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 -41.746968 0.0000000) to (25.562766 41.746968 7.7074639) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.6477756 4.7436161 5.1383093 Created 531 atoms create_atoms CPU = 0.000 seconds 531 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.6477756 4.7436161 5.1383093 Created 531 atoms create_atoms CPU = 0.000 seconds 531 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 8 26 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 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 21 atoms, new total = 1041 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 8 26 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.562 | 4.562 | 4.562 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7002.1162 0 -7002.1162 1946.1234 27 0 -7043.9612 0 -7043.9612 -24187.508 Loop time of 0.8663 on 1 procs for 27 steps with 1041 atoms 75.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7002.11616327896 -7043.95465168833 -7043.96124995649 Force two-norm initial, final = 54.960420 0.45377504 Force max component initial, final = 10.070027 0.14982799 Final line search alpha, max atom move = 1.0000000 0.14982799 Iterations, force evaluations = 27 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8639 | 0.8639 | 0.8639 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011112 | 0.0011112 | 0.0011112 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00129 | | | 0.15 Nlocal: 1041.00 ave 1041 max 1041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3787.00 ave 3787 max 3787 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: 66302.0 ave 66302 max 66302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66302 Ave neighs/atom = 63.690682 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 : 27 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.562 | 4.562 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27 0 -7043.9612 0 -7043.9612 -24187.508 16450.317 32 0 -7044.7667 0 -7044.7667 -5768.3933 16331.777 Loop time of 0.127898 on 1 procs for 5 steps with 1041 atoms 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7043.96124995649 -7044.76658128975 -7044.76672691528 Force two-norm initial, final = 313.32306 0.64272511 Force max component initial, final = 228.91638 0.15098609 Final line search alpha, max atom move = 0.00053617425 8.0954854e-05 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12693 | 0.12693 | 0.12693 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002054 | 0.0002054 | 0.0002054 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007661 | | | 0.60 Nlocal: 1041.00 ave 1041 max 1041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3787.00 ave 3787 max 3787 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: 66546.0 ave 66546 max 66546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66546 Ave neighs/atom = 63.925072 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 8 26 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.700 | 4.700 | 4.700 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7044.7667 0 -7044.7667 -5768.3933 Loop time of 2.19999e-06 on 1 procs for 0 steps with 1041 atoms 181.8% 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 | | 2.2e-06 | | |100.00 Nlocal: 1041.00 ave 1041 max 1041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3787.00 ave 3787 max 3787 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: 66556.0 ave 66556 max 66556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66556 Ave neighs/atom = 63.934678 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) = 4.700 | 4.700 | 4.700 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 -7044.7667 -7044.7667 25.464135 83.493937 7.6815624 -5768.3933 -5768.3933 6.2584173 -17296.676 -14.762229 2.3970702 983.4006 Loop time of 2.20002e-06 on 1 procs for 0 steps with 1041 atoms 181.8% 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 | | 2.2e-06 | | |100.00 Nlocal: 1041.00 ave 1041 max 1041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3787.00 ave 3787 max 3787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33278.0 ave 33278 max 33278 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 66556.0 ave 66556 max 66556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66556 Ave neighs/atom = 63.934678 Neighbor list builds = 0 Dangerous builds = 0 1041 -7044.76672691528 eV 2.39707021707343 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01