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 = 3.99461 3.99461 3.99461 Created orthogonal box = (0 -60.3213 0) to (42.6507 60.3213 5.64923) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.73433 6.87828 5.64923 Created 916 atoms create_atoms CPU = 0.000515938 secs 916 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.73433 6.87828 5.64923 Created 916 atoms create_atoms CPU = 0.00041914 secs 916 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 = 7.6001 ghost atom cutoff = 7.6001 binsize = 3.80005, bins = 12 32 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 7.6001 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 1816 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 = 7.6001 ghost atom cutoff = 7.6001 binsize = 3.80005, bins = 12 32 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6001 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) = 5.556 | 5.556 | 5.556 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5931.3046 0 -5931.3046 2526.8546 29 0 -5956.6493 0 -5956.6493 -1074.1065 Loop time of 0.634945 on 1 procs for 29 steps with 1816 atoms 100.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5931.3045533 -5956.6437426 -5956.64933262 Force two-norm initial, final = 24.7099 0.158181 Force max component initial, final = 5.7701 0.0144937 Final line search alpha, max atom move = 1 0.0144937 Iterations, force evaluations = 29 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62362 | 0.62362 | 0.62362 | 0.0 | 98.22 Neigh | 0.0064142 | 0.0064142 | 0.0064142 | 0.0 | 1.01 Comm | 0.002763 | 0.002763 | 0.002763 | 0.0 | 0.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002152 | | | 0.34 Nlocal: 1816 ave 1816 max 1816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7893 ave 7893 max 7893 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: 238960 ave 238960 max 238960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238960 Ave neighs/atom = 131.586 Neighbor list builds = 1 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 : 29 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.556 | 5.556 | 5.556 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29 0 -5956.6493 0 -5956.6493 -1074.1065 29068.071 30 0 -5956.6511 0 -5956.6511 -840.19328 29051.022 Loop time of 0.027323 on 1 procs for 1 steps with 1816 atoms 109.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5956.64933262 -5956.64933262 -5956.65108875 Force two-norm initial, final = 7.82563 0.346475 Force max component initial, final = 5.79382 0.219048 Final line search alpha, max atom move = 0.000172598 3.78071e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026865 | 0.026865 | 0.026865 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003378 | | | 1.24 Nlocal: 1816 ave 1816 max 1816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7879 ave 7879 max 7879 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: 239952 ave 239952 max 239952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239952 Ave neighs/atom = 132.132 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 = 7.6001 ghost atom cutoff = 7.6001 binsize = 3.80005, bins = 12 32 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6001 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) = 5.694 | 5.694 | 5.694 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5956.6511 0 -5956.6511 -840.19328 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1816 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: 1816 ave 1816 max 1816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7879 ave 7879 max 7879 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: 239968 ave 239968 max 239968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239968 Ave neighs/atom = 132.141 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) = 5.694 | 5.694 | 5.694 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 -5956.6511 -5956.6511 42.638843 120.64252 5.647492 -840.19328 -840.19328 11.943045 -2520.446 -12.076867 2.5975316 815.61987 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1816 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: 1816 ave 1816 max 1816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7879 ave 7879 max 7879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 119984 ave 119984 max 119984 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239968 ave 239968 max 239968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239968 Ave neighs/atom = 132.141 Neighbor list builds = 0 Dangerous builds = 0 1816 -5956.6510887464 eV 2.59753155952701 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00