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 = 3.49213 3.49213 3.49213 Created orthogonal box = (0 -42.199 0) to (51.6788 42.199 8.55393) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9555 5.20219 5.70262 Created 1754 atoms create_atoms CPU = 0.000504017 secs 1754 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9555 5.20219 5.70262 Created 1754 atoms create_atoms CPU = 0.000368834 secs 1754 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 = 7.998 ghost atom cutoff = 7.998 binsize = 3.999, bins = 13 22 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 7.998 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 26 atoms, new total = 3482 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 = 7.998 ghost atom cutoff = 7.998 binsize = 3.999, bins = 13 22 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.998 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) = 7.879 | 7.879 | 7.879 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11449.078 0 -11449.078 9208.3039 80 0 -11537.522 0 -11537.522 -3085.5111 Loop time of 1.89489 on 1 procs for 80 steps with 3482 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 = -11449.0777028 -11537.5111721 -11537.5218857 Force two-norm initial, final = 64.1375 0.264402 Force max component initial, final = 6.73549 0.026921 Final line search alpha, max atom move = 1 0.026921 Iterations, force evaluations = 80 139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8153 | 1.8153 | 1.8153 | 0.0 | 95.80 Neigh | 0.058783 | 0.058783 | 0.058783 | 0.0 | 3.10 Comm | 0.010578 | 0.010578 | 0.010578 | 0.0 | 0.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01022 | | | 0.54 Nlocal: 3482 ave 3482 max 3482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12252 ave 12252 max 12252 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: 692388 ave 692388 max 692388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 692388 Ave neighs/atom = 198.848 Neighbor list builds = 3 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 : 80 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.879 | 7.879 | 7.879 Mbytes Step Temp E_pair E_mol TotEng Press Volume 80 0 -11537.522 0 -11537.522 -3085.5111 37308.719 82 0 -11537.598 0 -11537.598 -627.01071 37217.591 Loop time of 0.0484748 on 1 procs for 2 steps with 3482 atoms 103.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11537.5218857 -11537.5879413 -11537.5979952 Force two-norm initial, final = 85.4203 10.8378 Force max component initial, final = 72.6345 10.589 Final line search alpha, max atom move = 3.55466e-05 0.000376404 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047455 | 0.047455 | 0.047455 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 0.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007606 | | | 1.57 Nlocal: 3482 ave 3482 max 3482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12234 ave 12234 max 12234 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: 692800 ave 692800 max 692800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 692800 Ave neighs/atom = 198.966 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 = 7.998 ghost atom cutoff = 7.998 binsize = 3.999, bins = 13 22 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.998 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) = 8.016 | 8.016 | 8.016 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11537.598 0 -11537.598 -627.01071 Loop time of 1.90735e-06 on 1 procs for 0 steps with 3482 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: 3482 ave 3482 max 3482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12246 ave 12246 max 12246 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: 693096 ave 693096 max 693096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693096 Ave neighs/atom = 199.051 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) = 8.016 | 8.016 | 8.016 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 -11537.598 -11537.598 51.591857 84.39806 8.547412 -627.01071 -627.01071 -98.524456 -2238.006 455.49839 2.2831063 1332.1875 Loop time of 2.14577e-06 on 1 procs for 0 steps with 3482 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 | | 2.146e-06 | | |100.00 Nlocal: 3482 ave 3482 max 3482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12246 ave 12246 max 12246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 346548 ave 346548 max 346548 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 693096 ave 693096 max 693096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693096 Ave neighs/atom = 199.051 Neighbor list builds = 0 Dangerous builds = 0 3482 -11390.5753082286 eV 2.2831063447284 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02