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 = 3.5181212 3.5181212 3.5181212 Created orthogonal box = (0.0000000 -36.898366 0.0000000) to (45.191084 36.898366 8.6176017) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7515926 5.3670350 5.7450678 Created 1317 atoms using lattice units in orthogonal box = (0.0000000 -36.898366 0.0000000) to (45.191084 36.898366 8.6176017) create_atoms CPU = 0.005 seconds 1317 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7515926 5.3670350 5.7450678 Created 1323 atoms using lattice units in orthogonal box = (0.0000000 -36.898366 0.0000000) to (45.191084 36.898366 8.6176017) create_atoms CPU = 0.003 seconds 1323 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 = 12 19 3 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 13 atoms, new total = 2627 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_832600236922_005#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 = 12 19 3 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) = 6.882 | 6.882 | 6.882 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8803.6832 0 -8803.6832 220592.62 73 0 -11462.804 0 -11462.804 1199.0883 Loop time of 3.0984 on 1 procs for 73 steps with 2627 atoms 92.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8803.68322414735 -11462.795181798 -11462.8042735938 Force two-norm initial, final = 3132.9385 0.30265523 Force max component initial, final = 418.76879 0.059118397 Final line search alpha, max atom move = 1.0000000 0.059118397 Iterations, force evaluations = 73 114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9625 | 2.9625 | 2.9625 | 0.0 | 95.61 Neigh | 0.091574 | 0.091574 | 0.091574 | 0.0 | 2.96 Comm | 0.013295 | 0.013295 | 0.013295 | 0.0 | 0.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03107 | | | 1.00 Nlocal: 2627.00 ave 2627 max 2627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9600.00 ave 9600 max 9600 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: 519718.0 ave 519718 max 519718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 519718 Ave neighs/atom = 197.83708 Neighbor list builds = 3 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 = 12 19 3 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 : 73 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.882 | 6.882 | 6.882 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73 0 -11462.804 0 -11462.804 1199.0883 28739.308 75 0 -11462.854 0 -11462.854 453.94792 28752.964 Loop time of 0.0984994 on 1 procs for 2 steps with 2627 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 = -11462.8042735938 -11462.8437506484 -11462.8537383306 Force two-norm initial, final = 64.920916 15.914561 Force max component initial, final = 64.778563 14.136225 Final line search alpha, max atom move = 5.0756498e-05 0.00071750529 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.096375 | 0.096375 | 0.096375 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00032165 | 0.00032165 | 0.00032165 | 0.0 | 0.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001802 | | | 1.83 Nlocal: 2627.00 ave 2627 max 2627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9591.00 ave 9591 max 9591 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: 520140.0 ave 520140 max 520140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 520140 Ave neighs/atom = 197.99772 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 = 12 19 3 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) = 7.020 | 7.020 | 7.020 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11462.854 0 -11462.854 453.94792 Loop time of 2.1e-06 on 1 procs for 0 steps with 2627 atoms 190.5% 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 | | 2.1e-06 | | |100.00 Nlocal: 2627.00 ave 2627 max 2627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9591.00 ave 9591 max 9591 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: 519980.0 ave 519980 max 519980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 519980 Ave neighs/atom = 197.93681 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 = 12 19 3 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) = 7.020 | 7.020 | 7.020 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 -11462.854 -11462.854 45.169662 73.892927 8.6145562 453.94792 453.94792 311.5321 788.72742 261.58423 2.1867311 1370.5602 Loop time of 2.721e-06 on 1 procs for 0 steps with 2627 atoms 257.3% 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 | | 2.721e-06 | | |100.00 Nlocal: 2627.00 ave 2627 max 2627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9591.00 ave 9591 max 9591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 259990.0 ave 259990 max 259990 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 519980.0 ave 519980 max 519980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 519980 Ave neighs/atom = 197.93681 Neighbor list builds = 0 Dangerous builds = 0 2627 -11462.8537383306 eV 2.18673113284284 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03