LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.86934 3.86934 3.86934 Created orthogonal box = (0 -68.4594 0) to (68.4556 68.4594 3.86934) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.4677 5.4677 3.86934 Created 1254 atoms create_atoms CPU = 0.000322104 secs 1254 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.4677 5.4677 3.86934 Created 1254 atoms create_atoms CPU = 0.000257015 secs 1254 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 = 8.19533 ghost atom cutoff = 8.19533 binsize = 4.09766, bins = 17 34 1 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 8.19533 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 32 atoms, new total = 2476 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 = 8.19533 ghost atom cutoff = 8.19533 binsize = 4.09766, bins = 17 34 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.19533 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) = 10.03 | 10.03 | 10.03 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7867.2084 0 -7867.2084 -537.20234 361 0 -7926.7412 0 -7926.7412 -13447.174 Loop time of 6.01857 on 1 procs for 361 steps with 2476 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 = -7867.20835643 -7926.74116353 -7926.74116353 Force two-norm initial, final = 54.9806 3.61306e-05 Force max component initial, final = 9.71962 7.51821e-06 Final line search alpha, max atom move = 1 7.51821e-06 Iterations, force evaluations = 361 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8847 | 5.8847 | 5.8847 | 0.0 | 97.78 Neigh | 0.043712 | 0.043712 | 0.043712 | 0.0 | 0.73 Comm | 0.055679 | 0.055679 | 0.055679 | 0.0 | 0.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03445 | | | 0.57 Nlocal: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14689 ave 14689 max 14689 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: 364116 ave 364116 max 364116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364116 Ave neighs/atom = 147.058 Neighbor list builds = 5 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 : 361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.03 | 10.03 | 10.03 Mbytes Step Temp E_pair E_mol TotEng Press Volume 361 0 -7926.7412 0 -7926.7412 -13447.174 36266.743 1361 0 -7927.6704 0 -7927.6704 -3358.3715 36007.638 Loop time of 18.3954 on 1 procs for 1000 steps with 2476 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -7926.74116353 -7927.67040016 -7927.67040022 Force two-norm initial, final = 351.305 0.0520907 Force max component initial, final = 266.011 0.0466705 Final line search alpha, max atom move = 0.105791 0.00493731 Iterations, force evaluations = 1000 1995 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.705 | 17.705 | 17.705 | 0.0 | 96.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14982 | 0.14982 | 0.14982 | 0.0 | 0.81 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5407 | | | 2.94 Nlocal: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14659 ave 14659 max 14659 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: 361440 ave 361440 max 361440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361440 Ave neighs/atom = 145.977 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.19533 ghost atom cutoff = 8.19533 binsize = 4.09766, bins = 17 34 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.19533 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) = 9.539 | 9.539 | 9.539 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7927.6704 0 -7927.6704 -3358.3715 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2476 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: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14679 ave 14679 max 14679 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: 385664 ave 385664 max 385664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385664 Ave neighs/atom = 155.761 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.539 | 9.539 | 9.539 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 -7927.6704 -7927.6704 68.340011 136.91886 3.8481883 -3358.3715 -3358.3715 -2.0731224 -10072.627 -0.4141546 2.4905681 169.10718 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2476 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: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 192832 ave 192832 max 192832 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 385664 ave 385664 max 385664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385664 Ave neighs/atom = 155.761 Neighbor list builds = 0 Dangerous builds = 0 2476 -7927.67040022036 eV 2.49056807367011 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:24