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 = 3.6133156 3.6133156 3.6133156 Created orthogonal box = (0.0000000 -51.100000 0.0000000) to (25.550000 51.100000 3.6133156) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.0880000 4.0880000 3.6133156 Created 400 atoms using lattice units in orthogonal box = (0.0000000 -51.100000 0.0000000) to (25.550000 51.100000 3.6133156) create_atoms CPU = 0.002 seconds 400 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.0880000 4.0880000 3.6133156 Created 402 atoms using lattice units in orthogonal box = (0.0000000 -51.100000 0.0000000) to (25.550000 51.100000 3.6133156) create_atoms CPU = 0.001 seconds 402 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 8 31 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 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 2 atoms, new total = 800 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_486450342170_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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 8 31 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.944 | 4.944 | 4.944 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2495.4342 0 -2495.4342 83155.273 55 0 -2822.3381 0 -2822.3381 5882.6839 Loop time of 7.03728 on 1 procs for 55 steps with 800 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2495.43418765677 -2822.33529095612 -2822.33806433458 Force two-norm initial, final = 474.72569 0.16377152 Force max component initial, final = 136.07261 0.020220224 Final line search alpha, max atom move = 1.0000000 0.020220224 Iterations, force evaluations = 55 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0122 | 7.0122 | 7.0122 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013986 | 0.013986 | 0.013986 | 0.0 | 0.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0111 | | | 0.16 Nlocal: 800.000 ave 800 max 800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6135.00 ave 6135 max 6135 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: 105840.0 ave 105840 max 105840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105840 Ave neighs/atom = 132.30000 Neighbor list builds = 0 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 8 31 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 55 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.944 | 4.944 | 4.944 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55 0 -2822.3381 0 -2822.3381 5882.6839 9435.1259 59 0 -2822.4176 0 -2822.4176 233.95906 9472.6722 Loop time of 0.508808 on 1 procs for 4 steps with 800 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2822.33806433458 -2822.41724385795 -2822.41762988267 Force two-norm initial, final = 60.440398 2.5314105 Force max component initial, final = 37.761354 1.7787777 Final line search alpha, max atom move = 0.00051226896 0.00091121258 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50447 | 0.50447 | 0.50447 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00095465 | 0.00095465 | 0.00095465 | 0.0 | 0.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003388 | | | 0.67 Nlocal: 800.000 ave 800 max 800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6120.00 ave 6120 max 6120 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: 102624.0 ave 102624 max 102624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 102624 Ave neighs/atom = 128.28000 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 8 31 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.082 | 5.082 | 5.082 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2822.4176 0 -2822.4176 233.95906 Loop time of 6.164e-06 on 1 procs for 0 steps with 800 atoms 210.9% 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 | | 6.164e-06 | | |100.00 Nlocal: 800.000 ave 800 max 800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6120.00 ave 6120 max 6120 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: 102216.0 ave 102216 max 102216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 102216 Ave neighs/atom = 127.77000 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 8 31 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.082 | 5.082 | 5.082 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 -2822.4176 -2822.4176 25.60296 102.42803 3.612131 233.95906 233.95906 278.30829 301.52787 122.04103 2.36101 200.75974 Loop time of 6.896e-06 on 1 procs for 0 steps with 800 atoms 275.5% 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 | | 6.896e-06 | | |100.00 Nlocal: 800.000 ave 800 max 800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6120.00 ave 6120 max 6120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51108.0 ave 51108 max 51108 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 102216.0 ave 102216 max 102216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 102216 Ave neighs/atom = 127.77000 Neighbor list builds = 0 Dangerous builds = 0 800 -2822.41762988267 eV 2.36100998111594 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:08