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 -30.845397 0.0000000) to (15.421267 30.845397 2.8636573) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.7223747 3.7223747 2.8636573 Created 117 atoms using lattice units in orthogonal box = (0.0000000 -30.845397 0.0000000) to (15.421267 30.845397 2.8636573) create_atoms CPU = 0.001 seconds 117 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.7223747 3.7223747 2.8636573 Created 117 atoms using lattice units in orthogonal box = (0.0000000 -30.845397 0.0000000) to (15.421267 30.845397 2.8636573) create_atoms CPU = 0.001 seconds 117 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 = 6 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 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 230 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_150993986463_000#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 = 6 21 1 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) = 4.405 | 4.405 | 4.405 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -970.50628 0 -970.50628 11356.106 17 0 -979.92284 0 -979.92284 -4353.4202 Loop time of 0.485506 on 1 procs for 17 steps with 230 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 = -970.506282971109 -979.92189778225 -979.922843999946 Force two-norm initial, final = 23.547807 0.096237192 Force max component initial, final = 8.5381653 0.024544671 Final line search alpha, max atom move = 1.0000000 0.024544671 Iterations, force evaluations = 17 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48277 | 0.48277 | 0.48277 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013802 | 0.0013802 | 0.0013802 | 0.0 | 0.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001352 | | | 0.28 Nlocal: 230.000 ave 230 max 230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2220.00 ave 2220 max 2220 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: 14824.0 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 64.452174 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 = 6 21 1 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 : 17 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.405 | 4.405 | 4.405 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17 0 -979.92284 0 -979.92284 -4353.4202 2724.3409 25 0 -979.99537 0 -979.99537 3465.4832 2711.8703 Loop time of 0.196469 on 1 procs for 8 steps with 230 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -979.922843999946 -979.995352022763 -979.995367805357 Force two-norm initial, final = 23.334742 0.42200158 Force max component initial, final = 22.623171 0.29734849 Final line search alpha, max atom move = 0.017982162 0.0053469686 Iterations, force evaluations = 8 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19407 | 0.19407 | 0.19407 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00052181 | 0.00052181 | 0.00052181 | 0.0 | 0.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001878 | | | 0.96 Nlocal: 230.000 ave 230 max 230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2220.00 ave 2220 max 2220 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: 14784.0 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 64.278261 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 = 6 21 1 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) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -979.99537 0 -979.99537 3465.4832 Loop time of 6.225e-06 on 1 procs for 0 steps with 230 atoms 176.7% 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 | | 6.225e-06 | | |100.00 Nlocal: 230.000 ave 230 max 230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2220.00 ave 2220 max 2220 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: 14824.0 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 64.452174 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 = 6 21 1 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) = 4.543 | 4.543 | 4.543 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 -979.99537 -979.99537 15.457284 61.690794 2.8439068 3465.4832 3465.4832 -176.08417 10719.299 -146.76484 2.2988628 214.34822 Loop time of 6.585e-06 on 1 procs for 0 steps with 230 atoms 197.4% 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 | | 6.585e-06 | | |100.00 Nlocal: 230.000 ave 230 max 230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2220.00 ave 2220 max 2220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7412.00 ave 7412 max 7412 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14824.0 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 64.452174 Neighbor list builds = 0 Dangerous builds = 0 230 -979.995367805357 eV 2.2988627743621 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01