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 = 2.8548760 2.8548760 2.8548760 Created orthogonal box = (0.0000000 -44.958632 0.0000000) to (27.531427 44.958632 6.9929895) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.4405528 4.3508354 4.6619930 Created 743 atoms using lattice units in orthogonal box = (0.0000000 -44.958632 0.0000000) to (27.531427 44.958632 6.9929895) create_atoms CPU = 0.001 seconds 743 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.4405528 4.3508354 4.6619930 Created 749 atoms using lattice units in orthogonal box = (0.0000000 -44.958632 0.0000000) to (27.531427 44.958632 6.9929895) create_atoms CPU = 0.001 seconds 749 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 25 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 1488 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_634187028437_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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 25 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 5.519 | 5.519 | 5.519 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1849.6701 0 -1849.6701 487184.63 94 0 -5948.4207 0 -5948.4207 3302.1362 Loop time of 1.79571 on 1 procs for 94 steps with 1488 atoms 98.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1849.67011798502 -5948.41558098585 -5948.42067466333 Force two-norm initial, final = 7704.7211 0.28392494 Force max component initial, final = 1507.1428 0.015898991 Final line search alpha, max atom move = 1.0000000 0.015898991 Iterations, force evaluations = 94 172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7591 | 1.7591 | 1.7591 | 0.0 | 97.96 Neigh | 0.012532 | 0.012532 | 0.012532 | 0.0 | 0.70 Comm | 0.011605 | 0.011605 | 0.011605 | 0.0 | 0.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01244 | | | 0.69 Nlocal: 1488.00 ave 1488 max 1488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6809.00 ave 6809 max 6809 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: 203138.0 ave 203138 max 203138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 203138 Ave neighs/atom = 136.51747 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 25 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 94 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.516 | 5.516 | 5.516 Mbytes Step Temp E_pair E_mol TotEng Press Volume 94 0 -5948.4207 0 -5948.4207 3302.1362 17311.499 100 0 -5948.7354 0 -5948.7354 -56.463251 17345.524 Loop time of 0.0840732 on 1 procs for 6 steps with 1488 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 = -5948.42067466334 -5948.73520467167 -5948.73535217681 Force two-norm initial, final = 118.88674 1.2779304 Force max component initial, final = 115.71020 0.76257403 Final line search alpha, max atom move = 0.00056582294 0.00043148188 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.081338 | 0.081338 | 0.081338 | 0.0 | 96.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00039885 | 0.00039885 | 0.00039885 | 0.0 | 0.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002337 | | | 2.78 Nlocal: 1488.00 ave 1488 max 1488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6570.00 ave 6570 max 6570 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: 203280.0 ave 203280 max 203280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 203280 Ave neighs/atom = 136.61290 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 25 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 5.655 | 5.655 | 5.655 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5948.7354 0 -5948.7354 -56.463251 Loop time of 1.942e-06 on 1 procs for 0 steps with 1488 atoms 154.5% 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 | | 1.942e-06 | | |100.00 Nlocal: 1488.00 ave 1488 max 1488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6612.00 ave 6612 max 6612 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: 203096.0 ave 203096 max 203096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 203096 Ave neighs/atom = 136.48925 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 25 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 5.655 | 5.655 | 5.655 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 -5948.7354 -5948.7354 27.508965 90.375357 6.9769103 -56.463251 -56.463251 -53.498224 -45.615825 -70.275705 2.2356377 914.34244 Loop time of 2.416e-06 on 1 procs for 0 steps with 1488 atoms 165.6% 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 | | 2.416e-06 | | |100.00 Nlocal: 1488.00 ave 1488 max 1488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6612.00 ave 6612 max 6612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 101548.0 ave 101548 max 101548 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 203096.0 ave 203096 max 203096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 203096 Ave neighs/atom = 136.48925 Neighbor list builds = 0 Dangerous builds = 0 1488 -5738.29997579391 eV 2.23563774745839 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02