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 = 3.6583648 3.6583648 3.6583648 Created orthogonal box = (0.0000000 -59.890013 0.0000000) to (42.348634 59.890013 5.1737091) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.3206917 5.8102251 5.1737091 Created 1072 atoms using lattice units in orthogonal box = (0.0000000 -59.890013 0.0000000) to (42.348634 59.890013 5.1737091) create_atoms CPU = 0.003 seconds 1072 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.3206917 5.8102251 5.1737091 Created 1080 atoms using lattice units in orthogonal box = (0.0000000 -59.890013 0.0000000) to (42.348634 59.890013 5.1737091) create_atoms CPU = 0.003 seconds 1080 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 12 33 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 2152 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_769582363439_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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 12 33 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 5.640 | 5.640 | 5.640 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7333.1221 0 -7333.1221 119077.3 751 0 -8701.2844 0 -8701.2844 -55161.294 Loop time of 24.0983 on 1 procs for 751 steps with 2152 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 = -7333.12209837152 -8701.27621011183 -8701.28441602118 Force two-norm initial, final = 2380.5946 0.29284246 Force max component initial, final = 522.70785 0.029682878 Final line search alpha, max atom move = 0.59919152 0.017785729 Iterations, force evaluations = 751 1449 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.472 | 23.472 | 23.472 | 0.0 | 97.40 Neigh | 0.26002 | 0.26002 | 0.26002 | 0.0 | 1.08 Comm | 0.19202 | 0.19202 | 0.19202 | 0.0 | 0.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1746 | | | 0.72 Nlocal: 2152.00 ave 2152 max 2152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10227.0 ave 10227 max 10227 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: 294112.0 ave 294112 max 294112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 294112 Ave neighs/atom = 136.66914 Neighbor list builds = 13 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 12 33 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.644 | 5.644 | 5.644 Mbytes Step Temp E_pair E_mol TotEng Press Volume 751 0 -8701.2844 0 -8701.2844 -55161.294 26243.746 789 0 -8735.2584 0 -8735.2584 17.254395 25187.391 Loop time of 0.716608 on 1 procs for 38 steps with 2152 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 = -8701.28441602113 -8735.2561774703 -8735.25841769161 Force two-norm initial, final = 1720.3916 4.6611092 Force max component initial, final = 1380.9249 1.3221829 Final line search alpha, max atom move = 0.00014605023 0.00019310511 Iterations, force evaluations = 38 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66925 | 0.66925 | 0.66925 | 0.0 | 93.39 Neigh | 0.021276 | 0.021276 | 0.021276 | 0.0 | 2.97 Comm | 0.0039366 | 0.0039366 | 0.0039366 | 0.0 | 0.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02214 | | | 3.09 Nlocal: 2152.00 ave 2152 max 2152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10560.0 ave 10560 max 10560 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: 305352.0 ave 305352 max 305352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305352 Ave neighs/atom = 141.89219 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 12 34 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 6.166 | 6.166 | 6.166 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8735.2584 0 -8735.2584 17.254395 Loop time of 2.246e-06 on 1 procs for 0 steps with 2152 atoms 178.1% 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 | | 2.246e-06 | | |100.00 Nlocal: 2152.00 ave 2152 max 2152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10590.0 ave 10590 max 10590 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: 305088.0 ave 305088 max 305088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305088 Ave neighs/atom = 141.76952 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 12 34 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 6.166 | 6.166 | 6.166 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 -8735.2584 -8735.2584 41.778256 120.91935 4.9858256 17.254395 17.254395 81.916384 -84.90438 54.751182 2.2903148 6170.2413 Loop time of 2.959e-06 on 1 procs for 0 steps with 2152 atoms 236.6% 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 | | 2.959e-06 | | |100.00 Nlocal: 2152.00 ave 2152 max 2152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10590.0 ave 10590 max 10590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 152544.0 ave 152544 max 152544 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 305088.0 ave 305088 max 305088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305088 Ave neighs/atom = 141.76952 Neighbor list builds = 0 Dangerous builds = 0 2152 -8735.25841769161 eV 2.29031484890872 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:25