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 = 2.8636573 2.8636573 2.8636573 Created orthogonal box = (0.0000000 -32.019526 0.0000000) to (6.4033325 32.019526 2.8636573) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.8419995 3.8419995 2.8636573 Created 51 atoms using lattice units in orthogonal box = (0.0000000 -32.019526 0.0000000) to (6.4033325 32.019526 2.8636573) create_atoms CPU = 0.001 seconds 51 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.8419995 3.8419995 2.8636573 Created 51 atoms using lattice units in orthogonal box = (0.0000000 -32.019526 0.0000000) to (6.4033325 32.019526 2.8636573) create_atoms CPU = 0.001 seconds 51 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 3 23 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 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 98 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_856956178669_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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 3 23 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 4.359 | 4.359 | 4.359 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -416.06793 0 -416.06793 -12102.412 34 0 -417.68551 0 -417.68551 -24210.08 Loop time of 0.418629 on 1 procs for 34 steps with 98 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -416.067926141169 -417.685192019339 -417.685511818626 Force two-norm initial, final = 2.8104291 0.047592326 Force max component initial, final = 1.5194434 0.0097963588 Final line search alpha, max atom move = 1.0000000 0.0097963588 Iterations, force evaluations = 34 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41468 | 0.41468 | 0.41468 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021861 | 0.0021861 | 0.0021861 | 0.0 | 0.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001762 | | | 0.42 Nlocal: 98.0000 ave 98 max 98 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1279.00 ave 1279 max 1279 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: 5616.00 ave 5616 max 5616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5616 Ave neighs/atom = 57.306122 Neighbor list builds = 0 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 3 23 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 34 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.359 | 4.359 | 4.359 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34 0 -417.68551 0 -417.68551 -24210.08 1174.2809 45 0 -417.81269 0 -417.81269 -2753.8121 1158.9941 Loop time of 0.0898246 on 1 procs for 11 steps with 98 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 = -417.685511818626 -417.812435215456 -417.812689989173 Force two-norm initial, final = 25.231019 0.14844742 Force max component initial, final = 20.229656 0.048551328 Final line search alpha, max atom move = 0.0020420484 9.9144163e-05 Iterations, force evaluations = 11 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.088069 | 0.088069 | 0.088069 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00037905 | 0.00037905 | 0.00037905 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001376 | | | 1.53 Nlocal: 98.0000 ave 98 max 98 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1279.00 ave 1279 max 1279 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: 5658.00 ave 5658 max 5658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5658 Ave neighs/atom = 57.734694 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 3 23 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 4.497 | 4.497 | 4.497 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -417.81269 0 -417.81269 -2753.8121 Loop time of 6.335e-06 on 1 procs for 0 steps with 98 atoms 142.1% 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 | | 6.335e-06 | | |100.00 Nlocal: 98.0000 ave 98 max 98 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1279.00 ave 1279 max 1279 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: 5662.00 ave 5662 max 5662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5662 Ave neighs/atom = 57.775510 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 3 23 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 4.497 | 4.497 | 4.497 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 -417.81269 -417.81269 6.3873655 64.039052 2.8334435 -2753.8121 -2753.8121 -66.949288 -8187.2096 -7.2775308 2.3889573 77.824983 Loop time of 6.545e-06 on 1 procs for 0 steps with 98 atoms 168.1% 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 | | 6.545e-06 | | |100.00 Nlocal: 98.0000 ave 98 max 98 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1279.00 ave 1279 max 1279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2831.00 ave 2831 max 2831 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5662.00 ave 5662 max 5662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5662 Ave neighs/atom = 57.775510 Neighbor list builds = 0 Dangerous builds = 0 98 -417.812689989173 eV 2.3889572669802 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00