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 = 3.31169 3.31169 3.31169 Created orthogonal box = (0 -38.6239 0) to (13.6544 38.6239 4.68343) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.62242 5.6795 4.68343 Created 274 atoms create_atoms CPU = 0.000198126 secs 274 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.62242 5.6795 4.68343 Created 274 atoms create_atoms CPU = 0.000127077 secs 274 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 4 21 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 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 536 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 4 21 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 4.919 | 4.919 | 4.919 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2064.4749 0 -2064.4749 15736.555 207 0 -2096.5466 0 -2096.5466 253313.56 Loop time of 0.947576 on 1 procs for 207 steps with 536 atoms 100.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2064.47489454 -2096.54466824 -2096.54658954 Force two-norm initial, final = 28.8276 0.296212 Force max component initial, final = 8.35921 0.0441207 Final line search alpha, max atom move = 1 0.0441207 Iterations, force evaluations = 207 410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9198 | 0.9198 | 0.9198 | 0.0 | 97.07 Neigh | 0.009707 | 0.009707 | 0.009707 | 0.0 | 1.02 Comm | 0.011953 | 0.011953 | 0.011953 | 0.0 | 1.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006115 | | | 0.65 Nlocal: 536 ave 536 max 536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 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: 100676 ave 100676 max 100676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 100676 Ave neighs/atom = 187.828 Neighbor list builds = 4 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 : 207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.92 | 4.92 | 4.92 Mbytes Step Temp E_pair E_mol TotEng Press Volume 207 0 -2096.5466 0 -2096.5466 253313.56 4939.9694 551 0 -2176.4773 0 -2176.4773 -22037.78 5947.3376 Loop time of 0.832188 on 1 procs for 344 steps with 536 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2096.54658954 -2176.47628628 -2176.47731452 Force two-norm initial, final = 1200.74 2.92919 Force max component initial, final = 1107.3 1.65419 Final line search alpha, max atom move = 0.00032118 0.000531292 Iterations, force evaluations = 344 358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78766 | 0.78766 | 0.78766 | 0.0 | 94.65 Neigh | 0.0045149 | 0.0045149 | 0.0045149 | 0.0 | 0.54 Comm | 0.0091002 | 0.0091002 | 0.0091002 | 0.0 | 1.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03091 | | | 3.71 Nlocal: 536 ave 536 max 536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3958 ave 3958 max 3958 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: 86084 ave 86084 max 86084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86084 Ave neighs/atom = 160.604 Neighbor list builds = 2 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 4 21 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 4.669 | 4.669 | 4.669 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2176.4773 0 -2176.4773 -22037.78 Loop time of 9.53674e-07 on 1 procs for 0 steps with 536 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 | | 9.537e-07 | | |100.00 Nlocal: 536 ave 536 max 536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3958 ave 3958 max 3958 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: 85868 ave 85868 max 85868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85868 Ave neighs/atom = 160.201 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) = 4.669 | 4.669 | 4.669 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 -2176.4773 -2176.4773 13.700562 77.247789 5.6195063 -22037.78 -22037.78 -267.43151 -65311.213 -534.69479 2.3132078 992.54925 Loop time of 1.90735e-06 on 1 procs for 0 steps with 536 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: 536 ave 536 max 536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3958 ave 3958 max 3958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42934 ave 42934 max 42934 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 85868 ave 85868 max 85868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85868 Ave neighs/atom = 160.201 Neighbor list builds = 0 Dangerous builds = 0 536 -2176.47731452168 eV 2.31320783475237 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02