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 = 3.6150004 3.6150004 3.6150004 Created orthogonal box = (0.0000000 -63.853638 0.0000000) to (36.865915 63.853638 6.2613643) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6716792 5.7304547 6.2613643 Created 1246 atoms using lattice units in orthogonal box = (0.0000000 -63.853638 0.0000000) to (36.865915 63.853638 6.2613643) create_atoms CPU = 0.008 seconds 1246 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6716792 5.7304547 6.2613643 Created 1250 atoms using lattice units in orthogonal box = (0.0000000 -63.853638 0.0000000) to (36.865915 63.853638 6.2613643) create_atoms CPU = 0.008 seconds 1250 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 = 6.4274532 ghost atom cutoff = 6.4274532 binsize = 3.2137266, bins = 12 40 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 6.427453175 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 2 atoms, new total = 2494 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_762798677854_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 = 6.4274532 ghost atom cutoff = 6.4274532 binsize = 3.2137266, bins = 12 40 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.427453175 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) = 5.706 | 5.706 | 5.706 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7679.5114 0 -7679.5114 112602.34 95 0 -8744.3106 0 -8744.3106 6967.0045 Loop time of 4.13724 on 1 procs for 95 steps with 2494 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 = -7679.51142776236 -8744.30289252442 -8744.31055675153 Force two-norm initial, final = 2342.8987 0.22224003 Force max component initial, final = 506.84798 0.027499732 Final line search alpha, max atom move = 1.0000000 0.027499732 Iterations, force evaluations = 95 166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9044 | 3.9044 | 3.9044 | 0.0 | 94.37 Neigh | 0.14866 | 0.14866 | 0.14866 | 0.0 | 3.59 Comm | 0.037088 | 0.037088 | 0.037088 | 0.0 | 0.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04713 | | | 1.14 Nlocal: 2494.00 ave 2494 max 2494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8597.00 ave 8597 max 8597 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: 214240.0 ave 214240 max 214240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214240 Ave neighs/atom = 85.902165 Neighbor list builds = 4 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 = 6.4274532 ghost atom cutoff = 6.4274532 binsize = 3.2137266, bins = 12 40 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.427453175 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 95 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.706 | 5.706 | 5.706 Mbytes Step Temp E_pair E_mol TotEng Press Volume 95 0 -8744.3106 0 -8744.3106 6967.0045 29478.788 100 0 -8744.6858 0 -8744.6858 -39.804643 29619.358 Loop time of 0.170992 on 1 procs for 5 steps with 2494 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 = -8744.31055675151 -8744.68555204836 -8744.68580293745 Force two-norm initial, final = 231.24844 1.9380465 Force max component initial, final = 179.98525 1.5481294 Final line search alpha, max atom move = 0.00023838412 0.00036904947 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16338 | 0.16338 | 0.16338 | 0.0 | 95.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014097 | 0.0014097 | 0.0014097 | 0.0 | 0.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006207 | | | 3.63 Nlocal: 2494.00 ave 2494 max 2494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8579.00 ave 8579 max 8579 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: 214246.0 ave 214246 max 214246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214246 Ave neighs/atom = 85.904571 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 = 6.4274532 ghost atom cutoff = 6.4274532 binsize = 3.2137266, bins = 12 40 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.427453175 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) = 5.844 | 5.844 | 5.844 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8744.6858 0 -8744.6858 -39.804643 Loop time of 6.575e-06 on 1 procs for 0 steps with 2494 atoms 182.5% 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 | | 6.575e-06 | | |100.00 Nlocal: 2494.00 ave 2494 max 2494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8579.00 ave 8579 max 8579 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: 214110.0 ave 214110 max 214110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214110 Ave neighs/atom = 85.850040 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 = 6.4274532 ghost atom cutoff = 6.4274532 binsize = 3.2137266, bins = 12 40 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.427453175 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) = 5.844 | 5.844 | 5.844 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 -8744.6858 -8744.6858 36.895044 128.15762 6.2641649 -39.804643 -39.804643 -83.807909 -56.612776 21.006755 2.2065848 944.3478 Loop time of 7.487e-06 on 1 procs for 0 steps with 2494 atoms 267.1% 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 | | 7.487e-06 | | |100.00 Nlocal: 2494.00 ave 2494 max 2494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8579.00 ave 8579 max 8579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107055.0 ave 107055 max 107055 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214110.0 ave 214110 max 214110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214110 Ave neighs/atom = 85.850040 Neighbor list builds = 0 Dangerous builds = 0 2494 -8744.68580293745 eV 2.20658484245566 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05