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 = 3.6043435 3.6043435 3.6043435 Created orthogonal box = (0.0000000 -44.440935 0.0000000) to (15.710969 44.440935 5.0973115) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7882518 4.6776138 5.0973115 Created 306 atoms using lattice units in orthogonal box = (0.0000000 -44.440935 0.0000000) to (15.710969 44.440935 5.0973115) create_atoms CPU = 0.001 seconds 306 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7882518 4.6776138 5.0973115 Created 306 atoms using lattice units in orthogonal box = (0.0000000 -44.440935 0.0000000) to (15.710969 44.440935 5.0973115) 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 = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 6 30 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 6.1 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_304347095149_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 = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 6 30 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 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) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2520.7525 0 -2520.7525 -2565.3973 175 0 -2541.1575 0 -2541.1575 -18735.549 Loop time of 6.78556 on 1 procs for 175 steps with 600 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 = -2520.75246822004 -2541.15556728167 -2541.15753288803 Force two-norm initial, final = 18.887737 0.12715349 Force max component initial, final = 6.2308739 0.029223997 Final line search alpha, max atom move = 1.0000000 0.029223997 Iterations, force evaluations = 175 323 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.761 | 6.761 | 6.761 | 0.0 | 99.64 Neigh | 0.0063767 | 0.0063767 | 0.0063767 | 0.0 | 0.09 Comm | 0.0095206 | 0.0095206 | 0.0095206 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008697 | | | 0.13 Nlocal: 600.000 ave 600 max 600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3370.00 ave 3370 max 3370 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: 46572.0 ave 46572 max 46572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46572 Ave neighs/atom = 77.620000 Neighbor list builds = 2 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 = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 6 30 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.516 | 4.516 | 4.516 Mbytes Step Temp E_pair E_mol TotEng Press Volume 175 0 -2541.1575 0 -2541.1575 -18735.549 7117.9893 188 0 -2541.9933 0 -2541.9933 878.52278 7029.3318 Loop time of 0.318989 on 1 procs for 13 steps with 600 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 = -2541.15753288803 -2541.99273660504 -2541.99326726272 Force two-norm initial, final = 143.26933 1.0637386 Force max component initial, final = 133.43252 0.90176394 Final line search alpha, max atom move = 0.00037245212 0.00033586390 Iterations, force evaluations = 13 14 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31658 | 0.31658 | 0.31658 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00041681 | 0.00041681 | 0.00041681 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001997 | | | 0.63 Nlocal: 600.000 ave 600 max 600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3597.00 ave 3597 max 3597 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: 46164.0 ave 46164 max 46164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46164 Ave neighs/atom = 76.940000 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 = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 6 30 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 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) = 4.654 | 4.654 | 4.654 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2541.9933 0 -2541.9933 878.52278 Loop time of 1.876e-06 on 1 procs for 0 steps with 600 atoms 159.9% 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 | | 1.876e-06 | | |100.00 Nlocal: 600.000 ave 600 max 600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3611.00 ave 3611 max 3611 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: 46344.0 ave 46344 max 46344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46344 Ave neighs/atom = 77.240000 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 = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 6 30 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 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) = 4.654 | 4.654 | 4.654 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 -2541.9933 -2541.9933 15.520245 88.881871 5.0956816 878.52278 878.52278 -203.04148 2937.7823 -99.172484 2.3795294 766.01838 Loop time of 1.51e-06 on 1 procs for 0 steps with 600 atoms 132.5% 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 | | 1.51e-06 | | |100.00 Nlocal: 600.000 ave 600 max 600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3611.00 ave 3611 max 3611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23172.0 ave 23172 max 23172 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 46344.0 ave 46344 max 46344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46344 Ave neighs/atom = 77.240000 Neighbor list builds = 0 Dangerous builds = 0 600 -2541.99326726272 eV 2.37952938748831 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07