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 = 3.3116877 3.3116877 3.3116877 Created orthogonal box = (0.0000000 -43.432377 0.0000000) to (30.711328 43.432377 4.6834336) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7137354 5.5553040 4.6834336 Created 688 atoms using lattice units in orthogonal box = (0.0000000 -43.432377 0.0000000) to (30.711328 43.432377 4.6834336) create_atoms CPU = 0.002 seconds 688 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7137354 5.5553040 4.6834336 Created 696 atoms using lattice units in orthogonal box = (0.0000000 -43.432377 0.0000000) to (30.711328 43.432377 4.6834336) create_atoms CPU = 0.002 seconds 696 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 24 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 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 1384 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_255315407910_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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 24 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 5.506 | 5.506 | 5.506 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3937.1757 0 -3937.1757 335733.34 170 0 -5367.9658 0 -5367.9658 239906.6 Loop time of 4.28657 on 1 procs for 170 steps with 1384 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 = -3937.17573673653 -5367.96121505558 -5367.96575392022 Force two-norm initial, final = 495.05667 0.41860326 Force max component initial, final = 81.189857 0.027992352 Final line search alpha, max atom move = 1.0000000 0.027992352 Iterations, force evaluations = 170 324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.192 | 4.192 | 4.192 | 0.0 | 97.79 Neigh | 0.045349 | 0.045349 | 0.045349 | 0.0 | 1.06 Comm | 0.027514 | 0.027514 | 0.027514 | 0.0 | 0.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02174 | | | 0.51 Nlocal: 1384.00 ave 1384 max 1384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8936.00 ave 8936 max 8936 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: 268192.0 ave 268192 max 268192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 268192 Ave neighs/atom = 193.78035 Neighbor list builds = 3 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 24 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.506 | 5.506 | 5.506 Mbytes Step Temp E_pair E_mol TotEng Press Volume 170 0 -5367.9658 0 -5367.9658 239906.6 12494.145 838 0 -5593.1124 0 -5593.1124 -247.12813 15028.433 Loop time of 8.26443 on 1 procs for 668 steps with 1384 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 = -5367.96575392017 -5593.10694090952 -5593.1124098006 Force two-norm initial, final = 3383.6660 13.769243 Force max component initial, final = 2508.8346 10.944640 Final line search alpha, max atom move = 8.5416148e-05 0.00093484901 Iterations, force evaluations = 668 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8494 | 7.8494 | 7.8494 | 0.0 | 94.98 Neigh | 0.13586 | 0.13586 | 0.13586 | 0.0 | 1.64 Comm | 0.046733 | 0.046733 | 0.046733 | 0.0 | 0.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2324 | | | 2.81 Nlocal: 1384.00 ave 1384 max 1384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7488.00 ave 7488 max 7488 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: 226560.0 ave 226560 max 226560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226560 Ave neighs/atom = 163.69942 Neighbor list builds = 10 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 22 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 5.633 | 5.633 | 5.633 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5593.1124 0 -5593.1124 -247.12813 Loop time of 2.015e-06 on 1 procs for 0 steps with 1384 atoms 198.5% 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 | | 2.015e-06 | | |100.00 Nlocal: 1384.00 ave 1384 max 1384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7504.00 ave 7504 max 7504 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: 228576.0 ave 228576 max 228576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 228576 Ave neighs/atom = 165.15607 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 22 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 5.633 | 5.633 | 5.633 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 -5593.1124 -5593.1124 31.852565 82.496892 5.7191529 -247.12813 -247.12813 287.1808 396.27278 -1424.838 2.2563041 3827.0487 Loop time of 2.392e-06 on 1 procs for 0 steps with 1384 atoms 250.8% 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 | | 2.392e-06 | | |100.00 Nlocal: 1384.00 ave 1384 max 1384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7504.00 ave 7504 max 7504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114288.0 ave 114288 max 114288 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 228576.0 ave 228576 max 228576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 228576 Ave neighs/atom = 165.15607 Neighbor list builds = 0 Dangerous builds = 0 1384 -5593.1124098006 eV 2.25630405854646 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:13