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 = 3.6131481 3.6131481 3.6131481 Created orthogonal box = (0.0000000 -43.657835 0.0000000) to (53.469709 43.657835 8.8503693) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.1272324 5.3824728 5.9002462 Created 1752 atoms using lattice units in orthogonal box = (0.0000000 -43.657835 0.0000000) to (53.469709 43.657835 8.8503693) create_atoms CPU = 0.002 seconds 1752 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.1272324 5.3824728 5.9002462 Created 1758 atoms using lattice units in orthogonal box = (0.0000000 -43.657835 0.0000000) to (53.469709 43.657835 8.8503693) create_atoms CPU = 0.002 seconds 1758 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 = 10.45965 ghost atom cutoff = 10.45965 binsize = 5.229825, bins = 11 17 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 10.45965 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 18 atoms, new total = 3492 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_173787283511_004#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 = 10.45965 ghost atom cutoff = 10.45965 binsize = 5.229825, bins = 11 17 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.45965 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) = 14.18 | 14.18 | 14.18 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11170.002 0 -11170.002 38711.534 68 0 -12140.33 0 -12140.33 -663.90353 Loop time of 5.86725 on 1 procs for 68 steps with 3492 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11170.002258725 -12140.319816395 -12140.3301593293 Force two-norm initial, final = 787.64321 0.40219109 Force max component initial, final = 133.34499 0.038129802 Final line search alpha, max atom move = 1.0000000 0.038129802 Iterations, force evaluations = 68 118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6754 | 5.6754 | 5.6754 | 0.0 | 96.73 Neigh | 0.14483 | 0.14483 | 0.14483 | 0.0 | 2.47 Comm | 0.025496 | 0.025496 | 0.025496 | 0.0 | 0.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02154 | | | 0.37 Nlocal: 3492.00 ave 3492 max 3492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16750.0 ave 16750 max 16750 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: 1.34623e+06 ave 1.34623e+06 max 1.34623e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1346232 Ave neighs/atom = 385.51890 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 = 10.45965 ghost atom cutoff = 10.45965 binsize = 5.229825, bins = 11 17 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.45965 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 68 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.18 | 14.18 | 14.18 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68 0 -12140.33 0 -12140.33 -663.90353 41320.104 70 0 -12140.407 0 -12140.407 -171.43701 41304.505 Loop time of 0.204764 on 1 procs for 2 steps with 3492 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 = -12140.3301593293 -12140.40144061 -12140.4065272509 Force two-norm initial, final = 89.348044 10.088632 Force max component initial, final = 64.405268 8.8029421 Final line search alpha, max atom move = 3.8277589e-05 0.00033695540 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20139 | 0.20139 | 0.20139 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00057879 | 0.00057879 | 0.00057879 | 0.0 | 0.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002792 | | | 1.36 Nlocal: 3492.00 ave 3492 max 3492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16571.0 ave 16571 max 16571 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: 1.34198e+06 ave 1.34198e+06 max 1.34198e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1341984 Ave neighs/atom = 384.30241 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 = 10.45965 ghost atom cutoff = 10.45965 binsize = 5.229825, bins = 11 17 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.45965 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) = 13.69 | 13.69 | 13.69 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12140.407 0 -12140.407 -171.43701 Loop time of 2.575e-06 on 1 procs for 0 steps with 3492 atoms 155.3% 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 | | 2.575e-06 | | |100.00 Nlocal: 3492.00 ave 3492 max 3492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16598.0 ave 16598 max 16598 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: 1.34258e+06 ave 1.34258e+06 max 1.34258e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1342584 Ave neighs/atom = 384.47423 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 = 10.45965 ghost atom cutoff = 10.45965 binsize = 5.229825, bins = 11 17 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.45965 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) = 13.69 | 13.69 | 13.69 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 -12140.407 -12140.407 53.414546 87.273396 8.8604546 -171.43701 -171.43701 -341.10847 -189.67022 16.467651 2.34111 1400.619 Loop time of 2.696e-06 on 1 procs for 0 steps with 3492 atoms 296.7% 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 | | 2.696e-06 | | |100.00 Nlocal: 3492.00 ave 3492 max 3492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16598.0 ave 16598 max 16598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 671292.0 ave 671292 max 671292 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.34258e+06 ave 1.34258e+06 max 1.34258e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1342584 Ave neighs/atom = 384.47423 Neighbor list builds = 0 Dangerous builds = 0 3492 -12140.4065272509 eV 2.34110999099971 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07