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 = 3.5226425 3.5226425 3.5226425 Created orthogonal box = (0.0000000 -41.680468 0.0000000) to (51.047940 41.680468 8.6286767) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.8340502 5.3589173 5.7524511 Created 1662 atoms using lattice units in orthogonal box = (0.0000000 -41.680468 0.0000000) to (51.047940 41.680468 8.6286767) create_atoms CPU = 0.003 seconds 1662 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.8340502 5.3589173 5.7524511 Created 1686 atoms using lattice units in orthogonal box = (0.0000000 -41.680468 0.0000000) to (51.047940 41.680468 8.6286767) create_atoms CPU = 0.003 seconds 1686 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 = 11.75476 ghost atom cutoff = 11.75476 binsize = 5.87738, bins = 9 15 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 11.75476 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 3348 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_381861218831_004#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 = 11.75476 ghost atom cutoff = 11.75476 binsize = 5.87738, bins = 9 15 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.75476 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) = 17.30 | 17.30 | 17.30 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13301.945 0 -13301.945 50416.757 98 0 -14110.525 0 -14110.525 785.29876 Loop time of 15.3144 on 1 procs for 98 steps with 3348 atoms 93.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13301.9448997774 -14110.5126034257 -14110.5249614293 Force two-norm initial, final = 503.46351 0.52890240 Force max component initial, final = 53.084764 0.097684521 Final line search alpha, max atom move = 0.93433240 0.091269813 Iterations, force evaluations = 98 164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.632 | 14.632 | 14.632 | 0.0 | 95.55 Neigh | 0.60103 | 0.60103 | 0.60103 | 0.0 | 3.92 Comm | 0.047791 | 0.047791 | 0.047791 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0334 | | | 0.22 Nlocal: 3348.00 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19732.0 ave 19732 max 19732 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: 2.08073e+06 ave 2.08073e+06 max 2.08073e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2080726 Ave neighs/atom = 621.48327 Neighbor list builds = 5 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 = 11.75476 ghost atom cutoff = 11.75476 binsize = 5.87738, bins = 9 15 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.75476 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 98 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 17.30 | 17.30 | 17.30 Mbytes Step Temp E_pair E_mol TotEng Press Volume 98 0 -14110.525 0 -14110.525 785.29876 36718.505 102 0 -14111.157 0 -14111.157 14.55029 36732.84 Loop time of 0.522458 on 1 procs for 4 steps with 3348 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 = -14110.5249614292 -14111.1509795103 -14111.1567322235 Force two-norm initial, final = 286.17814 3.4014721 Force max component initial, final = 205.97489 2.2340232 Final line search alpha, max atom move = 4.9860245e-05 0.00011138894 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51665 | 0.51665 | 0.51665 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010044 | 0.0010044 | 0.0010044 | 0.0 | 0.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004804 | | | 0.92 Nlocal: 3348.00 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19718.0 ave 19718 max 19718 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: 2.08080e+06 ave 2.0808e+06 max 2.0808e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2080800 Ave neighs/atom = 621.50538 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 = 11.75476 ghost atom cutoff = 11.75476 binsize = 5.87738, bins = 9 15 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.75476 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) = 16.81 | 16.81 | 16.81 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14111.157 0 -14111.157 14.55029 Loop time of 2.404e-06 on 1 procs for 0 steps with 3348 atoms 166.4% 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 | | 2.404e-06 | | |100.00 Nlocal: 3348.00 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19725.0 ave 19725 max 19725 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: 2.07975e+06 ave 2.07975e+06 max 2.07975e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2079750 Ave neighs/atom = 621.19176 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 = 11.75476 ghost atom cutoff = 11.75476 binsize = 5.87738, bins = 9 15 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.75476 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) = 16.81 | 16.81 | 16.81 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 -14111.157 -14111.157 50.881355 83.608247 8.6346896 14.55029 14.55029 96.86345 44.296723 -97.509304 2.2669008 2243.0364 Loop time of 2.787e-06 on 1 procs for 0 steps with 3348 atoms 287.0% 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 | | 2.787e-06 | | |100.00 Nlocal: 3348.00 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19725.0 ave 19725 max 19725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.03988e+06 ave 1.03988e+06 max 1.03988e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.07975e+06 ave 2.07975e+06 max 2.07975e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2079750 Ave neighs/atom = 621.19176 Neighbor list builds = 0 Dangerous builds = 0 3348 -14111.1567322235 eV 2.26690081456569 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:17