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 = 3.65837 3.65837 3.65837 Created orthogonal box = (0 -44.359 0) to (36.216 44.359 8.96113) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.17371 5.12953 5.97409 Created 1183 atoms create_atoms CPU = 0.000358105 secs 1183 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.17371 5.12953 5.97409 Created 1183 atoms create_atoms CPU = 0.000241995 secs 1183 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 10 25 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 54 atoms, new total = 2312 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 10 25 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 5.972 | 5.972 | 5.972 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9161.6415 0 -9161.6415 -3533.7715 584 0 -9291.3591 0 -9291.3591 -52904.581 Loop time of 7.66452 on 1 procs for 584 steps with 2312 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9161.64152782 -9291.35221661 -9291.35910317 Force two-norm initial, final = 27.1016 0.283315 Force max component initial, final = 5.60159 0.0951206 Final line search alpha, max atom move = 1 0.0951206 Iterations, force evaluations = 584 1117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4448 | 7.4448 | 7.4448 | 0.0 | 97.13 Neigh | 0.11227 | 0.11227 | 0.11227 | 0.0 | 1.46 Comm | 0.052538 | 0.052538 | 0.052538 | 0.0 | 0.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05495 | | | 0.72 Nlocal: 2312 ave 2312 max 2312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7577 ave 7577 max 7577 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: 314884 ave 314884 max 314884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314884 Ave neighs/atom = 136.196 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 : 584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.974 | 5.974 | 5.974 Mbytes Step Temp E_pair E_mol TotEng Press Volume 584 0 -9291.3591 0 -9291.3591 -52904.581 28792.192 614 0 -9309.0903 0 -9309.0903 -11334.236 27879.675 Loop time of 0.234047 on 1 procs for 30 steps with 2312 atoms 94.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9291.35910317 -9309.08457387 -9309.09030936 Force two-norm initial, final = 1282.75 4.8656 Force max component initial, final = 1166 1.79425 Final line search alpha, max atom move = 0.000100512 0.000180343 Iterations, force evaluations = 30 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21667 | 0.21667 | 0.21667 | 0.0 | 92.57 Neigh | 0.009114 | 0.009114 | 0.009114 | 0.0 | 3.89 Comm | 0.0016551 | 0.0016551 | 0.0016551 | 0.0 | 0.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006611 | | | 2.82 Nlocal: 2312 ave 2312 max 2312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7647 ave 7647 max 7647 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: 321712 ave 321712 max 321712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321712 Ave neighs/atom = 139.149 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 10 25 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 6.112 | 6.112 | 6.112 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9309.0903 0 -9309.0903 -11334.236 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2312 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: 2312 ave 2312 max 2312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7640 ave 7640 max 7640 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: 321784 ave 321784 max 321784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321784 Ave neighs/atom = 139.18 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) = 6.112 | 6.112 | 6.112 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 -9309.0903 -9309.0903 35.154907 88.717987 8.9390233 -11334.236 -11334.236 100.09005 -34079.627 -23.171735 2.2345548 4897.8683 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2312 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 | | 1.192e-06 | | |100.00 Nlocal: 2312 ave 2312 max 2312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7640 ave 7640 max 7640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160892 ave 160892 max 160892 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 321784 ave 321784 max 321784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321784 Ave neighs/atom = 139.18 Neighbor list builds = 0 Dangerous builds = 0 2312 -9309.09030936458 eV 2.23455482757076 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:08