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 -64.881787 0.0000000) to (45.875803 64.881787 5.0973115) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.2300473 6.0072392 5.0973115 Created 1299 atoms using lattice units in orthogonal box = (0.0000000 -64.881787 0.0000000) to (45.875803 64.881787 5.0973115) create_atoms CPU = 0.003 seconds 1299 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.2300473 6.0072392 5.0973115 Created 1299 atoms using lattice units in orthogonal box = (0.0000000 -64.881787 0.0000000) to (45.875803 64.881787 5.0973115) create_atoms CPU = 0.003 seconds 1299 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 ghost atom cutoff = 6 binsize = 3, bins = 16 44 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 31 atoms, new total = 2567 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_492310898779_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 ghost atom cutoff = 6 binsize = 3, bins = 16 44 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 5.707 | 5.707 | 5.707 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10831.469 0 -10831.469 -3115.028 886 0 -10942.645 0 -10942.645 -25062.239 Loop time of 151.37 on 1 procs for 886 steps with 2567 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 = -10831.4689053341 -10942.636016707 -10942.6452767588 Force two-norm initial, final = 26.381296 0.28902159 Force max component initial, final = 5.1081056 0.056800728 Final line search alpha, max atom move = 1.0000000 0.056800728 Iterations, force evaluations = 886 1595 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 150.4 | 150.4 | 150.4 | 0.0 | 99.36 Neigh | 0.51676 | 0.51676 | 0.51676 | 0.0 | 0.34 Comm | 0.2294 | 0.2294 | 0.2294 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2212 | | | 0.15 Nlocal: 2567.00 ave 2567 max 2567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9293.00 ave 9293 max 9293 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: 167346.0 ave 167346 max 167346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167346 Ave neighs/atom = 65.191274 Neighbor list builds = 34 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 ghost atom cutoff = 6 binsize = 3, bins = 16 44 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.322 | 5.322 | 5.322 Mbytes Step Temp E_pair E_mol TotEng Press Volume 886 0 -10942.645 0 -10942.645 -25062.239 30344.337 913 0 -10960.858 0 -10960.858 8282.842 29700.526 Loop time of 2.73508 on 1 procs for 27 steps with 2567 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 = -10942.6452767588 -10960.8477356225 -10960.8579736762 Force two-norm initial, final = 1372.1590 2.2565770 Force max component initial, final = 1362.8669 1.4877160 Final line search alpha, max atom move = 4.3035359e-05 6.4024391e-05 Iterations, force evaluations = 27 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7166 | 2.7166 | 2.7166 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0024536 | 0.0024536 | 0.0024536 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01607 | | | 0.59 Nlocal: 2567.00 ave 2567 max 2567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9318.00 ave 9318 max 9318 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: 167300.0 ave 167300 max 167300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167300 Ave neighs/atom = 65.173354 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 ghost atom cutoff = 6 binsize = 3, bins = 16 44 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 5.461 | 5.461 | 5.461 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10960.858 0 -10960.858 8282.842 Loop time of 2.165e-06 on 1 procs for 0 steps with 2567 atoms 184.8% 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 | | 2.165e-06 | | |100.00 Nlocal: 2567.00 ave 2567 max 2567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9483.00 ave 9483 max 9483 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: 168176.0 ave 168176 max 168176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168176 Ave neighs/atom = 65.514608 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 ghost atom cutoff = 6 binsize = 3, bins = 16 44 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 5.461 | 5.461 | 5.461 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 -10960.858 -10960.858 46.120768 129.76357 4.9626633 8282.842 8282.842 -61.34331 24988.003 -78.133968 2.2990934 4651.9973 Loop time of 2.658e-06 on 1 procs for 0 steps with 2567 atoms 263.4% 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 | | 2.658e-06 | | |100.00 Nlocal: 2567.00 ave 2567 max 2567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9483.00 ave 9483 max 9483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 84088.0 ave 84088 max 84088 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168176.0 ave 168176 max 168176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168176 Ave neighs/atom = 65.514608 Neighbor list builds = 0 Dangerous builds = 0 2567 -10960.8579736762 eV 2.29909344973885 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:02:34