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 -48.995589 0.0000000) to (34.642688 48.995589 4.8509466) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.4341471 4.3228375 4.8509466 Created 823 atoms using lattice units in orthogonal box = (0.0000000 -48.995589 0.0000000) to (34.642688 48.995589 4.8509466) create_atoms CPU = 0.002 seconds 823 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.4341471 4.3228375 4.8509466 Created 823 atoms using lattice units in orthogonal box = (0.0000000 -48.995589 0.0000000) to (34.642688 48.995589 4.8509466) create_atoms CPU = 0.001 seconds 823 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 25 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 31 atoms, new total = 1615 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 25 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) = 5.963 | 5.963 | 5.963 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6370.3237 0 -6370.3237 10488.783 111 0 -6435.1635 0 -6435.1635 13436.876 Loop time of 3.32673 on 1 procs for 111 steps with 1615 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 = -6370.3237073528 -6435.15726282614 -6435.16347304973 Force two-norm initial, final = 58.649811 0.26858326 Force max component initial, final = 9.3925206 0.060438573 Final line search alpha, max atom move = 0.93606148 0.056574220 Iterations, force evaluations = 111 200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2493 | 3.2493 | 3.2493 | 0.0 | 97.67 Neigh | 0.039259 | 0.039259 | 0.039259 | 0.0 | 1.18 Comm | 0.02133 | 0.02133 | 0.02133 | 0.0 | 0.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01684 | | | 0.51 Nlocal: 1615.00 ave 1615 max 1615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10682.0 ave 10682 max 10682 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: 322052.0 ave 322052 max 322052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322052 Ave neighs/atom = 199.41300 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 9 25 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 : 111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.962 | 5.962 | 5.962 Mbytes Step Temp E_pair E_mol TotEng Press Volume 111 0 -6435.1635 0 -6435.1635 13436.876 16467.401 113 0 -6435.2437 0 -6435.2437 5861.1323 16496.175 Loop time of 0.082315 on 1 procs for 2 steps with 1615 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 = -6435.16347304974 -6435.24300732883 -6435.24370894589 Force two-norm initial, final = 127.62737 0.31685398 Force max component initial, final = 98.707177 0.066680241 Final line search alpha, max atom move = 0.00016385170 1.0925671e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.080145 | 0.080145 | 0.080145 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00043018 | 0.00043018 | 0.00043018 | 0.0 | 0.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00174 | | | 2.11 Nlocal: 1615.00 ave 1615 max 1615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10678.0 ave 10678 max 10678 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: 321752.0 ave 321752 max 321752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321752 Ave neighs/atom = 199.22724 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 25 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) = 6.100 | 6.100 | 6.100 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6435.2437 0 -6435.2437 5861.1323 Loop time of 2.11e-06 on 1 procs for 0 steps with 1615 atoms 142.2% 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 | | 2.11e-06 | | |100.00 Nlocal: 1615.00 ave 1615 max 1615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10678.0 ave 10678 max 10678 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: 321568.0 ave 321568 max 321568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321568 Ave neighs/atom = 199.11331 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 25 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) = 6.100 | 6.100 | 6.100 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 -6435.2437 -6435.2437 34.680073 97.991178 4.8541844 5861.1323 5861.1323 0.22254292 17582.487 0.68751833 2.2601829 956.55737 Loop time of 2.251e-06 on 1 procs for 0 steps with 1615 atoms 266.5% 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 | | 2.251e-06 | | |100.00 Nlocal: 1615.00 ave 1615 max 1615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10678.0 ave 10678 max 10678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160784.0 ave 160784 max 160784 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 321568.0 ave 321568 max 321568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321568 Ave neighs/atom = 199.11331 Neighbor list builds = 0 Dangerous builds = 0 1615 -6435.24370894589 eV 2.26018293468058 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03