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 = 3.6110985 3.6110985 3.6110985 Created orthogonal box = (0.0000000 -69.087994 0.0000000) to (39.885887 69.087994 6.2546061) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.8848030 5.2851440 6.2546061 Created 1465 atoms create_atoms CPU = 0.004 seconds 1465 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.8848030 5.2851440 6.2546061 Created 1465 atoms create_atoms CPU = 0.002 seconds 1465 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 41 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 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 29 atoms, new total = 2901 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 41 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 6.197 | 6.197 | 6.197 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12225.117 0 -12225.117 -810.6432 646 0 -12336.303 0 -12336.303 -9113.5077 Loop time of 130.468 on 1 procs for 646 steps with 2901 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 = -12225.1170685816 -12336.2917932523 -12336.3026213944 Force two-norm initial, final = 41.139721 0.38589388 Force max component initial, final = 7.8838544 0.082655427 Final line search alpha, max atom move = 1.0000000 0.082655427 Iterations, force evaluations = 646 1203 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.05 | 130.05 | 130.05 | 0.0 | 99.68 Neigh | 0.23352 | 0.23352 | 0.23352 | 0.0 | 0.18 Comm | 0.10373 | 0.10373 | 0.10373 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.08219 | | | 0.06 Nlocal: 2901.00 ave 2901 max 2901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10763.0 ave 10763 max 10763 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: 322458.0 ave 322458 max 322458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322458 Ave neighs/atom = 111.15408 Neighbor list builds = 22 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 : 646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.197 | 6.197 | 6.197 Mbytes Step Temp E_pair E_mol TotEng Press Volume 646 0 -12336.303 0 -12336.303 -9113.5077 34470.834 655 0 -12338.444 0 -12338.444 -4706.7476 34378.828 Loop time of 1.3304 on 1 procs for 9 steps with 2901 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 = -12336.3026213944 -12338.433558654 -12338.4435859701 Force two-norm initial, final = 418.57857 1.4448903 Force max component initial, final = 381.33008 0.71637581 Final line search alpha, max atom move = 4.8510785e-05 3.4751953e-05 Iterations, force evaluations = 9 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3265 | 1.3265 | 1.3265 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0007522 | 0.0007522 | 0.0007522 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003155 | | | 0.24 Nlocal: 2901.00 ave 2901 max 2901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10757.0 ave 10757 max 10757 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: 322524.0 ave 322524 max 322524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322524 Ave neighs/atom = 111.17684 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 41 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 6.331 | 6.331 | 6.331 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12338.444 0 -12338.444 -4706.7476 Loop time of 2.4999e-06 on 1 procs for 0 steps with 2901 atoms 160.0% 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 | | 2.5e-06 | | |100.00 Nlocal: 2901.00 ave 2901 max 2901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10737.0 ave 10737 max 10737 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: 323204.0 ave 323204 max 323204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323204 Ave neighs/atom = 111.41124 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) = 6.331 | 6.331 | 6.331 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 -12338.444 -12338.444 39.547493 138.17599 6.2912876 -4706.7476 -4706.7476 -33.102432 -14054.216 -32.924445 2.2423065 5016.6156 Loop time of 2.5999e-06 on 1 procs for 0 steps with 2901 atoms 230.8% 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 | | 2.6e-06 | | |100.00 Nlocal: 2901.00 ave 2901 max 2901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10737.0 ave 10737 max 10737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161602.0 ave 161602 max 161602 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323204.0 ave 323204 max 323204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323204 Ave neighs/atom = 111.41124 Neighbor list builds = 0 Dangerous builds = 0 2901 -12338.4435859701 eV 2.24230645223764 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:02:12