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 = 3.5200000 3.5200000 3.5200000 Created orthogonal box = (0.0000000 -55.433015 0.0000000) to (33.945650 55.433015 8.6222038) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.4751049 5.3644853 5.7481359 Created 1488 atoms using lattice units in orthogonal box = (0.0000000 -55.433015 0.0000000) to (33.945650 55.433015 8.6222038) create_atoms CPU = 0.006 seconds 1488 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.4751049 5.3644853 5.7481359 Created 1494 atoms using lattice units in orthogonal box = (0.0000000 -55.433015 0.0000000) to (33.945650 55.433015 8.6222038) create_atoms CPU = 0.006 seconds 1494 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 = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 8 26 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 8.72488399972482 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 18 atoms, new total = 2964 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_266134052596_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 = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 8 26 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 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) = 7.870 | 7.870 | 7.870 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13042.464 0 -13042.464 1935.5685 96 0 -13150.156 0 -13150.156 -834.08897 Loop time of 8.0767 on 1 procs for 96 steps with 2964 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13042.4642105301 -13150.1438709147 -13150.156069372 Force two-norm initial, final = 35.938100 0.34248816 Force max component initial, final = 3.7859842 0.022537796 Final line search alpha, max atom move = 1.0000000 0.022537796 Iterations, force evaluations = 96 179 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8629 | 7.8629 | 7.8629 | 0.0 | 97.35 Neigh | 0.14271 | 0.14271 | 0.14271 | 0.0 | 1.77 Comm | 0.03491 | 0.03491 | 0.03491 | 0.0 | 0.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03616 | | | 0.45 Nlocal: 2964.00 ave 2964 max 2964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12852.0 ave 12852 max 12852 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: 732972.0 ave 732972 max 732972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 732972 Ave neighs/atom = 247.29150 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 = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 8 26 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 96 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.872 | 7.872 | 7.872 Mbytes Step Temp E_pair E_mol TotEng Press Volume 96 0 -13150.156 0 -13150.156 -834.08897 32448.97 99 0 -13150.245 0 -13150.245 2.3524332 32433.427 Loop time of 0.268835 on 1 procs for 3 steps with 2964 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 = -13150.156069372 -13150.2421836849 -13150.2453607056 Force two-norm initial, final = 84.385181 1.8646643 Force max component initial, final = 68.656764 1.5360207 Final line search alpha, max atom move = 4.1003278e-05 6.2981885e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26451 | 0.26451 | 0.26451 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00065956 | 0.00065956 | 0.00065956 | 0.0 | 0.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003661 | | | 1.36 Nlocal: 2964.00 ave 2964 max 2964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12928.0 ave 12928 max 12928 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: 733068.0 ave 733068 max 733068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733068 Ave neighs/atom = 247.32389 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 = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 8 26 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 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) = 8.010 | 8.010 | 8.010 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13150.245 0 -13150.245 2.3524332 Loop time of 2.356e-06 on 1 procs for 0 steps with 2964 atoms 169.8% 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 | | 2.356e-06 | | |100.00 Nlocal: 2964.00 ave 2964 max 2964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12899.0 ave 12899 max 12899 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: 733296.0 ave 733296 max 733296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733296 Ave neighs/atom = 247.40081 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 = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 8 26 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 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) = 8.010 | 8.010 | 8.010 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 -13150.245 -13150.245 33.993664 110.68384 8.6200674 2.3524332 2.3524332 -37.569818 -31.231857 75.858975 2.1966683 1110.689 Loop time of 5.342e-06 on 1 procs for 0 steps with 2964 atoms 224.6% 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 | | 5.342e-06 | | |100.00 Nlocal: 2964.00 ave 2964 max 2964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12899.0 ave 12899 max 12899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 366648.0 ave 366648 max 366648 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733296.0 ave 733296 max 733296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733296 Ave neighs/atom = 247.40081 Neighbor list builds = 0 Dangerous builds = 0 2964 -13150.2453607056 eV 2.19666830831285 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:09