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 = 3.61496 3.61496 3.61496 Created orthogonal box = (0 -58.7398 0) to (20.7664 58.7398 5.11233) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.66355 6.22959 5.11233 Created 530 atoms create_atoms CPU = 0.000371933 secs 530 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.66355 6.22959 5.11233 Created 530 atoms create_atoms CPU = 0.00024581 secs 530 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 = 8.46629 ghost atom cutoff = 8.46629 binsize = 4.23315, bins = 5 28 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 8.46629 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 10 atoms, new total = 1050 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 = 8.46629 ghost atom cutoff = 8.46629 binsize = 4.23315, bins = 5 28 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.46629 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) = 5.458 | 5.458 | 5.458 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3693.4751 0 -3693.4751 4175.894 50 0 -3711.2381 0 -3711.2381 -1303.2027 Loop time of 0.347291 on 1 procs for 50 steps with 1050 atoms 97.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3693.47509848 -3711.23511805 -3711.2381485 Force two-norm initial, final = 26.2504 0.170051 Force max component initial, final = 6.97493 0.0306758 Final line search alpha, max atom move = 1 0.0306758 Iterations, force evaluations = 50 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33224 | 0.33224 | 0.33224 | 0.0 | 95.67 Neigh | 0.0089669 | 0.0089669 | 0.0089669 | 0.0 | 2.58 Comm | 0.0038981 | 0.0038981 | 0.0038981 | 0.0 | 1.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00219 | | | 0.63 Nlocal: 1050 ave 1050 max 1050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8231 ave 8231 max 8231 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: 215296 ave 215296 max 215296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215296 Ave neighs/atom = 205.044 Neighbor list builds = 2 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 : 50 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.458 | 5.458 | 5.458 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50 0 -3711.2381 0 -3711.2381 -1303.2027 12472.146 52 0 -3711.2664 0 -3711.2664 1677.195 12445.004 Loop time of 0.0218101 on 1 procs for 2 steps with 1050 atoms 91.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3711.2381485 -3711.26551078 -3711.26641007 Force two-norm initial, final = 37.0804 2.47949 Force max component initial, final = 28.6205 2.43205 Final line search alpha, max atom move = 0.000173644 0.00042231 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02104 | 0.02104 | 0.02104 | 0.0 | 96.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 1.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005388 | | | 2.47 Nlocal: 1050 ave 1050 max 1050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8197 ave 8197 max 8197 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: 216840 ave 216840 max 216840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216840 Ave neighs/atom = 206.514 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 = 8.46629 ghost atom cutoff = 8.46629 binsize = 4.23315, bins = 5 28 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.46629 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) = 5.596 | 5.596 | 5.596 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3711.2664 0 -3711.2664 1677.195 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1050 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: 1050 ave 1050 max 1050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8197 ave 8197 max 8197 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: 218988 ave 218988 max 218988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218988 Ave neighs/atom = 208.56 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) = 5.596 | 5.596 | 5.596 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 -3711.2664 -3711.2664 20.739347 117.47953 5.1078454 1677.195 1677.195 -57.861904 4776.6181 312.82868 2.3769605 462.43041 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1050 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: 1050 ave 1050 max 1050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8197 ave 8197 max 8197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109494 ave 109494 max 109494 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218988 ave 218988 max 218988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218988 Ave neighs/atom = 208.56 Neighbor list builds = 0 Dangerous builds = 0 1050 -3711.26641006788 eV 2.37696054446069 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00