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 = 3.9946083 3.9946083 3.9946083 Created orthogonal box = (0.0000000 -70.558851 0.0000000) to (40.737172 70.558851 6.9188646) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.2672572 6.3322046 6.9188646 Created 1248 atoms using lattice units in orthogonal box = (0.0000000 -70.558851 0.0000000) to (40.737172 70.558851 6.9188646) create_atoms CPU = 0.009 seconds 1248 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.2672572 6.3322046 6.9188646 Created 1252 atoms using lattice units in orthogonal box = (0.0000000 -70.558851 0.0000000) to (40.737172 70.558851 6.9188646) create_atoms CPU = 0.009 seconds 1252 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 = 7.6000971 ghost atom cutoff = 7.6000971 binsize = 3.8000485, bins = 11 38 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 7.600097095572612 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 2496 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_623376124862_001#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 = 7.6000971 ghost atom cutoff = 7.6000971 binsize = 3.8000485, bins = 11 38 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.600097095572612 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) = 6.102 | 6.102 | 6.102 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7987.3498 0 -7987.3498 9947.4649 90 0 -8182.8212 0 -8182.8212 626.11711 Loop time of 9.65297 on 1 procs for 90 steps with 2496 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 = -7987.34984377463 -8182.81389096152 -8182.82117069196 Force two-norm initial, final = 170.30612 0.19355911 Force max component initial, final = 37.588876 0.019698641 Final line search alpha, max atom move = 1.0000000 0.019698641 Iterations, force evaluations = 90 150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.368 | 9.368 | 9.368 | 0.0 | 97.05 Neigh | 0.20853 | 0.20853 | 0.20853 | 0.0 | 2.16 Comm | 0.034805 | 0.034805 | 0.034805 | 0.0 | 0.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04165 | | | 0.43 Nlocal: 2496.00 ave 2496 max 2496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9148.00 ave 9148 max 9148 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: 328552.0 ave 328552 max 328552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 328552 Ave neighs/atom = 131.63141 Neighbor list builds = 5 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 = 7.6000971 ghost atom cutoff = 7.6000971 binsize = 3.8000485, bins = 11 38 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.600097095572612 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 90 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.105 | 6.105 | 6.105 Mbytes Step Temp E_pair E_mol TotEng Press Volume 90 0 -8182.8212 0 -8182.8212 626.11711 39774.727 92 0 -8182.8471 0 -8182.8471 -32.627188 39840.279 Loop time of 0.253959 on 1 procs for 2 steps with 2496 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 = -8182.82117069197 -8182.84270142966 -8182.84705679821 Force two-norm initial, final = 33.347340 1.6230963 Force max component initial, final = 31.375455 1.3459566 Final line search alpha, max atom move = 0.00010641171 0.00014322555 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25026 | 0.25026 | 0.25026 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00077322 | 0.00077322 | 0.00077322 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002922 | | | 1.15 Nlocal: 2496.00 ave 2496 max 2496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9267.00 ave 9267 max 9267 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: 328512.0 ave 328512 max 328512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 328512 Ave neighs/atom = 131.61538 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 = 7.6000971 ghost atom cutoff = 7.6000971 binsize = 3.8000485, bins = 11 38 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.600097095572612 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) = 6.243 | 6.243 | 6.243 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8182.8471 0 -8182.8471 -32.627188 Loop time of 6.374e-06 on 1 procs for 0 steps with 2496 atoms 204.0% 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 | | 6.374e-06 | | |100.00 Nlocal: 2496.00 ave 2496 max 2496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9261.00 ave 9261 max 9261 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: 328392.0 ave 328392 max 328392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 328392 Ave neighs/atom = 131.56731 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 = 7.6000971 ghost atom cutoff = 7.6000971 binsize = 3.8000485, bins = 11 38 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.600097095572612 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) = 6.243 | 6.243 | 6.243 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 -8182.8471 -8182.8471 40.805479 141.0846 6.9202899 -32.627188 -32.627188 -34.396634 -54.114936 -9.3699947 2.5620183 1169.841 Loop time of 6.976e-06 on 1 procs for 0 steps with 2496 atoms 243.7% 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 | | 6.976e-06 | | |100.00 Nlocal: 2496.00 ave 2496 max 2496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9261.00 ave 9261 max 9261 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 164196.0 ave 164196 max 164196 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 328392.0 ave 328392 max 328392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 328392 Ave neighs/atom = 131.56731 Neighbor list builds = 0 Dangerous builds = 0 2496 -8182.84705679821 eV 2.56201832137466 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:10