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 = 3.1465590 3.1465590 3.1465590 Created orthogonal box = (0.0000000 -35.182745 0.0000000) to (7.0359197 35.182745 3.1465590) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.2215518 4.2215518 3.1465590 Created 51 atoms create_atoms CPU = 0.000 seconds 51 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.2215518 4.2215518 3.1465590 Created 51 atoms create_atoms CPU = 0.000 seconds 51 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 2 18 1 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 98 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 2 18 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.397 | 4.397 | 4.397 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -659.81085 0 -659.81085 -13022.558 38 0 -662.31481 0 -662.31481 -36162.733 Loop time of 0.299068 on 1 procs for 38 steps with 98 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 = -659.810847882433 -662.314254104977 -662.314808306851 Force two-norm initial, final = 5.5936984 0.11103072 Force max component initial, final = 2.3711703 0.023991777 Final line search alpha, max atom move = 1.0000000 0.023991777 Iterations, force evaluations = 38 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29726 | 0.29726 | 0.29726 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001276 | 0.001276 | 0.001276 | 0.0 | 0.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005294 | | | 0.18 Nlocal: 98.0000 ave 98 max 98 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2467.00 ave 2467 max 2467 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: 13138.0 ave 13138 max 13138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13138 Ave neighs/atom = 134.06122 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 : 38 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.397 | 4.397 | 4.397 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38 0 -662.31481 0 -662.31481 -36162.733 1557.8171 45 0 -662.47704 0 -662.47704 -9519.5002 1541.3356 Loop time of 0.0426258 on 1 procs for 7 steps with 98 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 = -662.314808306851 -662.476995233353 -662.477038714869 Force two-norm initial, final = 42.920814 0.38651366 Force max component initial, final = 30.637533 0.23419301 Final line search alpha, max atom move = 0.0086024781 0.0020146402 Iterations, force evaluations = 7 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042043 | 0.042043 | 0.042043 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001488 | 0.0001488 | 0.0001488 | 0.0 | 0.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004341 | | | 1.02 Nlocal: 98.0000 ave 98 max 98 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2467.00 ave 2467 max 2467 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: 13236.0 ave 13236 max 13236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13236 Ave neighs/atom = 135.06122 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 2 18 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.535 | 4.535 | 4.535 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -662.47704 0 -662.47704 -9519.5002 Loop time of 2.10013e-06 on 1 procs for 0 steps with 98 atoms 142.8% 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 | | 2.1e-06 | | |100.00 Nlocal: 98.0000 ave 98 max 98 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2467.00 ave 2467 max 2467 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: 13248.0 ave 13248 max 13248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13248 Ave neighs/atom = 135.18367 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) = 4.535 | 4.535 | 4.535 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 -662.47704 -662.47704 6.9975338 70.36549 3.1303471 -9519.5002 -9519.5002 219.66298 -28535.981 -242.18302 2.5579003 79.312347 Loop time of 2.2999e-06 on 1 procs for 0 steps with 98 atoms 173.9% 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 | | 2.3e-06 | | |100.00 Nlocal: 98.0000 ave 98 max 98 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2467.00 ave 2467 max 2467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6624.00 ave 6624 max 6624 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13248.0 ave 13248 max 13248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13248 Ave neighs/atom = 135.18367 Neighbor list builds = 0 Dangerous builds = 0 98 -662.477038714869 eV 2.55790032961076 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00