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 = 3.6149251 3.6149251 3.6149251 Created orthogonal box = (0.0000000 -65.068652 0.0000000) to (46.010485 65.068652 5.1122761) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.2483374 6.0248751 5.1122761 Created 1294 atoms using lattice units in orthogonal box = (0.0000000 -65.068652 0.0000000) to (46.010485 65.068652 5.1122761) create_atoms CPU = 0.011 seconds 1294 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.2483374 6.0248751 5.1122761 Created 1298 atoms using lattice units in orthogonal box = (0.0000000 -65.068652 0.0000000) to (46.010485 65.068652 5.1122761) create_atoms CPU = 0.011 seconds 1298 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 13 35 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 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 2584 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_469343973171_005#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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 13 35 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 6.137 | 6.137 | 6.137 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7769.4989 0 -7769.4989 114792.79 53 0 -9128.1612 0 -9128.1612 -1359.1291 Loop time of 3.30848 on 1 procs for 53 steps with 2584 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 = -7769.49894231386 -9128.15247076495 -9128.16123660036 Force two-norm initial, final = 2762.3696 0.29715202 Force max component initial, final = 581.07118 0.042689670 Final line search alpha, max atom move = 1.0000000 0.042689670 Iterations, force evaluations = 53 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1514 | 3.1514 | 3.1514 | 0.0 | 95.25 Neigh | 0.10564 | 0.10564 | 0.10564 | 0.0 | 3.19 Comm | 0.026333 | 0.026333 | 0.026333 | 0.0 | 0.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02511 | | | 0.76 Nlocal: 2584.00 ave 2584 max 2584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11760.0 ave 11760 max 11760 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: 366384.0 ave 366384 max 366384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 366384 Ave neighs/atom = 141.78947 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 13 35 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 53 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.139 | 6.139 | 6.139 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53 0 -9128.1612 0 -9128.1612 -1359.1291 30610.675 56 0 -9128.2098 0 -9128.2098 -6.4253607 30580.63 Loop time of 0.267733 on 1 procs for 3 steps with 2584 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 = -9128.16123660038 -9128.20981792281 -9128.20982639017 Force two-norm initial, final = 63.831683 0.42928367 Force max component initial, final = 51.366177 0.29252184 Final line search alpha, max atom move = 0.0027641595 0.00080857701 Iterations, force evaluations = 3 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25966 | 0.25966 | 0.25966 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001887 | 0.001887 | 0.001887 | 0.0 | 0.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006183 | | | 2.31 Nlocal: 2584.00 ave 2584 max 2584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11783.0 ave 11783 max 11783 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: 366836.0 ave 366836 max 366836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 366836 Ave neighs/atom = 141.96440 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 13 35 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 6.277 | 6.277 | 6.277 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9128.2098 0 -9128.2098 -6.4253607 Loop time of 7.177e-06 on 1 procs for 0 steps with 2584 atoms 195.1% 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 | | 7.177e-06 | | |100.00 Nlocal: 2584.00 ave 2584 max 2584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11776.0 ave 11776 max 11776 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: 367040.0 ave 367040 max 367040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367040 Ave neighs/atom = 142.04334 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 13 35 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 6.277 | 6.277 | 6.277 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 -9128.2098 -9128.2098 46.052733 129.97719 5.1088585 -6.4253607 -6.4253607 -2.5641813 -1.3963791 -15.315522 2.3665349 1270.4019 Loop time of 7.377e-06 on 1 procs for 0 steps with 2584 atoms 271.1% 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 | | 7.377e-06 | | |100.00 Nlocal: 2584.00 ave 2584 max 2584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11776.0 ave 11776 max 11776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 183520.0 ave 183520 max 183520 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 367040.0 ave 367040 max 367040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367040 Ave neighs/atom = 142.04334 Neighbor list builds = 0 Dangerous builds = 0 2584 -9128.22274639017 eV 2.36653491080342 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04