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 = 3.5200000 3.5200000 3.5200000 Created orthogonal box = (0.0000000 -45.627935 0.0000000) to (26.341268 45.627935 6.0968188) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6445574 5.4314779 6.0968188 Created 676 atoms using lattice units in orthogonal box = (0.0000000 -45.627935 0.0000000) to (26.341268 45.627935 6.0968188) create_atoms CPU = 0.004 seconds 676 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6445574 5.4314779 6.0968188 Created 676 atoms using lattice units in orthogonal box = (0.0000000 -45.627935 0.0000000) to (26.341268 45.627935 6.0968188) create_atoms CPU = 0.004 seconds 676 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 = 9 31 3 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 16 atoms, new total = 1336 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_444394830472_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 = 9 31 3 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) = 5.053 | 5.053 | 5.053 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5845.0435 0 -5845.0435 16604.292 30 0 -5905.0506 0 -5905.0506 5755.83 Loop time of 3.11368 on 1 procs for 30 steps with 1336 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 = -5845.04352721198 -5905.04645789182 -5905.05061782221 Force two-norm initial, final = 101.00022 0.91659828 Force max component initial, final = 19.989555 0.18927908 Final line search alpha, max atom move = 1.0000000 0.18927908 Iterations, force evaluations = 30 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.097 | 3.097 | 3.097 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0076645 | 0.0076645 | 0.0076645 | 0.0 | 0.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008999 | | | 0.29 Nlocal: 1336.00 ave 1336 max 1336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5246.00 ave 5246 max 5246 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: 103776.0 ave 103776 max 103776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 103776 Ave neighs/atom = 77.676647 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 9 31 3 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 : 30 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.052 | 5.052 | 5.052 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30 0 -5905.0506 0 -5905.0506 5755.83 14655.505 32 0 -5905.1009 0 -5905.1009 1717.9339 14688.676 Loop time of 0.195932 on 1 procs for 2 steps with 1336 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 = -5905.05061782221 -5905.09922372225 -5905.10089632299 Force two-norm initial, final = 63.018196 2.0719208 Force max component initial, final = 47.742044 1.7177538 Final line search alpha, max atom move = 9.9972487e-05 0.00017172812 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19384 | 0.19384 | 0.19384 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00042755 | 0.00042755 | 0.00042755 | 0.0 | 0.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001666 | | | 0.85 Nlocal: 1336.00 ave 1336 max 1336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5210.00 ave 5210 max 5210 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: 103728.0 ave 103728 max 103728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 103728 Ave neighs/atom = 77.640719 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 = 9 31 3 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) = 5.190 | 5.190 | 5.190 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5905.1009 0 -5905.1009 1717.9339 Loop time of 6.525e-06 on 1 procs for 0 steps with 1336 atoms 214.6% 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 | | 6.525e-06 | | |100.00 Nlocal: 1336.00 ave 1336 max 1336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5210.00 ave 5210 max 5210 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: 103728.0 ave 103728 max 103728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 103728 Ave neighs/atom = 77.640719 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 = 9 31 3 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) = 5.190 | 5.190 | 5.190 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 -5905.1009 -5905.1009 26.374764 91.255869 6.1028582 1717.9339 1717.9339 76.856101 5264.4961 -187.55066 2.2654886 860.63959 Loop time of 6.816e-06 on 1 procs for 0 steps with 1336 atoms 278.8% 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 | | 6.816e-06 | | |100.00 Nlocal: 1336.00 ave 1336 max 1336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5210.00 ave 5210 max 5210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51864.0 ave 51864 max 51864 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 103728.0 ave 103728 max 103728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 103728 Ave neighs/atom = 77.640719 Neighbor list builds = 0 Dangerous builds = 0 1336 -5905.10089632299 eV 2.26548862027153 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03