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 = 3.4301372 3.4301372 3.4301372 Created orthogonal box = (0.0000000 -60.591733 0.0000000) to (34.980673 60.591733 5.9411719) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.3816420 5.4374118 5.9411719 Created 1250 atoms using lattice units in orthogonal box = (0.0000000 -60.591733 0.0000000) to (34.980673 60.591733 5.9411719) create_atoms CPU = 0.008 seconds 1250 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.3816420 5.4374118 5.9411719 Created 1250 atoms using lattice units in orthogonal box = (0.0000000 -60.591733 0.0000000) to (34.980673 60.591733 5.9411719) create_atoms CPU = 0.008 seconds 1250 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 ghost atom cutoff = 8 binsize = 4, bins = 9 31 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 36 atoms, new total = 2464 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_044341472608_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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 9 31 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 6.551 | 6.551 | 6.551 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9778.4061 0 -9778.4061 -567.30572 57 0 -9821.0382 0 -9821.0382 564.56353 Loop time of 5.43625 on 1 procs for 57 steps with 2464 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 = -9778.40611514906 -9821.02896532149 -9821.03823115685 Force two-norm initial, final = 37.183595 0.33787191 Force max component initial, final = 6.8650755 0.073433102 Final line search alpha, max atom move = 0.93477251 0.068643245 Iterations, force evaluations = 57 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3803 | 5.3803 | 5.3803 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030068 | 0.030068 | 0.030068 | 0.0 | 0.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02589 | | | 0.48 Nlocal: 2464.00 ave 2464 max 2464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12316.0 ave 12316 max 12316 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: 488444.0 ave 488444 max 488444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 488444 Ave neighs/atom = 198.23214 Neighbor list builds = 0 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 9 31 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 57 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.552 | 6.552 | 6.552 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57 0 -9821.0382 0 -9821.0382 564.56353 25185.099 58 0 -9821.0386 0 -9821.0386 828.27879 25183.561 Loop time of 0.158746 on 1 procs for 1 steps with 2464 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 = -9821.03823115686 -9821.03823115686 -9821.03864118562 Force two-norm initial, final = 8.6339219 3.2491950 Force max component initial, final = 8.2118281 3.0794360 Final line search alpha, max atom move = 0.00012177556 0.00037500006 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15569 | 0.15569 | 0.15569 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0007949 | 0.0007949 | 0.0007949 | 0.0 | 0.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002259 | | | 1.42 Nlocal: 2464.00 ave 2464 max 2464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12397.0 ave 12397 max 12397 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: 489914.0 ave 489914 max 489914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 489914 Ave neighs/atom = 198.82873 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 ghost atom cutoff = 8 binsize = 4, bins = 9 31 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 6.690 | 6.690 | 6.690 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9821.0386 0 -9821.0386 828.27879 Loop time of 6.465e-06 on 1 procs for 0 steps with 2464 atoms 201.1% 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 | | 6.465e-06 | | |100.00 Nlocal: 2464.00 ave 2464 max 2464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12397.0 ave 12397 max 12397 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: 489924.0 ave 489924 max 489924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 489924 Ave neighs/atom = 198.83279 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 ghost atom cutoff = 8 binsize = 4, bins = 9 31 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 6.690 | 6.690 | 6.690 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 -9821.0386 -9821.0386 34.977522 121.18347 5.9413443 828.27879 828.27879 62.366273 2226.5509 195.9192 2.2699072 1322.7707 Loop time of 6.706e-06 on 1 procs for 0 steps with 2464 atoms 313.2% 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 | | 6.706e-06 | | |100.00 Nlocal: 2464.00 ave 2464 max 2464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12397.0 ave 12397 max 12397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 244962.0 ave 244962 max 244962 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 489924.0 ave 489924 max 489924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 489924 Ave neighs/atom = 198.83279 Neighbor list builds = 0 Dangerous builds = 0 2464 -9821.03864118562 eV 2.26990716073145 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06