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 = 4.0415970 4.0415970 4.0415970 Created orthogonal box = (0.0000000 -74.964499 0.0000000) to (26.502524 74.964499 5.7156813) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.7797154 6.9730658 5.7156813 Created 690 atoms using lattice units in orthogonal box = (0.0000000 -74.964499 0.0000000) to (26.502524 74.964499 5.7156813) create_atoms CPU = 0.002 seconds 690 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.7797154 6.9730658 5.7156813 Created 690 atoms using lattice units in orthogonal box = (0.0000000 -74.964499 0.0000000) to (26.502524 74.964499 5.7156813) create_atoms CPU = 0.002 seconds 690 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 = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 9 50 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, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Deleted 6 atoms, new total = 1374 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_992900971352_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 = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 9 50 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 5.441 | 5.441 | 5.441 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4599.7627 0 -4599.7627 5623.3593 20 0 -4621.6478 0 -4621.6478 5852.8503 Loop time of 3.75757 on 1 procs for 20 steps with 1374 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 = -4599.76265990614 -4621.64357325726 -4621.6478154964 Force two-norm initial, final = 26.062031 0.19754490 Force max component initial, final = 6.4832737 0.013692631 Final line search alpha, max atom move = 1.0000000 0.013692631 Iterations, force evaluations = 20 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.754 | 3.754 | 3.754 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013984 | 0.0013984 | 0.0013984 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002164 | | | 0.06 Nlocal: 1374.00 ave 1374 max 1374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5154.00 ave 5154 max 5154 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: 74040.0 ave 74040 max 74040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74040 Ave neighs/atom = 53.886463 Neighbor list builds = 0 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 = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 9 50 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 20 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.441 | 5.441 | 5.441 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20 0 -4621.6478 0 -4621.6478 5852.8503 22711.242 23 0 -4621.7545 0 -4621.7545 978.16608 22783.412 Loop time of 0.563215 on 1 procs for 3 steps with 1374 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 = -4621.64781549641 -4621.75391357233 -4621.75449829151 Force two-norm initial, final = 104.17036 1.0986854 Force max component initial, final = 76.713627 0.80929124 Final line search alpha, max atom move = 0.00029366568 0.00023766106 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56186 | 0.56186 | 0.56186 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00021597 | 0.00021597 | 0.00021597 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001136 | | | 0.20 Nlocal: 1374.00 ave 1374 max 1374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5148.00 ave 5148 max 5148 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: 74024.0 ave 74024 max 74024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74024 Ave neighs/atom = 53.874818 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 = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 9 50 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/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) = 5.579 | 5.579 | 5.579 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4621.7545 0 -4621.7545 978.16608 Loop time of 1.751e-06 on 1 procs for 0 steps with 1374 atoms 114.2% 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 | | 1.751e-06 | | |100.00 Nlocal: 1374.00 ave 1374 max 1374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5142.00 ave 5142 max 5142 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: 74024.0 ave 74024 max 74024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74024 Ave neighs/atom = 53.874818 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 = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 9 50 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/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) = 5.579 | 5.579 | 5.579 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 -4621.7545 -4621.7545 26.537147 149.929 5.7263634 978.16608 978.16608 -56.985376 3041.8459 -50.362318 2.6382613 489.15189 Loop time of 2.484e-06 on 1 procs for 0 steps with 1374 atoms 241.5% 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 | | 2.484e-06 | | |100.00 Nlocal: 1374.00 ave 1374 max 1374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5142.00 ave 5142 max 5142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37012.0 ave 37012 max 37012 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 74024.0 ave 74024 max 74024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74024 Ave neighs/atom = 53.874818 Neighbor list builds = 0 Dangerous builds = 0 1374 -4621.75449829151 eV 2.63826129522129 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04