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 = 4.0329885 4.0329885 4.0329885 Created orthogonal box = (0.0000000 -60.896791 0.0000000) to (43.060534 60.896791 5.7035070) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.7990317 6.9443709 5.7035070 Created 912 atoms using lattice units in orthogonal box = (0.0000000 -60.896791 0.0000000) to (43.060534 60.896791 5.7035070) create_atoms CPU = 0.003 seconds 912 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.7990317 6.9443709 5.7035070 Created 916 atoms using lattice units in orthogonal box = (0.0000000 -60.896791 0.0000000) to (43.060534 60.896791 5.7035070) create_atoms CPU = 0.002 seconds 916 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 7 18 1 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 13.7567 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 1828 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_140175748626_004#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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 7 18 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 13.7567 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) = 13.52 | 13.52 | 13.52 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5181.3641 0 -5181.3641 13823.631 134 0 -5330.3973 0 -5330.3973 2771.4292 Loop time of 13.928 on 1 procs for 134 steps with 1828 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 = -5181.36413113444 -5330.39205328035 -5330.3973432299 Force two-norm initial, final = 127.99288 0.22769369 Force max component initial, final = 22.706756 0.022538567 Final line search alpha, max atom move = 1.0000000 0.022538567 Iterations, force evaluations = 134 260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.732 | 13.732 | 13.732 | 0.0 | 98.59 Neigh | 0.10389 | 0.10389 | 0.10389 | 0.0 | 0.75 Comm | 0.061994 | 0.061994 | 0.061994 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03001 | | | 0.22 Nlocal: 1828.00 ave 1828 max 1828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19425.0 ave 19425 max 19425 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: 1.22091e+06 ave 1.22091e+06 max 1.22091e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1220912 Ave neighs/atom = 667.89497 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 7 18 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 13.7567 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.51 | 13.51 | 13.51 Mbytes Step Temp E_pair E_mol TotEng Press Volume 134 0 -5330.3973 0 -5330.3973 2771.4292 29912.024 139 0 -5330.697 0 -5330.697 1.011368 30020.756 Loop time of 0.4193 on 1 procs for 5 steps with 1828 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 = -5330.39734322989 -5330.69687274664 -5330.6969605879 Force two-norm initial, final = 135.24782 0.30956730 Force max component initial, final = 114.87168 0.096054515 Final line search alpha, max atom move = 0.00049020015 4.7085938e-05 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41358 | 0.41358 | 0.41358 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011869 | 0.0011869 | 0.0011869 | 0.0 | 0.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004531 | | | 1.08 Nlocal: 1828.00 ave 1828 max 1828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19335.0 ave 19335 max 19335 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: 1.22268e+06 ave 1.22268e+06 max 1.22268e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1222680 Ave neighs/atom = 668.86214 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 7 18 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 13.7567 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) = 13.02 | 13.02 | 13.02 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5330.697 0 -5330.697 1.011368 Loop time of 1.988e-06 on 1 procs for 0 steps with 1828 atoms 201.2% 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 | | 1.988e-06 | | |100.00 Nlocal: 1828.00 ave 1828 max 1828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19327.0 ave 19327 max 19327 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: 1.22046e+06 ave 1.22046e+06 max 1.22046e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1220464 Ave neighs/atom = 667.64989 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 7 18 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 13.7567 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) = 13.02 | 13.02 | 13.02 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 -5330.697 -5330.697 43.221416 121.56013 5.7138845 1.011368 1.011368 -2.576434 0.4748812 5.1356569 2.687486 1687.6247 Loop time of 2.146e-06 on 1 procs for 0 steps with 1828 atoms 279.6% 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 | | 2.146e-06 | | |100.00 Nlocal: 1828.00 ave 1828 max 1828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19327.0 ave 19327 max 19327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 610232.0 ave 610232 max 610232 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.22046e+06 ave 1.22046e+06 max 1.22046e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1220464 Ave neighs/atom = 667.64989 Neighbor list builds = 0 Dangerous builds = 0 1828 -5330.6969605879 eV 2.68748599457478 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:15