LAMMPS (23 Jun 2022) 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 = 4.072935 4.072935 4.072935 Created orthogonal box = (0 -60.273934 0) to (49.213461 60.273934 9.9766126) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.067413 5.7796923 6.6510751 Created 1750 atoms using lattice units in orthogonal box = (0 -60.273934 0) to (49.213461 60.273934 9.9766126) create_atoms CPU = 0.001 seconds 1750 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.067413 5.7796923 6.6510751 Created 1758 atoms using lattice units in orthogonal box = (0 -60.273934 0) to (49.213461 60.273934 9.9766126) create_atoms CPU = 0.001 seconds 1758 atoms in group lower Displacing atoms ... System init for delete_atoms ... Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 16 38 4 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 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 3508 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_774911580446_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:187) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 16 38 4 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 5.639 | 5.639 | 5.639 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12229.87 0 -12229.87 89739.807 27 0 -13741.228 0 -13741.228 10002.326 Loop time of 1.16923 on 1 procs for 27 steps with 3508 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12229.8701245361 -13741.2147447522 -13741.2276799032 Force two-norm initial, final = 1707.3818 0.38947297 Force max component initial, final = 278.06694 0.1009273 Final line search alpha, max atom move = 1 0.1009273 Iterations, force evaluations = 27 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1646 | 1.1646 | 1.1646 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0016427 | 0.0016427 | 0.0016427 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003002 | | | 0.26 Nlocal: 3508 ave 3508 max 3508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7938 ave 7938 max 7938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272134 ave 272134 max 272134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272134 Ave neighs/atom = 77.575257 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:187) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 16 38 4 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 27 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.64 | 5.64 | 5.64 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27 0 -13741.228 0 -13741.228 10002.326 59187.031 37 0 -13743.061 0 -13743.061 41.444382 59511.147 Loop time of 0.346876 on 1 procs for 10 steps with 3508 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13741.2276799032 -13743.0609808315 -13743.061254949 Force two-norm initial, final = 673.30797 4.8515174 Force max component initial, final = 540.26384 4.7438935 Final line search alpha, max atom move = 0.0001571612 0.00074555598 Iterations, force evaluations = 10 13 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33482 | 0.33482 | 0.33482 | 0.0 | 96.53 Neigh | 0.0090304 | 0.0090304 | 0.0090304 | 0.0 | 2.60 Comm | 0.00047702 | 0.00047702 | 0.00047702 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002544 | | | 0.73 Nlocal: 3508 ave 3508 max 3508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7923 ave 7923 max 7923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 266122 ave 266122 max 266122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266122 Ave neighs/atom = 75.86146 Neighbor list builds = 1 Dangerous builds = 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 16 38 4 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 5.898 | 5.898 | 5.898 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13743.061 0 -13743.061 41.444382 Loop time of 4.71e-07 on 1 procs for 0 steps with 3508 atoms 212.3% 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 | | 4.71e-07 | | |100.00 Nlocal: 3508 ave 3508 max 3508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7923 ave 7923 max 7923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 266128 ave 266128 max 266128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266128 Ave neighs/atom = 75.86317 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 16 38 4 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 5.898 | 5.898 | 5.898 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 -13743.061 -13743.061 49.09852 121.57592 9.9697064 41.444382 41.444382 -3.6129528 0.3180213 127.62808 2.5904708 2146.8447 Loop time of 6.61e-07 on 1 procs for 0 steps with 3508 atoms 302.6% 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 | | 6.61e-07 | | |100.00 Nlocal: 3508 ave 3508 max 3508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7923 ave 7923 max 7923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133064 ave 133064 max 133064 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 266128 ave 266128 max 266128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266128 Ave neighs/atom = 75.86317 Neighbor list builds = 0 Dangerous builds = 0 3508 -13743.061254949 eV 2.59047082613751 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01