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 = 4.0446508 4.0446508 4.0446508 Created orthogonal box = (0.0000000 -70.059452 0.0000000) to (28.600000 70.059452 9.9073307) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.8640000 6.0714686 6.6048871 Created 1205 atoms create_atoms CPU = 0.001 seconds 1205 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.8640000 6.0714686 6.6048871 Created 1205 atoms create_atoms CPU = 0.001 seconds 1205 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 9 42 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 6.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 26 atoms, new total = 2384 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 9 42 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 5.173 | 5.173 | 5.173 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7975.9696 0 -7975.9696 715.38409 24 0 -7993.141 0 -7993.141 -2976.5869 Loop time of 1.63947 on 1 procs for 24 steps with 2384 atoms 95.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7975.96955013321 -7993.13503894584 -7993.14098519777 Force two-norm initial, final = 18.289069 0.18285218 Force max component initial, final = 3.0997408 0.018727613 Final line search alpha, max atom move = 1.0000000 0.018727613 Iterations, force evaluations = 24 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6283 | 1.6283 | 1.6283 | 0.0 | 99.32 Neigh | 0.007092 | 0.007092 | 0.007092 | 0.0 | 0.43 Comm | 0.0018473 | 0.0018473 | 0.0018473 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002212 | | | 0.13 Nlocal: 2384.00 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6881.00 ave 6881 max 6881 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: 184588.0 ave 184588 max 184588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184588 Ave neighs/atom = 77.427852 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 : 24 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.173 | 5.173 | 5.173 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24 0 -7993.141 0 -7993.141 -2976.5869 39702.643 27 0 -7993.2677 0 -7993.2677 -386.41393 39571.47 Loop time of 0.197729 on 1 procs for 3 steps with 2384 atoms 97.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7993.14098519778 -7993.26031150805 -7993.26768161152 Force two-norm initial, final = 98.596073 7.2314094 Force max component initial, final = 85.845562 6.4047911 Final line search alpha, max atom move = 6.9803256e-05 0.00044707527 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19664 | 0.19664 | 0.19664 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008856 | | | 0.45 Nlocal: 2384.00 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6881.00 ave 6881 max 6881 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: 184704.0 ave 184704 max 184704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184704 Ave neighs/atom = 77.476510 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 9 42 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 5.311 | 5.311 | 5.311 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7993.2677 0 -7993.2677 -386.41393 Loop time of 2.20002e-06 on 1 procs for 0 steps with 2384 atoms 136.4% 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 | | 2.2e-06 | | |100.00 Nlocal: 2384.00 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6881.00 ave 6881 max 6881 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: 184704.0 ave 184704 max 184704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184704 Ave neighs/atom = 77.476510 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) = 5.311 | 5.311 | 5.311 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 -7993.2677 -7993.2677 28.585675 140.1189 9.8795462 -386.41393 -386.41393 259.1884 -1553.7714 135.3412 2.6049763 689.33249 Loop time of 3.00002e-06 on 1 procs for 0 steps with 2384 atoms 166.7% 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 | | 3e-06 | | |100.00 Nlocal: 2384.00 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6881.00 ave 6881 max 6881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92352.0 ave 92352 max 92352 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 184704.0 ave 184704 max 184704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184704 Ave neighs/atom = 77.476510 Neighbor list builds = 0 Dangerous builds = 0 2384 -7993.26768161152 eV 2.60497633680095 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02