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 = 3.6584030 3.6584030 3.6584030 Created orthogonal box = (0.0000000 -62.514819 0.0000000) to (31.257409 62.514819 3.6584030) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.7100206 4.7100206 3.6584030 Created 584 atoms using lattice units in orthogonal box = (0.0000000 -62.514819 0.0000000) to (31.257409 62.514819 3.6584030) create_atoms CPU = 0.001 seconds 584 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.7100206 4.7100206 3.6584030 Created 586 atoms using lattice units in orthogonal box = (0.0000000 -62.514819 0.0000000) to (31.257409 62.514819 3.6584030) create_atoms CPU = 0.001 seconds 586 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 = 8 30 1 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 = 1169 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 = 8 30 1 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) = 5.472 | 5.472 | 5.472 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3769.0667 0 -3769.0667 139470.71 256 0 -4543.8061 0 -4543.8061 -7697.5898 Loop time of 6.61262 on 1 procs for 256 steps with 1169 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 = -3769.06672632129 -4543.80155310795 -4543.80606269528 Force two-norm initial, final = 1688.6330 0.22389304 Force max component initial, final = 706.50985 0.056389264 Final line search alpha, max atom move = 1.0000000 0.056389264 Iterations, force evaluations = 256 491 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.499 | 6.499 | 6.499 | 0.0 | 98.28 Neigh | 0.040189 | 0.040189 | 0.040189 | 0.0 | 0.61 Comm | 0.044658 | 0.044658 | 0.044658 | 0.0 | 0.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02882 | | | 0.44 Nlocal: 1169.00 ave 1169 max 1169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10134.0 ave 10134 max 10134 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: 242580.0 ave 242580 max 242580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 242580 Ave neighs/atom = 207.51069 Neighbor list builds = 3 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 = 8 30 1 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 : 256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.472 | 5.472 | 5.472 Mbytes Step Temp E_pair E_mol TotEng Press Volume 256 0 -4543.8061 0 -4543.8061 -7697.5898 14297.414 320 0 -4568.774 0 -4568.774 -152.48956 14141.701 Loop time of 1.12143 on 1 procs for 64 steps with 1169 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4543.80606269527 -4568.76975558162 -4568.77396841934 Force two-norm initial, final = 658.04117 6.2350657 Force max component initial, final = 459.70160 3.2708792 Final line search alpha, max atom move = 0.00010578895 0.00034602287 Iterations, force evaluations = 64 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.031 | 1.031 | 1.031 | 0.0 | 91.93 Neigh | 0.055935 | 0.055935 | 0.055935 | 0.0 | 4.99 Comm | 0.0066354 | 0.0066354 | 0.0066354 | 0.0 | 0.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02787 | | | 2.49 Nlocal: 1169.00 ave 1169 max 1169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10295.0 ave 10295 max 10295 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: 243768.0 ave 243768 max 243768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243768 Ave neighs/atom = 208.52695 Neighbor list builds = 4 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 = 8 29 1 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) = 5.611 | 5.611 | 5.611 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4568.774 0 -4568.774 -152.48956 Loop time of 1.871e-06 on 1 procs for 0 steps with 1169 atoms 0.0% 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 | | 1.871e-06 | | |100.00 Nlocal: 1169.00 ave 1169 max 1169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10300.0 ave 10300 max 10300 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: 243742.0 ave 243742 max 243742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243742 Ave neighs/atom = 208.50470 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 = 8 29 1 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) = 5.611 | 5.611 | 5.611 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 -4568.774 -4568.774 30.2212 121.12451 3.8632953 -152.48956 -152.48956 -358.28774 90.120021 -189.30097 2.2014549 690.4157 Loop time of 2.39e-06 on 1 procs for 0 steps with 1169 atoms 209.2% 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 | | 2.39e-06 | | |100.00 Nlocal: 1169.00 ave 1169 max 1169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10300.0 ave 10300 max 10300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 121871.0 ave 121871 max 121871 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 243742.0 ave 243742 max 243742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243742 Ave neighs/atom = 208.50470 Neighbor list builds = 0 Dangerous builds = 0 1169 -4568.77396841934 eV 2.20145487496434 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:08