlocal: 452 ave 452 max 452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5565 ave 5565 max 5565 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: 107594 ave 107594 max 107594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107594 Ave neighs/atom = 238.04 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.32953, bins = 5 18 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65905 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) = 5.042 | 5.042 | 5.042 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1740.3416 0 -1740.3416 -761.84436 Loop time of 1.19209e-06 on 1 procs for 0 steps with 452 atoms 167.8% 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: 452 ave 452 max 452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5565 ave 5565 max 5565 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: 108278 ave 108278 max 108278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108278 Ave neighs/atom = 239.553 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) = 5.042 | 5.042 | 5.042 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 -1740.3416 -1740.3416 17.731729 75.396852 4.0767776 -761.84436 -761.84436 -290.98753 -1904.8398 -89.70573 2.3140557 531.6048 Loop time of 1.90735e-06 on 1 procs for 0 steps with 452 atoms 209.7% 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: 452 ave 452 max 452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5565 ave 5565 max 5565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54139 ave 54139 max 54139 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 108278 ave 108278 max 108278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108278 Ave neighs/atom = 239.553 Neighbor list builds = 0 Dangerous builds = 0 452 -1740.3415939365 eV 2.31405568654978 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00