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 = 3.6580991 3.6580991 3.6580991 Created orthogonal box = (0.0000000 -45.103733 0.0000000) to (15.945284 45.103733 5.1733334) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.8745785 4.7473763 5.1733334 Created 306 atoms using lattice units in orthogonal box = (0.0000000 -45.103733 0.0000000) to (15.945284 45.103733 5.1733334) create_atoms CPU = 0.001 seconds 306 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.8745785 4.7473763 5.1733334 Created 306 atoms using lattice units in orthogonal box = (0.0000000 -45.103733 0.0000000) to (15.945284 45.103733 5.1733334) create_atoms CPU = 0.000 seconds 306 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 = 5 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 12 atoms, new total = 600 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 = 5 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) = 4.533 | 4.533 | 4.533 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2315.5003 0 -2315.5003 -822.44472 327 0 -2347.5063 0 -2347.5063 -63272.919 Loop time of 2.6298 on 1 procs for 327 steps with 600 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 = -2315.50033841485 -2347.5042433922 -2347.50629588372 Force two-norm initial, final = 13.561339 0.13779613 Force max component initial, final = 3.9420824 0.017515130 Final line search alpha, max atom move = 1.0000000 0.017515130 Iterations, force evaluations = 327 618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5687 | 2.5687 | 2.5687 | 0.0 | 97.68 Neigh | 0.01998 | 0.01998 | 0.01998 | 0.0 | 0.76 Comm | 0.023473 | 0.023473 | 0.023473 | 0.0 | 0.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01767 | | | 0.67 Nlocal: 600.000 ave 600 max 600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541.00 ave 4541 max 4541 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: 81516.0 ave 81516 max 81516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 81516 Ave neighs/atom = 135.86000 Neighbor list builds = 4 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 = 5 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 : 327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step Temp E_pair E_mol TotEng Press Volume 327 0 -2347.5063 0 -2347.5063 -63272.919 7441.2386 360 0 -2357.1021 0 -2357.1021 777.70698 7059.3923 Loop time of 0.174596 on 1 procs for 33 steps with 600 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2347.50629588371 -2357.10018329185 -2357.10207781716 Force two-norm initial, final = 480.23648 2.9480973 Force max component initial, final = 339.89166 1.3916763 Final line search alpha, max atom move = 0.00016900400 0.00023519886 Iterations, force evaluations = 33 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16622 | 0.16622 | 0.16622 | 0.0 | 95.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014081 | 0.0014081 | 0.0014081 | 0.0 | 0.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00697 | | | 3.99 Nlocal: 600.000 ave 600 max 600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526.00 ave 4526 max 4526 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: 81508.0 ave 81508 max 81508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 81508 Ave neighs/atom = 135.84667 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 = 5 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) = 4.674 | 4.674 | 4.674 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2357.1021 0 -2357.1021 777.70698 Loop time of 1.934e-06 on 1 procs for 0 steps with 600 atoms 155.1% 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 | | 1.934e-06 | | |100.00 Nlocal: 600.000 ave 600 max 600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4721.00 ave 4721 max 4721 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: 85636.0 ave 85636 max 85636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85636 Ave neighs/atom = 142.72667 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 = 5 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) = 4.674 | 4.674 | 4.674 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 -2357.1021 -2357.1021 15.586679 90.207467 5.0207807 777.70698 777.70698 -308.74689 2746.1291 -104.26124 2.3357214 1652.7781 Loop time of 2.144e-06 on 1 procs for 0 steps with 600 atoms 186.6% 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 | | 2.144e-06 | | |100.00 Nlocal: 600.000 ave 600 max 600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4721.00 ave 4721 max 4721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42818.0 ave 42818 max 42818 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 85636.0 ave 85636 max 85636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85636 Ave neighs/atom = 142.72667 Neighbor list builds = 0 Dangerous builds = 0 600 -2272.24910346922 eV 2.33572136969327 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03