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 = 3.4871442 3.4871442 3.4871442 Created orthogonal box = (0.0000000 -49.806381 0.0000000) to (35.218430 49.806381 4.9315666) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.5244596 4.3946807 4.9315666 Created 813 atoms using lattice units in orthogonal box = (0.0000000 -49.806381 0.0000000) to (35.218430 49.806381 4.9315666) create_atoms CPU = 0.002 seconds 813 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.5244596 4.3946807 4.9315666 Created 821 atoms using lattice units in orthogonal box = (0.0000000 -49.806381 0.0000000) to (35.218430 49.806381 4.9315666) create_atoms CPU = 0.001 seconds 821 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 = 7.6187641 ghost atom cutoff = 7.6187641 binsize = 3.809382, bins = 10 27 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 7.618764085891188 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 1634 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_115316750986_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 = 7.6187641 ghost atom cutoff = 7.6187641 binsize = 3.809382, bins = 10 27 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.618764085891188 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) = 5.559 | 5.559 | 5.559 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6791.3099 0 -6791.3099 76978.991 147 0 -7250.1769 0 -7250.1769 10179.169 Loop time of 8.13398 on 1 procs for 147 steps with 1634 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 = -6791.30985197554 -7250.17032522538 -7250.17694309204 Force two-norm initial, final = 410.90117 0.35658717 Force max component initial, final = 122.42117 0.062327771 Final line search alpha, max atom move = 1.0000000 0.062327771 Iterations, force evaluations = 147 280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0324 | 8.0324 | 8.0324 | 0.0 | 98.75 Neigh | 0.05009 | 0.05009 | 0.05009 | 0.0 | 0.62 Comm | 0.02765 | 0.02765 | 0.02765 | 0.0 | 0.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02381 | | | 0.29 Nlocal: 1634.00 ave 1634 max 1634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9744.00 ave 9744 max 9744 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: 285620.0 ave 285620 max 285620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285620 Ave neighs/atom = 174.79804 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 = 7.6187641 ghost atom cutoff = 7.6187641 binsize = 3.809382, bins = 10 27 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.618764085891188 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.559 | 5.559 | 5.559 Mbytes Step Temp E_pair E_mol TotEng Press Volume 147 0 -7250.1769 0 -7250.1769 10179.169 17300.947 155 0 -7250.7916 0 -7250.7916 182.51691 17399.275 Loop time of 0.28876 on 1 procs for 8 steps with 1634 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 = -7250.17694309204 -7250.7909788817 -7250.79156892476 Force two-norm initial, final = 212.24208 4.3980386 Force max component initial, final = 172.14585 4.1553685 Final line search alpha, max atom move = 0.00023446160 0.00097427435 Iterations, force evaluations = 8 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28438 | 0.28438 | 0.28438 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0007397 | 0.0007397 | 0.0007397 | 0.0 | 0.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003635 | | | 1.26 Nlocal: 1634.00 ave 1634 max 1634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9796.00 ave 9796 max 9796 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: 285594.0 ave 285594 max 285594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285594 Ave neighs/atom = 174.78213 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 = 7.6187641 ghost atom cutoff = 7.6187641 binsize = 3.809382, bins = 10 27 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.618764085891188 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) = 5.697 | 5.697 | 5.697 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7250.7916 0 -7250.7916 182.51691 Loop time of 2.323e-06 on 1 procs for 0 steps with 1634 atoms 172.2% 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 | | 2.323e-06 | | |100.00 Nlocal: 1634.00 ave 1634 max 1634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9805.00 ave 9805 max 9805 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: 285034.0 ave 285034 max 285034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285034 Ave neighs/atom = 174.43941 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 = 7.6187641 ghost atom cutoff = 7.6187641 binsize = 3.809382, bins = 10 27 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.618764085891188 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) = 5.697 | 5.697 | 5.697 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 -7250.7916 -7250.7916 35.150992 100.3154 4.9343049 182.51691 182.51691 83.956862 385.33756 78.25631 2.3097434 1174.3315 Loop time of 2.604e-06 on 1 procs for 0 steps with 1634 atoms 192.0% 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 | | 2.604e-06 | | |100.00 Nlocal: 1634.00 ave 1634 max 1634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9805.00 ave 9805 max 9805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 142517.0 ave 142517 max 142517 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285034.0 ave 285034 max 285034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285034 Ave neighs/atom = 174.43941 Neighbor list builds = 0 Dangerous builds = 0 1634 -7250.79156892476 eV 2.30974340244313 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:08