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 = 3.5200010 3.5200010 3.5200010 Created orthogonal box = (0.0000000 -60.968206 0.0000000) to (24.890166 60.968206 8.6222063) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9736398 5.2839112 5.7481376 Created 1194 atoms using lattice units in orthogonal box = (0.0000000 -60.968206 0.0000000) to (24.890166 60.968206 8.6222063) create_atoms CPU = 0.002 seconds 1194 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.9736398 5.2839112 5.7481376 Created 1202 atoms using lattice units in orthogonal box = (0.0000000 -60.968206 0.0000000) to (24.890166 60.968206 8.6222063) create_atoms CPU = 0.002 seconds 1202 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 7 33 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 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 10 atoms, new total = 2386 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_469343973171_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:189) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 7 33 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 6.501 | 6.501 | 6.501 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10056.269 0 -10056.269 53666.389 76 0 -10592.359 0 -10592.359 -3494.3632 Loop time of 2.7786 on 1 procs for 76 steps with 2386 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10056.2689027574 -10592.3501309576 -10592.359464756 Force two-norm initial, final = 721.76214 0.34810244 Force max component initial, final = 120.88493 0.054861572 Final line search alpha, max atom move = 1.0000000 0.054861572 Iterations, force evaluations = 76 132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6761 | 2.6761 | 2.6761 | 0.0 | 96.31 Neigh | 0.073961 | 0.073961 | 0.073961 | 0.0 | 2.66 Comm | 0.012842 | 0.012842 | 0.012842 | 0.0 | 0.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01565 | | | 0.56 Nlocal: 2386.00 ave 2386 max 2386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9734.00 ave 9734 max 9734 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: 414216.0 ave 414216 max 414216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 414216 Ave neighs/atom = 173.60268 Neighbor list builds = 3 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 7 33 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 76 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.501 | 6.501 | 6.501 Mbytes Step Temp E_pair E_mol TotEng Press Volume 76 0 -10592.359 0 -10592.359 -3494.3632 26168.547 78 0 -10592.416 0 -10592.416 -4.687368 26117.282 Loop time of 0.106696 on 1 procs for 2 steps with 2386 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 = -10592.359464756 -10592.4161491648 -10592.41646575 Force two-norm initial, final = 99.202691 0.56799489 Force max component initial, final = 61.753406 0.28232755 Final line search alpha, max atom move = 0.00026339710 7.4364259e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10421 | 0.10421 | 0.10421 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00039892 | 0.00039892 | 0.00039892 | 0.0 | 0.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002084 | | | 1.95 Nlocal: 2386.00 ave 2386 max 2386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9757.00 ave 9757 max 9757 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: 414024.0 ave 414024 max 414024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 414024 Ave neighs/atom = 173.52221 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 7 33 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 6.639 | 6.639 | 6.639 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10592.416 0 -10592.416 -4.687368 Loop time of 2.073e-06 on 1 procs for 0 steps with 2386 atoms 193.0% 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 | | 2.073e-06 | | |100.00 Nlocal: 2386.00 ave 2386 max 2386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9760.00 ave 9760 max 9760 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: 414188.0 ave 414188 max 414188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 414188 Ave neighs/atom = 173.59095 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 7 33 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 6.639 | 6.639 | 6.639 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 -10592.416 -10592.416 24.878254 121.84016 8.6162371 -4.687368 -4.687368 -13.277293 -17.305839 16.521028 2.3034682 897.67076 Loop time of 3.206e-06 on 1 procs for 0 steps with 2386 atoms 156.0% 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 | | 3.206e-06 | | |100.00 Nlocal: 2386.00 ave 2386 max 2386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9760.00 ave 9760 max 9760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207094.0 ave 207094 max 207094 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 414188.0 ave 414188 max 414188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 414188 Ave neighs/atom = 173.59095 Neighbor list builds = 0 Dangerous builds = 0 2386 -10505.4414770562 eV 2.30346824585814 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03