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 = 3.39012 3.39012 3.39012 Created orthogonal box = (0 -39.2468 0) to (27.7493 39.2468 4.79435) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.38419 5.85723 4.79435 Created 270 atoms create_atoms CPU = 0.000309944 secs 270 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.38419 5.85723 4.79435 Created 270 atoms create_atoms CPU = 0.000184059 secs 270 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 3 8 1 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 20.5307 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 528 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 3 8 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 12.1 | 12.1 | 12.1 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14426.257 0 -14426.257 2682377.2 214 0 -19057.328 0 -19057.328 -413358.89 Loop time of 2.22328 on 1 procs for 214 steps with 528 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 = -14426.2571458 -19057.310318 -19057.3279913 Force two-norm initial, final = 17053.2 1.92485 Force max component initial, final = 4966.1 0.156802 Final line search alpha, max atom move = 0.148406 0.0232705 Iterations, force evaluations = 214 400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0651 | 2.0651 | 2.0651 | 0.0 | 92.88 Neigh | 0.10476 | 0.10476 | 0.10476 | 0.0 | 4.71 Comm | 0.044109 | 0.044109 | 0.044109 | 0.0 | 1.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009358 | | | 0.42 Nlocal: 528 ave 528 max 528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19170 ave 19170 max 19170 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: 967688 ave 967688 max 967688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 967688 Ave neighs/atom = 1832.74 Neighbor list builds = 6 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 : 214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.11 | 12.11 | 12.11 Mbytes Step Temp E_pair E_mol TotEng Press Volume 214 0 -19057.328 0 -19057.328 -413358.89 10442.783 266 0 -19296.581 0 -19296.581 97913.765 10139.623 Loop time of 0.342583 on 1 procs for 52 steps with 528 atoms 102.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19057.3279913 -19296.5728796 -19296.5806136 Force two-norm initial, final = 9111.95 45.0777 Force max component initial, final = 9050.23 24.9466 Final line search alpha, max atom move = 4.2935e-05 0.00107108 Iterations, force evaluations = 52 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30143 | 0.30143 | 0.30143 | 0.0 | 87.99 Neigh | 0.019739 | 0.019739 | 0.019739 | 0.0 | 5.76 Comm | 0.0060904 | 0.0060904 | 0.0060904 | 0.0 | 1.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01532 | | | 4.47 Nlocal: 528 ave 528 max 528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17922 ave 17922 max 17922 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: 989288 ave 989288 max 989288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 989288 Ave neighs/atom = 1873.65 Neighbor list builds = 1 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 3 8 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 11.99 | 11.99 | 11.99 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -19296.581 0 -19296.581 97913.765 Loop time of 1.90735e-06 on 1 procs for 0 steps with 528 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: 528 ave 528 max 528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17994 ave 17994 max 17994 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: 994604 ave 994604 max 994604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 994604 Ave neighs/atom = 1883.72 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) = 11.99 | 11.99 | 11.99 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 -19296.581 -19296.581 26.509616 78.493655 4.8728584 97913.765 97913.765 3765.7547 293402.71 -3427.1647 2.8866538 2188.2782 Loop time of 9.53674e-07 on 1 procs for 0 steps with 528 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: 528 ave 528 max 528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17994 ave 17994 max 17994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 497302 ave 497302 max 497302 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 994604 ave 994604 max 994604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 994604 Ave neighs/atom = 1883.72 Neighbor list builds = 0 Dangerous builds = 0 528 -19296.5806135821 eV 2.88665375404095 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02