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 = 3.6110986 3.6110986 3.6110986 Created orthogonal box = (0.0000000 -65.399777 0.0000000) to (23.122313 65.399777 5.1068646) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.2035473 5.5829078 5.1068646 Created 656 atoms using lattice units in orthogonal box = (0.0000000 -65.399777 0.0000000) to (23.122313 65.399777 5.1068646) create_atoms CPU = 0.002 seconds 656 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.2035473 5.5829078 5.1068646 Created 658 atoms using lattice units in orthogonal box = (0.0000000 -65.399777 0.0000000) to (23.122313 65.399777 5.1068646) create_atoms CPU = 0.002 seconds 658 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 8 44 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 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 1310 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_179158257180_001#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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 8 44 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 5.061 | 5.061 | 5.061 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5169.601 0 -5169.601 50725.589 436 0 -5558.8992 0 -5558.8992 2350.1716 Loop time of 41.9767 on 1 procs for 436 steps with 1310 atoms 95.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5169.60103096259 -5558.89384717698 -5558.89920366428 Force two-norm initial, final = 615.95199 0.22864055 Force max component initial, final = 141.27811 0.054702567 Final line search alpha, max atom move = 1.0000000 0.054702567 Iterations, force evaluations = 436 845 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.766 | 41.766 | 41.766 | 0.0 | 99.50 Neigh | 0.086214 | 0.086214 | 0.086214 | 0.0 | 0.21 Comm | 0.063704 | 0.063704 | 0.063704 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.06098 | | | 0.15 Nlocal: 1310.00 ave 1310 max 1310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5950.00 ave 5950 max 5950 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: 92918.0 ave 92918 max 92918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92918 Ave neighs/atom = 70.929771 Neighbor list builds = 11 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 8 44 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.682 | 4.682 | 4.682 Mbytes Step Temp E_pair E_mol TotEng Press Volume 436 0 -5558.8992 0 -5558.8992 2350.1716 15445.141 462 0 -5565.6381 0 -5565.6381 -1.4875056 15455.141 Loop time of 1.2568 on 1 procs for 26 steps with 1310 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 = -5558.89920366427 -5565.6361555168 -5565.63807720433 Force two-norm initial, final = 437.03399 1.5572658 Force max component initial, final = 371.93644 0.28503380 Final line search alpha, max atom move = 0.00017372951 4.9518783e-05 Iterations, force evaluations = 26 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2237 | 1.2237 | 1.2237 | 0.0 | 97.37 Neigh | 0.022968 | 0.022968 | 0.022968 | 0.0 | 1.83 Comm | 0.0019383 | 0.0019383 | 0.0019383 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008184 | | | 0.65 Nlocal: 1310.00 ave 1310 max 1310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6101.00 ave 6101 max 6101 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: 91980.0 ave 91980 max 91980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91980 Ave neighs/atom = 70.213740 Neighbor list builds = 3 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 8 45 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.820 | 4.820 | 4.820 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5565.6381 0 -5565.6381 -1.4875056 Loop time of 2.669e-06 on 1 procs for 0 steps with 1310 atoms 149.9% 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 | | 2.669e-06 | | |100.00 Nlocal: 1310.00 ave 1310 max 1310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6101.00 ave 6101 max 6101 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: 91952.0 ave 91952 max 91952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91952 Ave neighs/atom = 70.192366 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 8 45 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.820 | 4.820 | 4.820 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 -5565.6381 -5565.6381 22.915827 134.12758 5.0282788 -1.4875056 -1.4875056 11.290612 -30.300206 14.547077 2.3635515 2026.1426 Loop time of 2.471e-06 on 1 procs for 0 steps with 1310 atoms 202.3% 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 | | 2.471e-06 | | |100.00 Nlocal: 1310.00 ave 1310 max 1310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6101.00 ave 6101 max 6101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45976.0 ave 45976 max 45976 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 91952.0 ave 91952 max 91952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91952 Ave neighs/atom = 70.192366 Neighbor list builds = 0 Dangerous builds = 0 1310 -5565.63807720432 eV 2.36355149830562 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:43