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 = 4.0612135 4.0612135 4.0612135 Created orthogonal box = (0.0000000 -61.322979 0.0000000) to (43.361894 61.322979 5.7434232) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.8466149 5.9171295 5.7434232 Created 912 atoms using lattice units in orthogonal box = (0.0000000 -61.322979 0.0000000) to (43.361894 61.322979 5.7434232) create_atoms CPU = 0.006 seconds 912 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.8466149 5.9171295 5.7434232 Created 916 atoms using lattice units in orthogonal box = (0.0000000 -61.322979 0.0000000) to (43.361894 61.322979 5.7434232) create_atoms CPU = 0.005 seconds 916 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 = 9.80032 ghost atom cutoff = 9.80032 binsize = 4.90016, bins = 9 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 9.80032 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 1820 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_411898953661_004#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 = 9.80032 ghost atom cutoff = 9.80032 binsize = 4.90016, bins = 9 26 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.80032 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) = 6.390 | 6.390 | 6.390 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4538.1842 0 -4538.1842 17964.534 227 0 -4898.4953 0 -4898.4953 840.79409 Loop time of 21.974 on 1 procs for 227 steps with 1820 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 = -4538.18415616941 -4898.49057746444 -4898.49530236451 Force two-norm initial, final = 374.47683 0.21516565 Force max component initial, final = 90.663844 0.025034008 Final line search alpha, max atom move = 1.0000000 0.025034008 Iterations, force evaluations = 227 403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.444 | 21.444 | 21.444 | 0.0 | 97.59 Neigh | 0.33406 | 0.33406 | 0.33406 | 0.0 | 1.52 Comm | 0.10983 | 0.10983 | 0.10983 | 0.0 | 0.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0858 | | | 0.39 Nlocal: 1820.00 ave 1820 max 1820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11227.0 ave 11227 max 11227 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: 408952.0 ave 408952 max 408952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408952 Ave neighs/atom = 224.69890 Neighbor list builds = 6 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 = 9.80032 ghost atom cutoff = 9.80032 binsize = 4.90016, bins = 9 26 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.80032 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.393 | 6.393 | 6.393 Mbytes Step Temp E_pair E_mol TotEng Press Volume 227 0 -4898.4953 0 -4898.4953 840.79409 30544.449 233 0 -4898.7659 0 -4898.7659 -10.889284 30579.594 Loop time of 0.428475 on 1 procs for 6 steps with 1820 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 = -4898.49530236449 -4898.76487158775 -4898.76587548843 Force two-norm initial, final = 92.169247 0.69133834 Force max component initial, final = 85.501026 0.59347165 Final line search alpha, max atom move = 0.00023174861 0.00013753623 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41963 | 0.41963 | 0.41963 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021034 | 0.0021034 | 0.0021034 | 0.0 | 0.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006744 | | | 1.57 Nlocal: 1820.00 ave 1820 max 1820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11456.0 ave 11456 max 11456 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: 410100.0 ave 410100 max 410100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 410100 Ave neighs/atom = 225.32967 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 = 9.80032 ghost atom cutoff = 9.80032 binsize = 4.90016, bins = 9 26 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.80032 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) = 6.531 | 6.531 | 6.531 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4898.7659 0 -4898.7659 -10.889284 Loop time of 6.275e-06 on 1 procs for 0 steps with 1820 atoms 207.2% 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 | | 6.275e-06 | | |100.00 Nlocal: 1820.00 ave 1820 max 1820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11474.0 ave 11474 max 11474 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: 409712.0 ave 409712 max 409712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 409712 Ave neighs/atom = 225.11648 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 = 9.80032 ghost atom cutoff = 9.80032 binsize = 4.90016, bins = 9 26 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.80032 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) = 6.531 | 6.531 | 6.531 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 -4898.7659 -4898.7659 43.258066 123.29776 5.7333629 -10.889284 -10.889284 -31.019692 -6.8825036 5.2343435 2.7140374 1285.5561 Loop time of 7.367e-06 on 1 procs for 0 steps with 1820 atoms 257.9% 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 | | 7.367e-06 | | |100.00 Nlocal: 1820.00 ave 1820 max 1820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11474.0 ave 11474 max 11474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 204856.0 ave 204856 max 204856 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 409712.0 ave 409712 max 409712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 409712 Ave neighs/atom = 225.11648 Neighbor list builds = 0 Dangerous builds = 0 1820 -4898.76587548843 eV 2.71403744031008 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:23