LAMMPS (30 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.5600001 3.5600001 3.5600001 Created orthogonal box = (0.0000000 -53.758383 0.0000000) to (38.010400 53.758383 5.0346005) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.0016421 6.1299360 5.0346005 Created 915 atoms using lattice units in orthogonal box = (0.0000000 -53.758383 0.0000000) to (38.010400 53.758383 5.0346005) create_atoms CPU = 0.002 seconds 915 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.0016421 6.1299360 5.0346005 Created 915 atoms using lattice units in orthogonal box = (0.0000000 -53.758383 0.0000000) to (38.010400 53.758383 5.0346005) create_atoms CPU = 0.002 seconds 915 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 28 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 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 1806 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_657255834688_000#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 28 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.975 | 5.975 | 5.975 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7867.2423 0 -7867.2423 -2522.9747 84 0 -7926.8947 0 -7926.8947 -3073.7206 Loop time of 2.32662 on 1 procs for 84 steps with 1806 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7867.24225603207 -7926.88789175231 -7926.89470984538 Force two-norm initial, final = 40.229679 0.40106970 Force max component initial, final = 9.5342753 0.10439401 Final line search alpha, max atom move = 1.0000000 0.10439401 Iterations, force evaluations = 84 150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2668 | 2.2668 | 2.2668 | 0.0 | 97.43 Neigh | 0.034038 | 0.034038 | 0.034038 | 0.0 | 1.46 Comm | 0.013618 | 0.013618 | 0.013618 | 0.0 | 0.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01219 | | | 0.52 Nlocal: 1806.00 ave 1806 max 1806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9850.00 ave 9850 max 9850 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: 315914.0 ave 315914 max 315914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315914 Ave neighs/atom = 174.92470 Neighbor list builds = 2 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 28 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 84 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.975 | 5.975 | 5.975 Mbytes Step Temp E_pair E_mol TotEng Press Volume 84 0 -7926.8947 0 -7926.8947 -3073.7206 20575.18 88 0 -7927.0659 0 -7927.0659 -2727.7852 20567.869 Loop time of 0.0925645 on 1 procs for 4 steps with 1806 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 = -7926.89470984537 -7927.06465499615 -7927.06589077394 Force two-norm initial, final = 77.469662 0.71209698 Force max component initial, final = 59.460571 0.37625888 Final line search alpha, max atom move = 0.00020520921 7.7211786e-05 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.090218 | 0.090218 | 0.090218 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00043724 | 0.00043724 | 0.00043724 | 0.0 | 0.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00191 | | | 2.06 Nlocal: 1806.00 ave 1806 max 1806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9818.00 ave 9818 max 9818 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: 315716.0 ave 315716 max 315716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315716 Ave neighs/atom = 174.81506 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 28 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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 bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.113 | 6.113 | 6.113 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7927.0659 0 -7927.0659 -2727.7852 Loop time of 1.547e-06 on 1 procs for 0 steps with 1806 atoms 193.9% 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 | | 1.547e-06 | | |100.00 Nlocal: 1806.00 ave 1806 max 1806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9810.00 ave 9810 max 9810 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: 315564.0 ave 315564 max 315564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315564 Ave neighs/atom = 174.73090 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 28 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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 bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.113 | 6.113 | 6.113 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 -7927.0659 -7927.0659 38.120795 107.51677 5.0182368 -2727.7852 -2727.7852 -27.253457 -8126.888 -29.214197 2.3593203 780.63336 Loop time of 1.952e-06 on 1 procs for 0 steps with 1806 atoms 204.9% 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 | | 1.952e-06 | | |100.00 Nlocal: 1806.00 ave 1806 max 1806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9810.00 ave 9810 max 9810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157782.0 ave 157782 max 157782 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315564.0 ave 315564 max 315564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315564 Ave neighs/atom = 174.73090 Neighbor list builds = 0 Dangerous builds = 0 1806 -7927.06589077394 eV 2.35932026789981 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02