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 = 3.1465590 3.1465590 3.1465590 Created orthogonal box = (0.0000000 -41.743822 0.0000000) to (14.758670 41.743822 4.4499064) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.3667890 4.7436161 4.4499064 Created 176 atoms using lattice units in orthogonal box = (0.0000000 -41.743822 0.0000000) to (14.758670 41.743822 4.4499064) create_atoms CPU = 0.001 seconds 176 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.3667890 4.7436161 4.4499064 Created 178 atoms using lattice units in orthogonal box = (0.0000000 -41.743822 0.0000000) to (14.758670 41.743822 4.4499064) create_atoms CPU = 0.000 seconds 178 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 5 26 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 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 354 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_831380044253_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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 5 26 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.431 | 4.431 | 4.431 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2054.8403 0 -2054.8403 243383.88 70 0 -2395.7594 0 -2395.7594 26929.154 Loop time of 1.40539 on 1 procs for 70 steps with 354 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 = -2054.84034195803 -2395.75701674107 -2395.75937868092 Force two-norm initial, final = 472.82039 0.30050583 Force max component initial, final = 168.94162 0.085334524 Final line search alpha, max atom move = 0.90470243 0.077202351 Iterations, force evaluations = 70 132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3985 | 1.3985 | 1.3985 | 0.0 | 99.51 Neigh | 0.0018012 | 0.0018012 | 0.0018012 | 0.0 | 0.13 Comm | 0.0026937 | 0.0026937 | 0.0026937 | 0.0 | 0.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002373 | | | 0.17 Nlocal: 354.000 ave 354 max 354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2318.00 ave 2318 max 2318 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: 22704.0 ave 22704 max 22704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22704 Ave neighs/atom = 64.135593 Neighbor list builds = 1 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 5 26 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 70 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.431 | 4.431 | 4.431 Mbytes Step Temp E_pair E_mol TotEng Press Volume 70 0 -2395.7594 0 -2395.7594 26929.154 5483.0259 84 0 -2396.9074 0 -2396.9074 -38.342214 5538.1075 Loop time of 0.172362 on 1 procs for 14 steps with 354 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 = -2395.75937868092 -2396.90543111503 -2396.90735576586 Force two-norm initial, final = 194.75879 0.85265241 Force max component initial, final = 183.06773 0.22364671 Final line search alpha, max atom move = 0.00021018524 4.7007237e-05 Iterations, force evaluations = 14 15 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16894 | 0.16894 | 0.16894 | 0.0 | 98.01 Neigh | 0.0017374 | 0.0017374 | 0.0017374 | 0.0 | 1.01 Comm | 0.0003459 | 0.0003459 | 0.0003459 | 0.0 | 0.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001343 | | | 0.78 Nlocal: 354.000 ave 354 max 354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2315.00 ave 2315 max 2315 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: 22668.0 ave 22668 max 22668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22668 Ave neighs/atom = 64.033898 Neighbor list builds = 1 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 5 27 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.570 | 4.570 | 4.570 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2396.9074 0 -2396.9074 -38.342214 Loop time of 1.737e-06 on 1 procs for 0 steps with 354 atoms 115.1% 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 | | 1.737e-06 | | |100.00 Nlocal: 354.000 ave 354 max 354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2315.00 ave 2315 max 2315 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: 22668.0 ave 22668 max 22668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22668 Ave neighs/atom = 64.033898 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 5 27 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.570 | 4.570 | 4.570 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 -2396.9074 -2396.9074 14.739709 84.619247 4.4402081 -38.342214 -38.342214 -64.617949 -64.003471 13.59478 2.4629404 336.54406 Loop time of 1.43e-06 on 1 procs for 0 steps with 354 atoms 139.9% 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 | | 1.43e-06 | | |100.00 Nlocal: 354.000 ave 354 max 354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2315.00 ave 2315 max 2315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 11334.0 ave 11334 max 11334 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 22668.0 ave 22668 max 22668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22668 Ave neighs/atom = 64.033898 Neighbor list builds = 0 Dangerous builds = 0 354 -2396.90735576586 eV 2.46294039131346 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02