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 = 3.1409628 3.1409628 3.1409628 Created orthogonal box = (0.0000000 -60.090157 0.0000000) to (34.693068 60.090157 5.4403072) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.1186494 4.5970612 5.4403072 Created 731 atoms using lattice units in orthogonal box = (0.0000000 -60.090157 0.0000000) to (34.693068 60.090157 5.4403072) create_atoms CPU = 0.002 seconds 731 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.1186494 4.5970612 5.4403072 Created 734 atoms using lattice units in orthogonal box = (0.0000000 -60.090157 0.0000000) to (34.693068 60.090157 5.4403072) create_atoms CPU = 0.001 seconds 734 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 = 11.54372 ghost atom cutoff = 11.54372 binsize = 5.77186, bins = 7 21 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 11.54372 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 1465 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_666830945336_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 = 11.54372 ghost atom cutoff = 11.54372 binsize = 5.77186, bins = 7 21 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.54372 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) = 7.158 | 7.158 | 7.158 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7663.8463 0 -7663.8463 177254.67 585 0 -9945.7765 0 -9945.7765 3874.3955 Loop time of 31.7615 on 1 procs for 585 steps with 1465 atoms 98.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7663.84630812329 -9945.76724863061 -9945.77653653489 Force two-norm initial, final = 3747.9114 0.66147967 Force max component initial, final = 1256.2403 0.20869650 Final line search alpha, max atom move = 0.28807540 0.060120328 Iterations, force evaluations = 585 1143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.831 | 30.831 | 30.831 | 0.0 | 97.07 Neigh | 0.65126 | 0.65126 | 0.65126 | 0.0 | 2.05 Comm | 0.1817 | 0.1817 | 0.1817 | 0.0 | 0.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.09785 | | | 0.31 Nlocal: 1465.00 ave 1465 max 1465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13818.0 ave 13818 max 13818 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: 603966.0 ave 603966 max 603966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 603966 Ave neighs/atom = 412.26348 Neighbor list builds = 20 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 = 11.54372 ghost atom cutoff = 11.54372 binsize = 5.77186, bins = 7 21 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.54372 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.160 | 7.160 | 7.160 Mbytes Step Temp E_pair E_mol TotEng Press Volume 585 0 -9945.7765 0 -9945.7765 3874.3955 22682.946 604 0 -9963.3845 0 -9963.3845 -70.029257 22692.043 Loop time of 0.597494 on 1 procs for 19 steps with 1465 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 = -9945.77653653488 -9963.38237348641 -9963.38449930709 Force two-norm initial, final = 1578.6134 7.6856043 Force max component initial, final = 1308.3156 2.7199326 Final line search alpha, max atom move = 0.00011422485 0.00031068389 Iterations, force evaluations = 19 20 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55079 | 0.55079 | 0.55079 | 0.0 | 92.18 Neigh | 0.033254 | 0.033254 | 0.033254 | 0.0 | 5.57 Comm | 0.002495 | 0.002495 | 0.002495 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01096 | | | 1.83 Nlocal: 1465.00 ave 1465 max 1465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13679.0 ave 13679 max 13679 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: 607128.0 ave 607128 max 607128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 607128 Ave neighs/atom = 414.42184 Neighbor list builds = 1 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 = 11.54372 ghost atom cutoff = 11.54372 binsize = 5.77186, bins = 6 21 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.54372 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) = 7.294 | 7.294 | 7.294 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9963.3845 0 -9963.3845 -70.029257 Loop time of 2.132e-06 on 1 procs for 0 steps with 1465 atoms 187.6% 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 | | 2.132e-06 | | |100.00 Nlocal: 1465.00 ave 1465 max 1465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13345.0 ave 13345 max 13345 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: 608196.0 ave 608196 max 608196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 608196 Ave neighs/atom = 415.15085 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 = 11.54372 ghost atom cutoff = 11.54372 binsize = 5.77186, bins = 6 21 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.54372 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) = 7.294 | 7.294 | 7.294 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 -9963.3845 -9963.3845 34.566696 118.52258 5.5387864 -70.029257 -70.029257 -153.70605 139.13598 -195.51771 2.4179183 7925.5192 Loop time of 2.772e-06 on 1 procs for 0 steps with 1465 atoms 252.5% 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 | | 2.772e-06 | | |100.00 Nlocal: 1465.00 ave 1465 max 1465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13345.0 ave 13345 max 13345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 304098.0 ave 304098 max 304098 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 608196.0 ave 608196 max 608196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 608196 Ave neighs/atom = 415.15085 Neighbor list builds = 0 Dangerous builds = 0 1465 -9963.3844993071 eV 2.41791831358566 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:32