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 = 4.04527 4.04527 4.04527 Created orthogonal box = (0 -63.709 0) to (39.0112 63.709 9.90885) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.29213 6.165 6.6059 Created 1492 atoms create_atoms CPU = 0.000731945 secs 1492 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.29213 6.165 6.6059 Created 1492 atoms create_atoms CPU = 0.000601053 secs 1492 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 = 9.5 ghost atom cutoff = 9.5 binsize = 4.75, bins = 9 27 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 9.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 32 atoms, new total = 2952 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 = 9.5 ghost atom cutoff = 9.5 binsize = 4.75, bins = 9 27 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.5 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) = 7.423 | 7.423 | 7.423 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10020.74 0 -10020.74 635.4175 55 0 -10047.024 0 -10047.024 -2618.9574 Loop time of 1.33945 on 1 procs for 55 steps with 2952 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 = -10020.7399829 -10047.0141867 -10047.0235839 Force two-norm initial, final = 25.7477 0.204984 Force max component initial, final = 3.50229 0.0268159 Final line search alpha, max atom move = 1 0.0268159 Iterations, force evaluations = 55 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3138 | 1.3138 | 1.3138 | 0.0 | 98.09 Neigh | 0.011936 | 0.011936 | 0.011936 | 0.0 | 0.89 Comm | 0.0071852 | 0.0071852 | 0.0071852 | 0.0 | 0.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006519 | | | 0.49 Nlocal: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11759 ave 11759 max 11759 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: 636628 ave 636628 max 636628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 636628 Ave neighs/atom = 215.66 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 : 55 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.424 | 7.424 | 7.424 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55 0 -10047.024 0 -10047.024 -2618.9574 49254.193 58 0 -10047.147 0 -10047.147 -298.1263 49109.196 Loop time of 0.0888519 on 1 procs for 3 steps with 2952 atoms 101.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10047.0235839 -10047.1458769 -10047.1470774 Force two-norm initial, final = 114.543 0.232987 Force max component initial, final = 89.3324 0.0610286 Final line search alpha, max atom move = 0.000187297 1.14304e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.086781 | 0.086781 | 0.086781 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001664 | | | 1.87 Nlocal: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11750 ave 11750 max 11750 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: 635312 ave 635312 max 635312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 635312 Ave neighs/atom = 215.214 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 = 9.5 ghost atom cutoff = 9.5 binsize = 4.75, bins = 9 27 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.5 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) = 7.562 | 7.562 | 7.562 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10047.147 0 -10047.147 -298.1263 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2952 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: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11760 ave 11760 max 11760 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: 642876 ave 642876 max 642876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 642876 Ave neighs/atom = 217.776 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) = 7.562 | 7.562 | 7.562 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 -10047.147 -10047.147 38.972476 127.41806 9.8894889 -298.1263 -298.1263 -1.9890677 -891.08479 -1.3050409 2.5480895 1218.7669 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2952 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: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11760 ave 11760 max 11760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 321438 ave 321438 max 321438 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 642876 ave 642876 max 642876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 642876 Ave neighs/atom = 217.776 Neighbor list builds = 0 Dangerous builds = 0 2952 -10047.1470773841 eV 2.54808953639974 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01