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 = 3.6063026 3.6063026 3.6063026 Created orthogonal box = (0.0000000 -62.462993 0.0000000) to (25.500410 62.462993 8.8336012) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.1200984 5.4134594 5.8890675 Created 1198 atoms using lattice units in orthogonal box = (0.0000000 -62.462993 0.0000000) to (25.500410 62.462993 8.8336012) create_atoms CPU = 0.002 seconds 1198 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.1200984 5.4134594 5.8890675 Created 1206 atoms using lattice units in orthogonal box = (0.0000000 -62.462993 0.0000000) to (25.500410 62.462993 8.8336012) create_atoms CPU = 0.002 seconds 1206 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 = 11.97749 ghost atom cutoff = 11.97749 binsize = 5.988745, bins = 5 21 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 11.97749 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 2400 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_147603128437_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 = 11.97749 ghost atom cutoff = 11.97749 binsize = 5.988745, bins = 5 21 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.97749 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) = 14.89 | 14.89 | 14.89 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9430.1355 0 -9430.1355 44123.216 66 0 -10058.058 0 -10058.058 3655.5646 Loop time of 15.3177 on 1 procs for 66 steps with 2400 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9430.13545117473 -10058.0505085737 -10058.0580551506 Force two-norm initial, final = 621.02323 0.34043777 Force max component initial, final = 78.228629 0.030788016 Final line search alpha, max atom move = 1.0000000 0.030788016 Iterations, force evaluations = 66 119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.914 | 14.914 | 14.914 | 0.0 | 97.36 Neigh | 0.30947 | 0.30947 | 0.30947 | 0.0 | 2.02 Comm | 0.057859 | 0.057859 | 0.057859 | 0.0 | 0.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0366 | | | 0.24 Nlocal: 2400.00 ave 2400 max 2400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18358.0 ave 18358 max 18358 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: 1.48564e+06 ave 1.48564e+06 max 1.48564e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1485636 Ave neighs/atom = 619.01500 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 = 11.97749 ghost atom cutoff = 11.97749 binsize = 5.988745, bins = 5 21 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.97749 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 66 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.89 | 14.89 | 14.89 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66 0 -10058.058 0 -10058.058 3655.5646 28140.884 72 0 -10058.621 0 -10058.621 -27.916564 28200.188 Loop time of 1.14263 on 1 procs for 6 steps with 2400 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10058.0580551506 -10058.6210255642 -10058.621136359 Force two-norm initial, final = 230.84237 1.2514004 Force max component initial, final = 228.59003 0.92578806 Final line search alpha, max atom move = 0.00028623792 0.00026499565 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1271 | 1.1271 | 1.1271 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0027948 | 0.0027948 | 0.0027948 | 0.0 | 0.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01275 | | | 1.12 Nlocal: 2400.00 ave 2400 max 2400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18389.0 ave 18389 max 18389 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: 1.48801e+06 ave 1.48801e+06 max 1.48801e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1488012 Ave neighs/atom = 620.00500 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 = 11.97749 ghost atom cutoff = 11.97749 binsize = 5.988745, bins = 5 21 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.97749 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) = 14.40 | 14.40 | 14.40 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10058.621 0 -10058.621 -27.916564 Loop time of 4.183e-06 on 1 procs for 0 steps with 2400 atoms 167.3% 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 | | 4.183e-06 | | |100.00 Nlocal: 2400.00 ave 2400 max 2400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18404.0 ave 18404 max 18404 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: 1.48428e+06 ave 1.48428e+06 max 1.48428e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1484280 Ave neighs/atom = 618.45000 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 = 11.97749 ghost atom cutoff = 11.97749 binsize = 5.988745, bins = 5 21 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.97749 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) = 14.40 | 14.40 | 14.40 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 -10058.621 -10058.621 25.46713 125.5215 8.8217322 -27.916564 -27.916564 5.9455668 -37.167845 -52.527413 2.4251425 1054.8134 Loop time of 4.8e-06 on 1 procs for 0 steps with 2400 atoms 250.0% 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 | | 4.8e-06 | | |100.00 Nlocal: 2400.00 ave 2400 max 2400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18404.0 ave 18404 max 18404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 742140.0 ave 742140 max 742140 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.48428e+06 ave 1.48428e+06 max 1.48428e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1484280 Ave neighs/atom = 618.45000 Neighbor list builds = 0 Dangerous builds = 0 2400 -10058.621136359 eV 2.42514247971929 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:18