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 = 3.6200001 3.6200001 3.6200001 Created orthogonal box = (0.0000000 -65.163622 0.0000000) to (46.075079 65.163622 5.1194533) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.2571096 6.0333335 5.1194533 Created 1300 atoms using lattice units in orthogonal box = (0.0000000 -65.163622 0.0000000) to (46.075079 65.163622 5.1194533) create_atoms CPU = 0.003 seconds 1300 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.2571096 6.0333335 5.1194533 Created 1300 atoms using lattice units in orthogonal box = (0.0000000 -65.163622 0.0000000) to (46.075079 65.163622 5.1194533) create_atoms CPU = 0.003 seconds 1300 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 12 34 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 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 2584 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_657255834688_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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 12 34 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.537 | 6.537 | 6.537 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9067.2167 0 -9067.2167 5588.9849 48 0 -9130.4819 0 -9130.4819 -1328.4035 Loop time of 2.07018 on 1 procs for 48 steps with 2584 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 = -9067.21671840879 -9130.47338681955 -9130.48187087435 Force two-norm initial, final = 46.506962 0.30509128 Force max component initial, final = 6.6083325 0.052012323 Final line search alpha, max atom move = 1.0000000 0.052012323 Iterations, force evaluations = 48 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0191 | 2.0191 | 2.0191 | 0.0 | 97.53 Neigh | 0.025313 | 0.025313 | 0.025313 | 0.0 | 1.22 Comm | 0.013477 | 0.013477 | 0.013477 | 0.0 | 0.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01226 | | | 0.59 Nlocal: 2584.00 ave 2584 max 2584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12904.0 ave 12904 max 12904 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: 450096.0 ave 450096 max 450096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 450096 Ave neighs/atom = 174.18576 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 12 34 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 48 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.537 | 6.537 | 6.537 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48 0 -9130.4819 0 -9130.4819 -1328.4035 30741.488 50 0 -9130.4975 0 -9130.4975 -250.68642 30717.086 Loop time of 0.124357 on 1 procs for 2 steps with 2584 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 = -9130.48187087438 -9130.49555796487 -9130.4975111041 Force two-norm initial, final = 37.605741 0.30631147 Force max component initial, final = 36.083789 0.052604365 Final line search alpha, max atom move = 0.00010283058 5.4093373e-06 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12099 | 0.12099 | 0.12099 | 0.0 | 97.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00057202 | 0.00057202 | 0.00057202 | 0.0 | 0.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002791 | | | 2.24 Nlocal: 2584.00 ave 2584 max 2584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12896.0 ave 12896 max 12896 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: 450712.0 ave 450712 max 450712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 450712 Ave neighs/atom = 174.42415 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 12 34 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.675 | 6.675 | 6.675 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9130.4975 0 -9130.4975 -250.68642 Loop time of 2.451e-06 on 1 procs for 0 steps with 2584 atoms 163.2% 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 | | 2.451e-06 | | |100.00 Nlocal: 2584.00 ave 2584 max 2584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12896.0 ave 12896 max 12896 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: 450776.0 ave 450776 max 450776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 450776 Ave neighs/atom = 174.44892 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 12 34 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.675 | 6.675 | 6.675 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 -9130.4975 -9130.4975 46.079838 130.32724 5.1148613 -250.68642 -250.68642 0.31314663 -753.12973 0.75732232 2.4299351 1199.1238 Loop time of 2.643e-06 on 1 procs for 0 steps with 2584 atoms 264.9% 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 | | 2.643e-06 | | |100.00 Nlocal: 2584.00 ave 2584 max 2584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12896.0 ave 12896 max 12896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 225388.0 ave 225388 max 225388 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 450776.0 ave 450776 max 450776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 450776 Ave neighs/atom = 174.44892 Neighbor list builds = 0 Dangerous builds = 0 2584 -9130.4975111041 eV 2.42993506674391 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02