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 = 4.0500004 4.0500004 4.0500004 Created orthogonal box = (0.0000000 -53.119307 0.0000000) to (37.558159 53.119307 5.7275655) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.9875644 6.7938120 5.7275655 Created 692 atoms using lattice units in orthogonal box = (0.0000000 -53.119307 0.0000000) to (37.558159 53.119307 5.7275655) create_atoms CPU = 0.002 seconds 692 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.9875644 6.7938120 5.7275655 Created 692 atoms using lattice units in orthogonal box = (0.0000000 -53.119307 0.0000000) to (37.558159 53.119307 5.7275655) create_atoms CPU = 0.001 seconds 692 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 28 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 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 25 atoms, new total = 1359 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_820335782779_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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 28 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.071 | 5.071 | 5.071 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4528.5489 0 -4528.5489 1972.2539 150 0 -4555.9226 0 -4555.9226 -3355.5554 Loop time of 2.31693 on 1 procs for 150 steps with 1359 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 = -4528.54893194053 -4555.91802060018 -4555.92255093721 Force two-norm initial, final = 22.907803 0.21704551 Force max component initial, final = 6.8937686 0.091497883 Final line search alpha, max atom move = 1.0000000 0.091497883 Iterations, force evaluations = 150 273 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2569 | 2.2569 | 2.2569 | 0.0 | 97.41 Neigh | 0.030391 | 0.030391 | 0.030391 | 0.0 | 1.31 Comm | 0.014722 | 0.014722 | 0.014722 | 0.0 | 0.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01492 | | | 0.64 Nlocal: 1359.00 ave 1359 max 1359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6431.00 ave 6431 max 6431 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: 178302.0 ave 178302 max 178302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 178302 Ave neighs/atom = 131.20088 Neighbor list builds = 3 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 28 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.074 | 5.074 | 5.074 Mbytes Step Temp E_pair E_mol TotEng Press Volume 150 0 -4555.9226 0 -4555.9226 -3355.5554 22853.712 155 0 -4556.0893 0 -4556.0893 104.13593 22755.251 Loop time of 0.0606458 on 1 procs for 5 steps with 1359 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 = -4555.92255093723 -4556.08761146566 -4556.08929173363 Force two-norm initial, final = 85.977886 2.1166013 Force max component initial, final = 77.012503 2.0831348 Final line search alpha, max atom move = 0.00012748368 0.00026556570 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058604 | 0.058604 | 0.058604 | 0.0 | 96.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00035175 | 0.00035175 | 0.00035175 | 0.0 | 0.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001691 | | | 2.79 Nlocal: 1359.00 ave 1359 max 1359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6677.00 ave 6677 max 6677 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: 178660.0 ave 178660 max 178660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 178660 Ave neighs/atom = 131.46431 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 28 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.212 | 5.212 | 5.212 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4556.0893 0 -4556.0893 104.13593 Loop time of 1.688e-06 on 1 procs for 0 steps with 1359 atoms 177.7% 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 | | 1.688e-06 | | |100.00 Nlocal: 1359.00 ave 1359 max 1359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6687.00 ave 6687 max 6687 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: 178802.0 ave 178802 max 178802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 178802 Ave neighs/atom = 131.56880 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 28 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.212 | 5.212 | 5.212 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 -4556.0893 -4556.0893 37.405864 106.23861 5.7261082 104.13593 104.13593 -146.07688 477.11875 -18.634065 2.6589741 971.00616 Loop time of 2.482e-06 on 1 procs for 0 steps with 1359 atoms 0.0% 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 | | 2.482e-06 | | |100.00 Nlocal: 1359.00 ave 1359 max 1359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6687.00 ave 6687 max 6687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89401.0 ave 89401 max 89401 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 178802.0 ave 178802 max 178802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 178802 Ave neighs/atom = 131.56880 Neighbor list builds = 0 Dangerous builds = 0 1359 -4556.08929173363 eV 2.65897407545365 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02