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 = 3.70048 3.70048 3.70048 Created orthogonal box = (0 -70.798 0) to (40.8731 70.798 6.40941) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.03046 5.41595 6.40941 Created 1466 atoms create_atoms CPU = 0.000770807 secs 1466 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.03046 5.41595 6.40941 Created 1466 atoms create_atoms CPU = 0.000716925 secs 1466 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 = 7.8 ghost atom cutoff = 7.8 binsize = 3.9, bins = 11 37 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 7.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 32 atoms, new total = 2900 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 = 7.8 ghost atom cutoff = 7.8 binsize = 3.9, bins = 11 37 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.8 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) = 6.606 | 6.606 | 6.606 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11510.699 0 -11510.699 -446.20599 470 0 -11671.625 0 -11671.625 -97548.849 Loop time of 12.3456 on 1 procs for 470 steps with 2900 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 = -11510.6985697 -11671.6131707 -11671.6245402 Force two-norm initial, final = 57.4094 0.311876 Force max component initial, final = 21.2383 0.0490761 Final line search alpha, max atom move = 1 0.0490761 Iterations, force evaluations = 470 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.056 | 12.056 | 12.056 | 0.0 | 97.65 Neigh | 0.15153 | 0.15153 | 0.15153 | 0.0 | 1.23 Comm | 0.08269 | 0.08269 | 0.08269 | 0.0 | 0.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0558 | | | 0.45 Nlocal: 2900 ave 2900 max 2900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12436 ave 12436 max 12436 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: 456958 ave 456958 max 456958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 456958 Ave neighs/atom = 157.572 Neighbor list builds = 12 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 : 470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.613 | 6.613 | 6.613 Mbytes Step Temp E_pair E_mol TotEng Press Volume 470 0 -11671.625 0 -11671.625 -97548.849 37094.233 512 0 -11734.012 0 -11734.012 -20741.31 35032.797 Loop time of 0.645412 on 1 procs for 42 steps with 2900 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11671.6245402 -11734.0047306 -11734.0116341 Force two-norm initial, final = 2946.78 9.01855 Force max component initial, final = 2370.43 3.50364 Final line search alpha, max atom move = 8.35632e-05 0.000292775 Iterations, force evaluations = 42 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61606 | 0.61606 | 0.61606 | 0.0 | 95.45 Neigh | 0.013087 | 0.013087 | 0.013087 | 0.0 | 2.03 Comm | 0.0035653 | 0.0035653 | 0.0035653 | 0.0 | 0.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0127 | | | 1.97 Nlocal: 2900 ave 2900 max 2900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12808 ave 12808 max 12808 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: 466058 ave 466058 max 466058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466058 Ave neighs/atom = 160.71 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 = 7.8 ghost atom cutoff = 7.8 binsize = 3.9, bins = 11 37 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.8 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) = 6.754 | 6.754 | 6.754 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11734.012 0 -11734.012 -20741.31 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2900 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: 2900 ave 2900 max 2900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12873 ave 12873 max 12873 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: 470082 ave 470082 max 470082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 470082 Ave neighs/atom = 162.097 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) = 6.754 | 6.754 | 6.754 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 -11734.012 -11734.012 39.175866 141.59593 6.3154664 -20741.31 -20741.31 153.58057 -62283.051 -94.458711 2.2746081 7263.5876 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2900 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: 2900 ave 2900 max 2900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12873 ave 12873 max 12873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 235041 ave 235041 max 235041 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 470082 ave 470082 max 470082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 470082 Ave neighs/atom = 162.097 Neighbor list builds = 0 Dangerous builds = 0 2900 -11734.0116341141 eV 2.27460808865327 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:13