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 = 2.4599767 2.4599767 2.4599767 Created orthogonal box = (0.0000000 -45.359729 0.0000000) to (22.679864 45.359729 2.4599767) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.4686851 3.4686851 2.4599767 Created 340 atoms using lattice units in orthogonal box = (0.0000000 -45.359729 0.0000000) to (22.679864 45.359729 2.4599767) create_atoms CPU = 0.003 seconds 340 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.4686851 3.4686851 2.4599767 Created 341 atoms using lattice units in orthogonal box = (0.0000000 -45.359729 0.0000000) to (22.679864 45.359729 2.4599767) create_atoms CPU = 0.002 seconds 341 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 = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 7 25 1 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 7.5466 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 5 atoms, new total = 676 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_677328661525_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 = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 7 25 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5466 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) = 4.982 | 4.982 | 4.982 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7225.4684 0 -7225.4684 712533.63 97 0 -8552.6264 0 -8552.6264 3553.3895 Loop time of 22.3278 on 1 procs for 97 steps with 676 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 = -7225.4683874466 -8552.61786053569 -8552.62636237186 Force two-norm initial, final = 6438.1468 0.82149433 Force max component initial, final = 3166.0315 0.090662999 Final line search alpha, max atom move = 0.38152102 0.034589840 Iterations, force evaluations = 97 181 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.247 | 22.247 | 22.247 | 0.0 | 99.64 Neigh | 0.020017 | 0.020017 | 0.020017 | 0.0 | 0.09 Comm | 0.039358 | 0.039358 | 0.039358 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02106 | | | 0.09 Nlocal: 676.000 ave 676 max 676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9101.00 ave 9101 max 9101 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: 171274.0 ave 171274 max 171274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 171274 Ave neighs/atom = 253.36391 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 = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 7 25 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5466 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 97 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 97 0 -8552.6264 0 -8552.6264 3553.3895 5061.4143 123 0 -8556.3611 0 -8556.3611 -38.801935 5067.3058 Loop time of 3.3628 on 1 procs for 26 steps with 676 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 = -8552.62636237186 -8556.35489100148 -8556.36110287741 Force two-norm initial, final = 218.45853 5.2758129 Force max component initial, final = 166.42771 2.1304135 Final line search alpha, max atom move = 0.00017601539 0.00037498556 Iterations, force evaluations = 26 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3216 | 3.3216 | 3.3216 | 0.0 | 98.77 Neigh | 0.019449 | 0.019449 | 0.019449 | 0.0 | 0.58 Comm | 0.0056932 | 0.0056932 | 0.0056932 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01606 | | | 0.48 Nlocal: 676.000 ave 676 max 676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8990.00 ave 8990 max 8990 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: 170564.0 ave 170564 max 170564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 170564 Ave neighs/atom = 252.31361 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 = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 7 25 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5466 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) = 5.119 | 5.119 | 5.119 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8556.3611 0 -8556.3611 -38.801935 Loop time of 6.375e-06 on 1 procs for 0 steps with 676 atoms 172.5% 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 | | 6.375e-06 | | |100.00 Nlocal: 676.000 ave 676 max 676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8990.00 ave 8990 max 8990 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: 170288.0 ave 170288 max 170288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 170288 Ave neighs/atom = 251.90533 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 = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 7 25 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5466 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) = 5.119 | 5.119 | 5.119 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 -8556.3611 -8556.3611 22.98935 91.992355 2.3960655 -38.801935 -38.801935 -383.52653 -388.97141 656.09215 2.0365409 203.27229 Loop time of 6.835e-06 on 1 procs for 0 steps with 676 atoms 278.0% 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 | | 6.835e-06 | | |100.00 Nlocal: 676.000 ave 676 max 676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8990.00 ave 8990 max 8990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85144.0 ave 85144 max 85144 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 170288.0 ave 170288 max 170288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 170288 Ave neighs/atom = 251.90533 Neighbor list builds = 0 Dangerous builds = 0 676 -8556.36110287741 eV 2.03654087407138 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:26