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 = 2.8675702 2.8675702 2.8675702 Created orthogonal box = (0.0000000 -51.619131 0.0000000) to (36.498210 51.619131 4.0553566) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9565470 4.7792836 4.0553566 Created 649 atoms create_atoms CPU = 0.003 seconds 649 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9565470 4.7792836 4.0553566 Created 649 atoms create_atoms CPU = 0.002 seconds 649 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 = 11 30 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 3 atoms, new total = 1295 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 = 11 30 2 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) = 5.059 | 5.059 | 5.059 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5455.0335 0 -5455.0335 20465.284 29 0 -5528.1467 0 -5528.1467 1759.413 Loop time of 4.84063 on 1 procs for 29 steps with 1295 atoms 70.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5455.03353633569 -5528.14178073063 -5528.14674726409 Force two-norm initial, final = 118.28681 0.21304257 Force max component initial, final = 34.930804 0.060994460 Final line search alpha, max atom move = 1.0000000 0.060994460 Iterations, force evaluations = 29 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8163 | 4.8163 | 4.8163 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0025451 | 0.0025451 | 0.0025451 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0218 | | | 0.45 Nlocal: 1295.00 ave 1295 max 1295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7852.00 ave 7852 max 7852 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: 145778.0 ave 145778 max 145778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 145778 Ave neighs/atom = 112.56988 Neighbor list builds = 0 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) = 5.061 | 5.061 | 5.061 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29 0 -5528.1467 0 -5528.1467 1759.413 15280.631 31 0 -5528.1704 0 -5528.1704 941.94006 15288.065 Loop time of 0.371578 on 1 procs for 2 steps with 1295 atoms 78.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5528.14674726408 -5528.16768729686 -5528.17036698757 Force two-norm initial, final = 33.834814 2.6595719 Force max component initial, final = 32.752949 2.4376616 Final line search alpha, max atom move = 9.9484602e-05 0.00024250979 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37078 | 0.37078 | 0.37078 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001911 | 0.0001911 | 0.0001911 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006027 | | | 0.16 Nlocal: 1295.00 ave 1295 max 1295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7895.00 ave 7895 max 7895 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: 150758.0 ave 150758 max 150758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 150758 Ave neighs/atom = 116.41544 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 = 11 30 2 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) = 5.199 | 5.199 | 5.199 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5528.1704 0 -5528.1704 941.94006 Loop time of 2.90002e-06 on 1 procs for 0 steps with 1295 atoms 137.9% 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 | | 2.9e-06 | | |100.00 Nlocal: 1295.00 ave 1295 max 1295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7895.00 ave 7895 max 7895 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: 150578.0 ave 150578 max 150578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 150578 Ave neighs/atom = 116.27645 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) = 5.199 | 5.199 | 5.199 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 -5528.1704 -5528.1704 36.541793 103.23826 4.0524902 941.94006 941.94006 255.76997 2460.8598 109.19037 2.2650563 538.91184 Loop time of 2.70002e-06 on 1 procs for 0 steps with 1295 atoms 222.2% 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 | | 2.7e-06 | | |100.00 Nlocal: 1295.00 ave 1295 max 1295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7895.00 ave 7895 max 7895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75289.0 ave 75289 max 75289 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 150578.0 ave 150578 max 150578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 150578 Ave neighs/atom = 116.27645 Neighbor list builds = 0 Dangerous builds = 0 1295 -5528.17036698757 eV 2.26505629816946 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05