LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.63857 3.63857 3.63857 Created orthogonal box = (0 -63.0255 0) to (25.7286 63.0255 8.91264) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.17486 5.46189 5.94176 Created 1204 atoms create_atoms CPU = 0.000590086 secs 1204 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.17486 5.46189 5.94176 Created 1204 atoms create_atoms CPU = 0.000462055 secs 1204 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 6 27 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 9.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 2384 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 6 27 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 7.79 | 7.79 | 7.79 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8076.7122 0 -8076.7122 -677.16777 25 0 -8102.0602 0 -8102.0602 -7717.111 Loop time of 0.701041 on 1 procs for 25 steps with 2384 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8076.71218209 -8102.05329797 -8102.06022838 Force two-norm initial, final = 20.3336 0.240179 Force max component initial, final = 3.31328 0.016595 Final line search alpha, max atom move = 1 0.016595 Iterations, force evaluations = 25 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6752 | 0.6752 | 0.6752 | 0.0 | 96.31 Neigh | 0.019642 | 0.019642 | 0.019642 | 0.0 | 2.80 Comm | 0.0038595 | 0.0038595 | 0.0038595 | 0.0 | 0.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002336 | | | 0.33 Nlocal: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12468 ave 12468 max 12468 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: 757960 ave 757960 max 757960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 757960 Ave neighs/atom = 317.936 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.79 | 7.79 | 7.79 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25 0 -8102.0602 0 -8102.0602 -7717.111 28904.667 28 0 -8102.3264 0 -8102.3264 -1660.4574 28782.074 Loop time of 0.092293 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 = -8102.06022838 -8102.32415544 -8102.32643543 Force two-norm initial, final = 177.383 2.714 Force max component initial, final = 128.198 2.36046 Final line search alpha, max atom move = 7.09827e-05 0.000167551 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.090446 | 0.090446 | 0.090446 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00047135 | 0.00047135 | 0.00047135 | 0.0 | 0.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001375 | | | 1.49 Nlocal: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12471 ave 12471 max 12471 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: 757904 ave 757904 max 757904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 757904 Ave neighs/atom = 317.913 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 6 27 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 7.929 | 7.929 | 7.929 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8102.3264 0 -8102.3264 -1660.4574 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2384 atoms 0.0% 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 | | 1.192e-06 | | |100.00 Nlocal: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12509 ave 12509 max 12509 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: 758162 ave 758162 max 758162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 758162 Ave neighs/atom = 318.021 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) = 7.929 | 7.929 | 7.929 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 -8102.3264 -8102.3264 25.677184 126.05099 8.8925936 -1660.4574 -1660.4574 131.13419 -5039.4791 -73.027459 2.397636 858.68245 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2384 atoms 0.0% 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 | | 1.907e-06 | | |100.00 Nlocal: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12509 ave 12509 max 12509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 379081 ave 379081 max 379081 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 758162 ave 758162 max 758162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 758162 Ave neighs/atom = 318.021 Neighbor list builds = 0 Dangerous builds = 0 2384 -8102.32643543361 eV 2.3976359911688 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01