LAMMPS (19 Mar 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 = 3.54837 3.54837 3.54837 Created orthogonal box = (0 -65.8161 0) to (23.2682 65.8161 5.01816) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.95234 6.1221 5.01816 Created 689 atoms create_atoms CPU = 0.00131392 secs 689 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.95234 6.1221 5.01816 Created 689 atoms create_atoms CPU = 0.00118184 secs 689 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 = 6 33 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 11 atoms, new total = 1367 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) 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 = 6 33 2 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) = 5.542 | 5.542 | 5.542 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5483.9058 0 -5483.9058 8199.6463 66 0 -5522.0385 0 -5522.0385 -1613.5922 Loop time of 0.953947 on 1 procs for 66 steps with 1367 atoms 83.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5483.90582449 -5522.03306675 -5522.0385021 Force two-norm initial, final = 68.1992 0.232654 Force max component initial, final = 23.714 0.0388981 Final line search alpha, max atom move = 1 0.0388981 Iterations, force evaluations = 66 120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93421 | 0.93421 | 0.93421 | 0.0 | 97.93 Neigh | 0.0079441 | 0.0079441 | 0.0079441 | 0.0 | 0.83 Comm | 0.0077693 | 0.0077693 | 0.0077693 | 0.0 | 0.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004019 | | | 0.42 Nlocal: 1367 ave 1367 max 1367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9658 ave 9658 max 9658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269568 ave 269568 max 269568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269568 Ave neighs/atom = 197.197 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Setting up cg style minimization ... Unit style : metal Current step : 66 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.545 | 5.545 | 5.545 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66 0 -5522.0385 0 -5522.0385 -1613.5922 15369.865 69 0 -5522.1245 0 -5522.1245 -2426.4029 15374.723 Loop time of 0.0367041 on 1 procs for 3 steps with 1367 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 = -5522.0385021 -5522.12344034 -5522.1244616 Force two-norm initial, final = 62.1806 2.93932 Force max component initial, final = 52.1248 2.55978 Final line search alpha, max atom move = 0.000158189 0.000404928 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035491 | 0.035491 | 0.035491 | 0.0 | 96.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00030351 | 0.00030351 | 0.00030351 | 0.0 | 0.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009098 | | | 2.48 Nlocal: 1367 ave 1367 max 1367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9554 ave 9554 max 9554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269096 ave 269096 max 269096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269096 Ave neighs/atom = 196.851 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 = 6 33 2 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) = 5.682 | 5.682 | 5.682 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5522.1245 0 -5522.1245 -2426.4029 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1367 atoms 93.2% 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 | | 2.146e-06 | | |100.00 Nlocal: 1367 ave 1367 max 1367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9537 ave 9537 max 9537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269016 ave 269016 max 269016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269016 Ave neighs/atom = 196.793 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) = 5.682 | 5.682 | 5.682 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 -5522.1245 -5522.1245 23.317212 131.63217 5.0092032 -2426.4029 -2426.4029 -147.20109 -6865.7332 -266.27442 2.2839566 471.59586 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1367 atoms 209.7% 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 | | 9.537e-07 | | |100.00 Nlocal: 1367 ave 1367 max 1367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9537 ave 9537 max 9537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134508 ave 134508 max 134508 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269016 ave 269016 max 269016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269016 Ave neighs/atom = 196.793 Neighbor list builds = 0 Dangerous builds = 0 1367 -5522.12446160174 eV 2.28395662854397 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01