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 = 4.0446508 4.0446508 4.0446508 Created orthogonal box = (0.0000000 -47.856953 0.0000000) to (58.612558 47.856953 9.9073306) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.6985781 6.1530369 6.6048871 Created 1668 atoms using lattice units in orthogonal box = (0.0000000 -47.856953 0.0000000) to (58.612558 47.856953 9.9073306) create_atoms CPU = 0.002 seconds 1668 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.6985781 6.1530369 6.6048871 Created 1692 atoms using lattice units in orthogonal box = (0.0000000 -47.856953 0.0000000) to (58.612558 47.856953 9.9073306) create_atoms CPU = 0.002 seconds 1692 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 18 29 3 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 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 3360 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_618133763375_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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 18 29 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.612 | 5.612 | 5.612 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10716.421 0 -10716.421 28879.044 96 0 -11254.245 0 -11254.245 3863.9569 Loop time of 16.0657 on 1 procs for 96 steps with 3360 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 = -10716.4207731801 -11254.2355434654 -11254.2448772079 Force two-norm initial, final = 317.08699 0.24231234 Force max component initial, final = 34.840527 0.018738343 Final line search alpha, max atom move = 1.0000000 0.018738343 Iterations, force evaluations = 96 137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.908 | 15.908 | 15.908 | 0.0 | 99.02 Neigh | 0.11415 | 0.11415 | 0.11415 | 0.0 | 0.71 Comm | 0.015897 | 0.015897 | 0.015897 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02792 | | | 0.17 Nlocal: 3360.00 ave 3360 max 3360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7716.00 ave 7716 max 7716 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: 260482.0 ave 260482 max 260482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 260482 Ave neighs/atom = 77.524405 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 18 29 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 96 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.614 | 5.614 | 5.614 Mbytes Step Temp E_pair E_mol TotEng Press Volume 96 0 -11254.245 0 -11254.245 3863.9569 55580.491 105 0 -11255.321 0 -11255.321 26.651595 55846.695 Loop time of 1.22064 on 1 procs for 9 steps with 3360 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 = -11254.2448772079 -11255.3168874641 -11255.3210107819 Force two-norm initial, final = 293.27269 1.7061054 Force max component initial, final = 278.62591 1.0425354 Final line search alpha, max atom move = 9.9385373e-05 0.00010361277 Iterations, force evaluations = 9 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2139 | 1.2139 | 1.2139 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00077145 | 0.00077145 | 0.00077145 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005939 | | | 0.49 Nlocal: 3360.00 ave 3360 max 3360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7989.00 ave 7989 max 7989 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: 260472.0 ave 260472 max 260472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 260472 Ave neighs/atom = 77.521429 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 18 29 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.752 | 5.752 | 5.752 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11255.321 0 -11255.321 26.651595 Loop time of 2.623e-06 on 1 procs for 0 steps with 3360 atoms 152.5% 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 | | 2.623e-06 | | |100.00 Nlocal: 3360.00 ave 3360 max 3360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7989.00 ave 7989 max 7989 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: 260134.0 ave 260134 max 260134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 260134 Ave neighs/atom = 77.420833 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 18 29 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.752 | 5.752 | 5.752 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 -11255.321 -11255.321 58.56457 96.527385 9.8789771 26.651595 26.651595 29.884635 26.219169 23.850981 2.6143009 1855.9074 Loop time of 2.896e-06 on 1 procs for 0 steps with 3360 atoms 276.2% 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 | | 2.896e-06 | | |100.00 Nlocal: 3360.00 ave 3360 max 3360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7989.00 ave 7989 max 7989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 130067.0 ave 130067 max 130067 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 260134.0 ave 260134 max 260134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 260134 Ave neighs/atom = 77.420833 Neighbor list builds = 0 Dangerous builds = 0 3360 -11255.3210107819 eV 2.61430093361367 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:18