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 = 4.0445274 4.0445274 4.0445274 Created orthogonal box = (0.0000000 -63.693281 0.0000000) to (39.004009 63.693281 9.9070283) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.2909692 6.1638659 6.6046855 Created 1487 atoms using lattice units in orthogonal box = (0.0000000 -63.693281 0.0000000) to (39.004009 63.693281 9.9070283) create_atoms CPU = 0.003 seconds 1487 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.2909692 6.1638659 6.6046855 Created 1493 atoms using lattice units in orthogonal box = (0.0000000 -63.693281 0.0000000) to (39.004009 63.693281 9.9070283) create_atoms CPU = 0.002 seconds 1493 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 = 10 ghost atom cutoff = 10 binsize = 5, 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 10 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 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_722733117926_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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 8 26 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 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) = 7.867 | 7.867 | 7.867 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9094.6616 0 -9094.6616 36860.382 105 0 -9799.0562 0 -9799.0562 1520.8508 Loop time of 8.08142 on 1 procs for 105 steps with 2964 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9094.66159987747 -9799.04839018029 -9799.05622522611 Force two-norm initial, final = 901.12781 0.18659206 Force max component initial, final = 181.06607 0.015523897 Final line search alpha, max atom move = 1.0000000 0.015523897 Iterations, force evaluations = 105 184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8789 | 7.8789 | 7.8789 | 0.0 | 97.49 Neigh | 0.14005 | 0.14005 | 0.14005 | 0.0 | 1.73 Comm | 0.030563 | 0.030563 | 0.030563 | 0.0 | 0.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03191 | | | 0.39 Nlocal: 2964.00 ave 2964 max 2964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12585.0 ave 12585 max 12585 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: 730776.0 ave 730776 max 730776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 730776 Ave neighs/atom = 246.55061 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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 8 26 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.867 | 7.867 | 7.867 Mbytes Step Temp E_pair E_mol TotEng Press Volume 105 0 -9799.0562 0 -9799.0562 1520.8508 49223.928 108 0 -9799.1342 0 -9799.1342 -50.924581 49314.744 Loop time of 0.220287 on 1 procs for 3 steps with 2964 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9799.05622522601 -9799.13395945667 -9799.13423298568 Force two-norm initial, final = 89.467713 3.3303632 Force max component initial, final = 77.816506 2.3910542 Final line search alpha, max atom move = 0.00021616858 0.00051687077 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21669 | 0.21669 | 0.21669 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00053977 | 0.00053977 | 0.00053977 | 0.0 | 0.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003055 | | | 1.39 Nlocal: 2964.00 ave 2964 max 2964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12973.0 ave 12973 max 12973 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: 731234.0 ave 731234 max 731234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 731234 Ave neighs/atom = 246.70513 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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 8 26 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 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) = 8.005 | 8.005 | 8.005 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9799.1342 0 -9799.1342 -50.924581 Loop time of 2.285e-06 on 1 procs for 0 steps with 2964 atoms 175.1% 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 | | 2.285e-06 | | |100.00 Nlocal: 2964.00 ave 2964 max 2964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12973.0 ave 12973 max 12973 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: 730848.0 ave 730848 max 730848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 730848 Ave neighs/atom = 246.57490 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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 8 26 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 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) = 8.005 | 8.005 | 8.005 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 -9799.1342 -9799.1342 39.001534 127.6565 9.904947 -50.924581 -50.924581 -75.040517 -0.067082781 -77.666144 2.6910954 1458.5829 Loop time of 3.014e-06 on 1 procs for 0 steps with 2964 atoms 265.4% 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 | | 3.014e-06 | | |100.00 Nlocal: 2964.00 ave 2964 max 2964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12973.0 ave 12973 max 12973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 365424.0 ave 365424 max 365424 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 730848.0 ave 730848 max 730848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 730848 Ave neighs/atom = 246.57490 Neighbor list builds = 0 Dangerous builds = 0 2964 -9799.13423298568 eV 2.69109544046105 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:09