LAMMPS (23 Jun 2022) 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 = 4.0860001 4.0860001 4.0860001 Created orthogonal box = (0 -49.371327 0) to (60.467279 49.371327 10.008615) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7982323 6.0868759 6.6724102 Created 1750 atoms using lattice units in orthogonal box = (0 -49.371327 0) to (60.467279 49.371327 10.008615) create_atoms CPU = 0.001 seconds 1750 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7982323 6.0868759 6.6724102 Created 1756 atoms using lattice units in orthogonal box = (0 -49.371327 0) to (60.467279 49.371327 10.008615) create_atoms CPU = 0.001 seconds 1756 atoms in group lower Displacing atoms ... System init for delete_atoms ... Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.0043077 ghost atom cutoff = 7.0043077 binsize = 3.5021538, bins = 18 29 3 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 7.0043076614 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 26 atoms, new total = 3480 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_212700056563_005#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:187) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.0043077 ghost atom cutoff = 7.0043077 binsize = 3.5021538, bins = 18 29 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.0043076614 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) = 5.68 | 5.68 | 5.68 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9772.8853 0 -9772.8853 9590.4676 109 0 -10282.369 0 -10282.369 1210.1689 Loop time of 1.05101 on 1 procs for 109 steps with 3480 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9772.88534391242 -10282.3605514724 -10282.3688827193 Force two-norm initial, final = 209.25753 0.2476377 Force max component initial, final = 32.195165 0.032914949 Final line search alpha, max atom move = 1 0.032914949 Iterations, force evaluations = 109 177 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98831 | 0.98831 | 0.98831 | 0.0 | 94.03 Neigh | 0.047706 | 0.047706 | 0.047706 | 0.0 | 4.54 Comm | 0.0059222 | 0.0059222 | 0.0059222 | 0.0 | 0.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00907 | | | 0.86 Nlocal: 3480 ave 3480 max 3480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8201 ave 8201 max 8201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272258 ave 272258 max 272258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272258 Ave neighs/atom = 78.235057 Neighbor list builds = 5 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:187) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.0043077 ghost atom cutoff = 7.0043077 binsize = 3.5021538, bins = 18 29 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.0043076614 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.677 | 5.677 | 5.677 Mbytes Step Temp E_pair E_mol TotEng Press Volume 109 0 -10282.369 0 -10282.369 1210.1689 59758.436 112 0 -10282.414 0 -10282.414 3.1662609 59823.103 Loop time of 0.0370738 on 1 procs for 3 steps with 3480 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 = -10282.3688827193 -10282.4136300746 -10282.4136869225 Force two-norm initial, final = 86.013307 0.33403092 Force max component initial, final = 74.342266 0.17332275 Final line search alpha, max atom move = 0.00084627613 0.0001466789 Iterations, force evaluations = 3 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035811 | 0.035811 | 0.035811 | 0.0 | 96.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00019779 | 0.00019779 | 0.00019779 | 0.0 | 0.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001065 | | | 2.87 Nlocal: 3480 ave 3480 max 3480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7997 ave 7997 max 7997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 271536 ave 271536 max 271536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 271536 Ave neighs/atom = 78.027586 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.0043077 ghost atom cutoff = 7.0043077 binsize = 3.5021538, bins = 18 29 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.0043076614 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) = 5.929 | 5.929 | 5.929 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10282.414 0 -10282.414 3.1662609 Loop time of 6.92e-07 on 1 procs for 0 steps with 3480 atoms 144.5% 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 | | 6.92e-07 | | |100.00 Nlocal: 3480 ave 3480 max 3480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7988 ave 7988 max 7988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 271478 ave 271478 max 271478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 271478 Ave neighs/atom = 78.01092 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.0043077 ghost atom cutoff = 7.0043077 binsize = 3.5021538, bins = 18 29 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.0043076614 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) = 5.929 | 5.929 | 5.929 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 -10282.414 -10282.414 60.467996 98.721584 10.021466 3.1662609 3.1662609 1.8085441 3.0423657 4.6478728 2.7185588 1931.0932 Loop time of 5.21e-07 on 1 procs for 0 steps with 3480 atoms 191.9% 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 | | 5.21e-07 | | |100.00 Nlocal: 3480 ave 3480 max 3480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7988 ave 7988 max 7988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135739 ave 135739 max 135739 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 271478 ave 271478 max 271478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 271478 Ave neighs/atom = 78.01092 Neighbor list builds = 0 Dangerous builds = 0 3480 -10282.4136869225 eV 2.71855877329522 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01