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 = 2.8636573 2.8636573 2.8636573 Created orthogonal box = (0.0000000 -30.975190 0.0000000) to (10.325063 30.975190 2.8636573) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.9711782 3.9711782 2.8636573 Created 78 atoms using lattice units in orthogonal box = (0.0000000 -30.975190 0.0000000) to (10.325063 30.975190 2.8636573) create_atoms CPU = 0.001 seconds 78 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.9711782 3.9711782 2.8636573 Created 79 atoms using lattice units in orthogonal box = (0.0000000 -30.975190 0.0000000) to (10.325063 30.975190 2.8636573) create_atoms CPU = 0.001 seconds 79 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 4 23 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 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 157 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_856956178669_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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 4 23 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 4.374 | 4.374 | 4.374 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -515.8092 0 -515.8092 172258.13 57 0 -668.81981 0 -668.81981 20961.548 Loop time of 1.00636 on 1 procs for 57 steps with 157 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.809199553082 -668.819147944192 -668.819810565113 Force two-norm initial, final = 422.51806 0.080891069 Force max component initial, final = 158.94216 0.020935678 Final line search alpha, max atom move = 1.0000000 0.020935678 Iterations, force evaluations = 57 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99504 | 0.99504 | 0.99504 | 0.0 | 98.88 Neigh | 0.0036617 | 0.0036617 | 0.0036617 | 0.0 | 0.36 Comm | 0.0043203 | 0.0043203 | 0.0043203 | 0.0 | 0.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003337 | | | 0.33 Nlocal: 157.000 ave 157 max 157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1743.00 ave 1743 max 1743 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: 9190.00 ave 9190 max 9190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9190 Ave neighs/atom = 58.535032 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 4 23 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 57 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.373 | 4.373 | 4.373 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57 0 -668.81981 0 -668.81981 20961.548 1831.7144 80 0 -669.27561 0 -669.27561 6.7589184 1853 Loop time of 0.28884 on 1 procs for 23 steps with 157 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -668.819810565114 -669.275371429107 -669.275606113942 Force two-norm initial, final = 54.180044 0.25076684 Force max component initial, final = 52.393222 0.10372553 Final line search alpha, max atom move = 0.00078514112 8.1439178e-05 Iterations, force evaluations = 23 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28192 | 0.28192 | 0.28192 | 0.0 | 97.60 Neigh | 0.0019072 | 0.0019072 | 0.0019072 | 0.0 | 0.66 Comm | 0.0011603 | 0.0011603 | 0.0011603 | 0.0 | 0.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003851 | | | 1.33 Nlocal: 157.000 ave 157 max 157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1721.00 ave 1721 max 1721 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: 9142.00 ave 9142 max 9142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9142 Ave neighs/atom = 58.229299 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 4 23 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 4.511 | 4.511 | 4.511 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -669.27561 0 -669.27561 6.7589184 Loop time of 6.114e-06 on 1 procs for 0 steps with 157 atoms 196.3% 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 | | 6.114e-06 | | |100.00 Nlocal: 157.000 ave 157 max 157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1729.00 ave 1729 max 1729 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: 9138.00 ave 9138 max 9138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9138 Ave neighs/atom = 58.203822 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 4 23 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 4.511 | 4.511 | 4.511 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 -669.27561 -669.27561 10.344695 63.111285 2.8382504 6.7589184 6.7589184 -72.545648 91.365799 1.4566038 2.299652 85.583607 Loop time of 6.395e-06 on 1 procs for 0 steps with 157 atoms 218.9% 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 | | 6.395e-06 | | |100.00 Nlocal: 157.000 ave 157 max 157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1729.00 ave 1729 max 1729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4569.00 ave 4569 max 4569 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9138.00 ave 9138 max 9138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9138 Ave neighs/atom = 58.203822 Neighbor list builds = 0 Dangerous builds = 0 157 -669.275606113942 eV 2.29965204606127 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01