LAMMPS (2 Aug 2023 - Update 1) 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 = 2.8659524 2.8659524 2.8659524 Created orthogonal box = (0 -46.212094 0) to (23.106047 46.212094 2.8659524) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.9102541 3.9102541 2.8659524 Created 260 atoms using lattice units in orthogonal box = (0 -46.212094 0) to (23.106047 46.212094 2.8659524) create_atoms CPU = 0.000 seconds 260 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.9102541 3.9102541 2.8659524 Created 261 atoms using lattice units in orthogonal box = (0 -46.212094 0) to (23.106047 46.212094 2.8659524) create_atoms CPU = 0.000 seconds 261 atoms in group lower Displacing atoms ... System init for delete_atoms ... Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 10 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, bins = 5 19 1 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 521 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM Project: doi:10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_870117231765_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 Switching to 'neigh_modify every 1 delay 0 check yes' setting during minimization Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, bins = 5 19 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off 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) = 4.952 | 4.952 | 4.952 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2126.822 0 -2126.822 63165.753 33 0 -2224.1111 0 -2224.1111 11513.302 Loop time of 0.264615 on 1 procs for 33 steps with 521 atoms 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2126.82201959591 -2224.10904872444 -2224.11114565536 Force two-norm initial, final = 286.81741 0.16973811 Force max component initial, final = 186.79483 0.044000374 Final line search alpha, max atom move = 1 0.044000374 Iterations, force evaluations = 33 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26214 | 0.26214 | 0.26214 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018045 | 0.0018045 | 0.0018045 | 0.0 | 0.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006728 | | | 0.25 Nlocal: 521 ave 521 max 521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8855 ave 8855 max 8855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 172658 ave 172658 max 172658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 172658 Ave neighs/atom = 331.39731 Neighbor list builds = 0 Dangerous builds = 0 Switching to 'neigh_modify every 1 delay 0 check yes' setting during minimization Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, bins = 5 19 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 33 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies (src/min.cpp:225) Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33 0 -2224.1111 0 -2224.1111 11513.302 6120.4066 44 0 -2224.5325 0 -2224.5325 126.07247 6162.3992 Loop time of 0.180842 on 1 procs for 11 steps with 521 atoms 33.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2224.11114565536 -2224.53190145229 -2224.53250854234 Force two-norm initial, final = 96.955972 1.2434114 Force max component initial, final = 91.978624 1.193946 Final line search alpha, max atom move = 0.00055462808 0.00066219596 Iterations, force evaluations = 11 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17903 | 0.17903 | 0.17903 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0004165 | 0.0004165 | 0.0004165 | 0.0 | 0.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001399 | | | 0.77 Nlocal: 521 ave 521 max 521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8815 ave 8815 max 8815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 171596 ave 171596 max 171596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 171596 Ave neighs/atom = 329.35893 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 10 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, bins = 5 19 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off 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, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.09 | 5.09 | 5.09 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2224.5325 0 -2224.5325 126.07247 Loop time of 7.61e-07 on 1 procs for 0 steps with 521 atoms 131.4% 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 | | 7.61e-07 | | |100.00 Nlocal: 521 ave 521 max 521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8823 ave 8823 max 8823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 171274 ave 171274 max 171274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 171274 Ave neighs/atom = 328.74088 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 10 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, bins = 5 19 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off 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, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.09 | 5.09 | 5.09 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 -2224.5325 -2224.5325 23.0895 93.337998 2.8594125 126.07247 126.07247 51.328748 313.48592 13.402739 2.2950093 229.14246 Loop time of 5.11e-07 on 1 procs for 0 steps with 521 atoms 195.7% 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 | | 5.11e-07 | | |100.00 Nlocal: 521 ave 521 max 521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8823 ave 8823 max 8823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85637 ave 85637 max 85637 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 171274 ave 171274 max 171274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 171274 Ave neighs/atom = 328.74088 Neighbor list builds = 0 Dangerous builds = 0 521 -2224.53250854234 eV 2.29500925513732 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01