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 = 2.8553126 2.8553126 2.8553126 Created orthogonal box = (0.0000000 -49.455465 0.0000000) to (20.190109 49.455465 6.9940589) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.8456261 4.2861403 4.6627059 Created 599 atoms using lattice units in orthogonal box = (0.0000000 -49.455465 0.0000000) to (20.190109 49.455465 6.9940589) create_atoms CPU = 0.001 seconds 599 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.8456261 4.2861403 4.6627059 Created 601 atoms using lattice units in orthogonal box = (0.0000000 -49.455465 0.0000000) to (20.190109 49.455465 6.9940589) create_atoms CPU = 0.001 seconds 601 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 5 24 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 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 1 atoms, new total = 1199 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_577453891941_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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 5 24 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 5.516 | 5.516 | 5.516 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3557.43 0 -3557.43 212017.16 131 0 -4789.7115 0 -4789.7115 1477.3494 Loop time of 4.54134 on 1 procs for 131 steps with 1199 atoms 85.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3557.43000949699 -4789.70680880801 -4789.71147495806 Force two-norm initial, final = 2986.3185 0.33630598 Force max component initial, final = 793.94155 0.071829599 Final line search alpha, max atom move = 1.0000000 0.071829599 Iterations, force evaluations = 131 254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4772 | 4.4772 | 4.4772 | 0.0 | 98.59 Neigh | 0.016569 | 0.016569 | 0.016569 | 0.0 | 0.36 Comm | 0.029641 | 0.029641 | 0.029641 | 0.0 | 0.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0179 | | | 0.39 Nlocal: 1199.00 ave 1199 max 1199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7442.00 ave 7442 max 7442 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: 270132.0 ave 270132 max 270132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270132 Ave neighs/atom = 225.29775 Neighbor list builds = 1 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 5 24 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.512 | 5.512 | 5.512 Mbytes Step Temp E_pair E_mol TotEng Press Volume 131 0 -4789.7115 0 -4789.7115 1477.3494 13967.293 134 0 -4789.7414 0 -4789.7414 -7.1238757 13979.047 Loop time of 0.0935742 on 1 procs for 3 steps with 1199 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 = -4789.71147495805 -4789.74048934856 -4789.74139371315 Force two-norm initial, final = 36.191772 0.73206865 Force max component initial, final = 36.046428 0.51102660 Final line search alpha, max atom move = 0.00011198607 5.7227860e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.091472 | 0.091472 | 0.091472 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00036966 | 0.00036966 | 0.00036966 | 0.0 | 0.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001732 | | | 1.85 Nlocal: 1199.00 ave 1199 max 1199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7444.00 ave 7444 max 7444 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: 270480.0 ave 270480 max 270480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270480 Ave neighs/atom = 225.58799 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 5 24 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 5.650 | 5.650 | 5.650 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4789.7414 0 -4789.7414 -7.1238757 Loop time of 2.598e-06 on 1 procs for 0 steps with 1199 atoms 230.9% 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 | | 2.598e-06 | | |100.00 Nlocal: 1199.00 ave 1199 max 1199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7444.00 ave 7444 max 7444 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: 270180.0 ave 270180 max 270180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270180 Ave neighs/atom = 225.33778 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 5 24 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 5.650 | 5.650 | 5.650 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 -4789.7414 -4789.7414 20.180512 99.078017 6.9914631 -7.1238757 -7.1238757 44.903621 -7.7268396 -58.548408 2.2208959 652.14235 Loop time of 2.537e-06 on 1 procs for 0 steps with 1199 atoms 236.5% 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 | | 2.537e-06 | | |100.00 Nlocal: 1199.00 ave 1199 max 1199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7444.00 ave 7444 max 7444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135090.0 ave 135090 max 135090 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270180.0 ave 270180 max 270180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270180 Ave neighs/atom = 225.33778 Neighbor list builds = 0 Dangerous builds = 0 1199 -4789.74139371315 eV 2.22089593246539 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05