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 = 3.6583 3.6583 3.6583 Created orthogonal box = (0 -39.0636 0) to (27.6195 39.0636 5.17361) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.33009 6.16736 5.17361 Created 458 atoms create_atoms CPU = 0.000417948 secs 458 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.33009 6.16736 5.17361 Created 458 atoms create_atoms CPU = 0.000253916 secs 458 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 7 20 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 18 atoms, new total = 898 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 7 20 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.994 | 4.994 | 4.994 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3561.1514 0 -3561.1514 6089.8212 667 0 -3656.5658 0 -3656.5658 -98033.767 Loop time of 4.67793 on 1 procs for 667 steps with 898 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 = -3561.15142041 -3656.56215089 -3656.56578121 Force two-norm initial, final = 77.6815 0.191903 Force max component initial, final = 27.0706 0.0188572 Final line search alpha, max atom move = 1 0.0188572 Iterations, force evaluations = 667 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.518 | 4.518 | 4.518 | 0.0 | 96.58 Neigh | 0.074283 | 0.074283 | 0.074283 | 0.0 | 1.59 Comm | 0.053826 | 0.053826 | 0.053826 | 0.0 | 1.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0318 | | | 0.68 Nlocal: 898 ave 898 max 898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6162 ave 6162 max 6162 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: 150756 ave 150756 max 150756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 150756 Ave neighs/atom = 167.88 Neighbor list builds = 17 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 : 667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.994 | 4.994 | 4.994 Mbytes Step Temp E_pair E_mol TotEng Press Volume 667 0 -3656.5658 0 -3656.5658 -98033.767 11163.803 713 0 -3685.6118 0 -3685.6118 -3597.5391 10490.003 Loop time of 0.176534 on 1 procs for 46 steps with 898 atoms 102.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3656.56578121 -3685.60845923 -3685.61178773 Force two-norm initial, final = 1143.37 2.84382 Force max component initial, final = 966.438 1.57058 Final line search alpha, max atom move = 0.00011428 0.000179486 Iterations, force evaluations = 46 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16824 | 0.16824 | 0.16824 | 0.0 | 95.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018365 | 0.0018365 | 0.0018365 | 0.0 | 1.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006457 | | | 3.66 Nlocal: 898 ave 898 max 898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6157 ave 6157 max 6157 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: 150864 ave 150864 max 150864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 150864 Ave neighs/atom = 168 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 7 20 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 5.134 | 5.134 | 5.134 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3685.6118 0 -3685.6118 -3597.5391 Loop time of 9.53674e-07 on 1 procs for 0 steps with 898 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: 898 ave 898 max 898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6361 ave 6361 max 6361 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: 153704 ave 153704 max 153704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 153704 Ave neighs/atom = 171.163 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) = 5.134 | 5.134 | 5.134 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 -3685.6118 -3685.6118 27.18358 78.127149 4.9393181 -3597.5391 -3597.5391 -185.64931 -10377.95 -229.0175 2.293093 2044.5319 Loop time of 2.14577e-06 on 1 procs for 0 steps with 898 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: 898 ave 898 max 898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6361 ave 6361 max 6361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76852 ave 76852 max 76852 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 153704 ave 153704 max 153704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 153704 Ave neighs/atom = 171.163 Neighbor list builds = 0 Dangerous builds = 0 898 -3685.61178772523 eV 2.29309301066124 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04