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 = 2.8603420 2.8603420 2.8603420 Created orthogonal box = (0.0000000 -33.846883 0.0000000) to (41.450294 33.846883 7.0063784) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.7371764 4.3513744 4.6709189 Created 842 atoms using lattice units in orthogonal box = (0.0000000 -33.846883 0.0000000) to (41.450294 33.846883 7.0063784) create_atoms CPU = 0.002 seconds 842 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.7371764 4.3513744 4.6709189 Created 842 atoms using lattice units in orthogonal box = (0.0000000 -33.846883 0.0000000) to (41.450294 33.846883 7.0063784) create_atoms CPU = 0.001 seconds 842 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 11 18 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 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 30 atoms, new total = 1654 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_803527979660_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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 11 18 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.550 | 5.550 | 5.550 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6987.9859 0 -6987.9859 -13916.106 478 0 -7203.5747 0 -7203.5747 -31396.88 Loop time of 12.4863 on 1 procs for 478 steps with 1654 atoms 98.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6987.98594114217 -7203.56751333891 -7203.57467860152 Force two-norm initial, final = 39.618010 0.36951487 Force max component initial, final = 8.6719499 0.077394810 Final line search alpha, max atom move = 1.0000000 0.077394810 Iterations, force evaluations = 478 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.187 | 12.187 | 12.187 | 0.0 | 97.60 Neigh | 0.15768 | 0.15768 | 0.15768 | 0.0 | 1.26 Comm | 0.071167 | 0.071167 | 0.071167 | 0.0 | 0.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.07029 | | | 0.56 Nlocal: 1654.00 ave 1654 max 1654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7360.00 ave 7360 max 7360 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: 266140.0 ave 266140 max 266140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266140 Ave neighs/atom = 160.90689 Neighbor list builds = 9 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 11 18 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.552 | 5.552 | 5.552 Mbytes Step Temp E_pair E_mol TotEng Press Volume 478 0 -7203.5747 0 -7203.5747 -31396.88 19659.383 525 0 -7225.0815 0 -7225.0815 -14469.276 19334.345 Loop time of 0.701981 on 1 procs for 47 steps with 1654 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 = -7203.57467860157 -7225.07707505193 -7225.0815278592 Force two-norm initial, final = 942.04758 6.0660051 Force max component initial, final = 847.14646 3.1126317 Final line search alpha, max atom move = 5.7826013e-05 0.00017999108 Iterations, force evaluations = 47 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66276 | 0.66276 | 0.66276 | 0.0 | 94.41 Neigh | 0.016827 | 0.016827 | 0.016827 | 0.0 | 2.40 Comm | 0.0032448 | 0.0032448 | 0.0032448 | 0.0 | 0.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01915 | | | 2.73 Nlocal: 1654.00 ave 1654 max 1654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7374.00 ave 7374 max 7374 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: 267632.0 ave 267632 max 267632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 267632 Ave neighs/atom = 161.80895 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 11 18 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.689 | 5.689 | 5.689 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7225.0815 0 -7225.0815 -14469.276 Loop time of 2.028e-06 on 1 procs for 0 steps with 1654 atoms 147.9% 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 | | 2.028e-06 | | |100.00 Nlocal: 1654.00 ave 1654 max 1654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7332.00 ave 7332 max 7332 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: 272184.0 ave 272184 max 272184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272184 Ave neighs/atom = 164.56106 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 11 18 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.689 | 5.689 | 5.689 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 -7225.0815 -7225.0815 39.786658 67.693767 7.178659 -14469.276 -14469.276 -247.58166 -42945.022 -215.22461 2.3674717 6566.2911 Loop time of 2.35e-06 on 1 procs for 0 steps with 1654 atoms 255.3% 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 | | 2.35e-06 | | |100.00 Nlocal: 1654.00 ave 1654 max 1654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7332.00 ave 7332 max 7332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136092.0 ave 136092 max 136092 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272184.0 ave 272184 max 272184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272184 Ave neighs/atom = 164.56106 Neighbor list builds = 0 Dangerous builds = 0 1654 -7225.08152785921 eV 2.36747170038391 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:13