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 = 2.8826503 2.8826503 2.8826503 Created orthogonal box = (0.0000000 -37.363418 0.0000000) to (21.571779 37.363418 4.9928967) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.6225241 4.4480259 4.9928967 Created 336 atoms using lattice units in orthogonal box = (0.0000000 -37.363418 0.0000000) to (21.571779 37.363418 4.9928967) create_atoms CPU = 0.003 seconds 336 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.6225241 4.4480259 4.9928967 Created 340 atoms using lattice units in orthogonal box = (0.0000000 -37.363418 0.0000000) to (21.571779 37.363418 4.9928967) create_atoms CPU = 0.002 seconds 340 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.329525, bins = 5 18 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 8.65905 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 676 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_331285495617_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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.329525, bins = 5 18 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65905 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) = 4.949 | 4.949 | 4.949 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1903.8339 0 -1903.8339 160292.8 391 0 -2619.5109 0 -2619.5109 24827.41 Loop time of 13.4993 on 1 procs for 391 steps with 676 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 = -1903.83391932858 -2619.50846119737 -2619.51085581725 Force two-norm initial, final = 778.78924 0.21096834 Force max component initial, final = 152.31314 0.032005796 Final line search alpha, max atom move = 1.0000000 0.032005796 Iterations, force evaluations = 391 759 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.093 | 13.093 | 13.093 | 0.0 | 96.99 Neigh | 0.2183 | 0.2183 | 0.2183 | 0.0 | 1.62 Comm | 0.10924 | 0.10924 | 0.10924 | 0.0 | 0.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0789 | | | 0.58 Nlocal: 676.000 ave 676 max 676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6066.00 ave 6066 max 6066 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: 152516.0 ave 152516 max 152516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 152516 Ave neighs/atom = 225.61538 Neighbor list builds = 10 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.329525, bins = 5 18 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65905 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.949 | 4.949 | 4.949 Mbytes Step Temp E_pair E_mol TotEng Press Volume 391 0 -2619.5109 0 -2619.5109 24827.41 8048.5035 427 0 -2626.7282 0 -2626.7282 -93.050086 8180.1049 Loop time of 0.734642 on 1 procs for 36 steps with 676 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 = -2619.51085581724 -2626.72675125944 -2626.72823039601 Force two-norm initial, final = 422.50947 3.1822015 Force max component initial, final = 343.21972 1.3562773 Final line search alpha, max atom move = 0.00018309866 0.00024833256 Iterations, force evaluations = 36 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69124 | 0.69124 | 0.69124 | 0.0 | 94.09 Neigh | 0.018631 | 0.018631 | 0.018631 | 0.0 | 2.54 Comm | 0.0057873 | 0.0057873 | 0.0057873 | 0.0 | 0.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01898 | | | 2.58 Nlocal: 676.000 ave 676 max 676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5944.00 ave 5944 max 5944 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: 150188.0 ave 150188 max 150188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 150188 Ave neighs/atom = 222.17160 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.329525, bins = 6 17 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65905 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) = 5.086 | 5.086 | 5.086 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2626.7282 0 -2626.7282 -93.050086 Loop time of 6.164e-06 on 1 procs for 0 steps with 676 atoms 178.5% 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 | | 6.164e-06 | | |100.00 Nlocal: 676.000 ave 676 max 676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5918.00 ave 5918 max 5918 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: 150222.0 ave 150222 max 150222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 150222 Ave neighs/atom = 222.22189 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.329525, bins = 6 17 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65905 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) = 5.086 | 5.086 | 5.086 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 -2626.7282 -2626.7282 21.798859 73.271882 5.1213891 -93.050086 -93.050086 247.76708 -254.43699 -272.48035 2.4049051 2527.3652 Loop time of 6.595e-06 on 1 procs for 0 steps with 676 atoms 333.6% 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 | | 6.595e-06 | | |100.00 Nlocal: 676.000 ave 676 max 676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5918.00 ave 5918 max 5918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75111.0 ave 75111 max 75111 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 150222.0 ave 150222 max 150222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 150222 Ave neighs/atom = 222.22189 Neighbor list builds = 0 Dangerous builds = 0 676 -2626.72823039602 eV 2.40490508113687 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:14