LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.5213918 3.5213918 3.5213918 Created orthogonal box = (0.0000000 -48.414654 0.0000000) to (13.175841 48.414654 8.6256130) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6467892 5.3790148 5.7504087 Created 507 atoms create_atoms CPU = 0.000 seconds 507 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6467892 5.3790148 5.7504087 Created 507 atoms create_atoms CPU = 0.000 seconds 507 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 ghost atom cutoff = 7 binsize = 3.5, bins = 4 28 3 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 15 atoms, new total = 999 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 4 28 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.006 | 5.006 | 5.006 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4403.7776 0 -4403.7776 5002.6738 29 0 -4429.0335 0 -4429.0335 -7538.3575 Loop time of 1.46174 on 1 procs for 29 steps with 999 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4403.77759446242 -4429.02950364171 -4429.03348843141 Force two-norm initial, final = 44.124741 0.21505323 Force max component initial, final = 12.094052 0.048899542 Final line search alpha, max atom move = 1.0000000 0.048899542 Iterations, force evaluations = 29 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4557 | 1.4557 | 1.4557 | 0.0 | 99.59 Neigh | 0.0032757 | 0.0032757 | 0.0032757 | 0.0 | 0.22 Comm | 0.0015277 | 0.0015277 | 0.0015277 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00125 | | | 0.09 Nlocal: 999.000 ave 999 max 999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5041.00 ave 5041 max 5041 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: 133178.0 ave 133178 max 133178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133178 Ave neighs/atom = 133.31131 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Setting up cg style minimization ... Unit style : metal Current step : 29 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.006 | 5.006 | 5.006 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29 0 -4429.0335 0 -4429.0335 -7538.3575 11004.623 31 0 -4429.0604 0 -4429.0604 -4024.0704 10983.4 Loop time of 0.0983224 on 1 procs for 2 steps with 999 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4429.03348843141 -4429.05953433284 -4429.06035761339 Force two-norm initial, final = 38.775153 2.1832200 Force max component initial, final = 32.180911 2.1624385 Final line search alpha, max atom move = 0.00017575448 0.00038005825 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.097903 | 0.097903 | 0.097903 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 9.77e-05 | 9.77e-05 | 9.77e-05 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003216 | | | 0.33 Nlocal: 999.000 ave 999 max 999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5038.00 ave 5038 max 5038 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: 133246.0 ave 133246 max 133246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133246 Ave neighs/atom = 133.37938 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 ghost atom cutoff = 7 binsize = 3.5, bins = 4 28 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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/newton bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.144 | 5.144 | 5.144 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4429.0604 0 -4429.0604 -4024.0704 Loop time of 2.1e-06 on 1 procs for 0 steps with 999 atoms 142.9% 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 | | 2.1e-06 | | |100.00 Nlocal: 999.000 ave 999 max 999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5038.00 ave 5038 max 5038 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: 133274.0 ave 133274 max 133274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133274 Ave neighs/atom = 133.40741 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.144 | 5.144 | 5.144 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 -4429.0604 -4429.0604 13.167355 96.829308 8.6145267 -4024.0704 -4024.0704 315.23724 -12417.241 29.792943 2.2266866 541.07441 Loop time of 2.1e-06 on 1 procs for 0 steps with 999 atoms 142.9% 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 | | 2.1e-06 | | |100.00 Nlocal: 999.000 ave 999 max 999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5038.00 ave 5038 max 5038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 66637.0 ave 66637 max 66637 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133274.0 ave 133274 max 133274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133274 Ave neighs/atom = 133.40741 Neighbor list builds = 0 Dangerous builds = 0 999 -4429.06035761339 eV 2.22668658876318 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01