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 = 2.8510000 2.8510000 2.8510000 Created orthogonal box = (0.0000000 -44.897593 0.0000000) to (27.494049 44.897593 6.9834953) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.4345240 4.3449284 4.6556635 Created 740 atoms using lattice units in orthogonal box = (0.0000000 -44.897593 0.0000000) to (27.494049 44.897593 6.9834953) create_atoms CPU = 0.001 seconds 740 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.4345240 4.3449284 4.6556635 Created 746 atoms using lattice units in orthogonal box = (0.0000000 -44.897593 0.0000000) to (27.494049 44.897593 6.9834953) create_atoms CPU = 0.001 seconds 746 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 30 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 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 1478 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_549900287421_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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 30 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.642 | 4.642 | 4.642 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5715.0845 0 -5715.0845 123978.96 80 0 -6314.7525 0 -6314.7525 -3692.0028 Loop time of 5.83459 on 1 procs for 80 steps with 1478 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 = -5715.08451519615 -6314.74695710752 -6314.75248053998 Force two-norm initial, final = 1357.1097 0.22941688 Force max component initial, final = 251.96713 0.057684556 Final line search alpha, max atom move = 1.0000000 0.057684556 Iterations, force evaluations = 80 140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7956 | 5.7956 | 5.7956 | 0.0 | 99.33 Neigh | 0.018771 | 0.018771 | 0.018771 | 0.0 | 0.32 Comm | 0.0082704 | 0.0082704 | 0.0082704 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01196 | | | 0.21 Nlocal: 1478.00 ave 1478 max 1478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4918.00 ave 4918 max 4918 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: 95388.0 ave 95388 max 95388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 95388 Ave neighs/atom = 64.538566 Neighbor list builds = 2 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 30 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 80 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.642 | 4.642 | 4.642 Mbytes Step Temp E_pair E_mol TotEng Press Volume 80 0 -6314.7525 0 -6314.7525 -3692.0028 17241.085 82 0 -6314.7961 0 -6314.7961 -4.1569043 17203.914 Loop time of 0.212418 on 1 procs for 2 steps with 1478 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 = -6314.75248053999 -6314.79581329958 -6314.79605609232 Force two-norm initial, final = 68.994628 0.24874885 Force max component initial, final = 42.197654 0.062331530 Final line search alpha, max atom move = 0.00038851634 2.4216818e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21084 | 0.21084 | 0.21084 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00023646 | 0.00023646 | 0.00023646 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001342 | | | 0.63 Nlocal: 1478.00 ave 1478 max 1478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4924.00 ave 4924 max 4924 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: 95372.0 ave 95372 max 95372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 95372 Ave neighs/atom = 64.527740 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 30 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.780 | 4.780 | 4.780 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6314.7961 0 -6314.7961 -4.1569043 Loop time of 2.245e-06 on 1 procs for 0 steps with 1478 atoms 178.2% 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 | | 2.245e-06 | | |100.00 Nlocal: 1478.00 ave 1478 max 1478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4924.00 ave 4924 max 4924 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: 95404.0 ave 95404 max 95404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 95404 Ave neighs/atom = 64.549391 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 30 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.780 | 4.780 | 4.780 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 -6314.7961 -6314.7961 27.470965 89.748514 6.9779214 -4.1569043 -4.1569043 -3.0326458 -5.8018314 -3.6362356 2.2613199 1102.5883 Loop time of 2.594e-06 on 1 procs for 0 steps with 1478 atoms 231.3% 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 | | 2.594e-06 | | |100.00 Nlocal: 1478.00 ave 1478 max 1478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4924.00 ave 4924 max 4924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47702.0 ave 47702 max 47702 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 95404.0 ave 95404 max 95404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 95404 Ave neighs/atom = 64.549391 Neighbor list builds = 0 Dangerous builds = 0 1478 -6314.79605609232 eV 2.26131990999063 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06