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 = 3.31169 3.31169 3.31169 Created orthogonal box = (0 -43.9378 0) to (26.9043 43.9378 8.11194) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.89169 4.99256 5.40796 Created 1072 atoms create_atoms CPU = 0.0004251 secs 1072 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.89169 4.99256 5.40796 Created 1072 atoms create_atoms CPU = 0.000403166 secs 1072 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 8 24 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 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 64 atoms, new total = 2080 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 8 24 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 6.479 | 6.479 | 6.479 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7901.9445 0 -7901.9445 30667.167 504 0 -8158.5198 0 -8158.5198 240477.93 Loop time of 11.9905 on 1 procs for 504 steps with 2080 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 = -7901.94452815 -8158.51213769 -8158.51976672 Force two-norm initial, final = 217.89 0.536954 Force max component initial, final = 30.7144 0.0373673 Final line search alpha, max atom move = 0.33373 0.0124706 Iterations, force evaluations = 504 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.805 | 11.805 | 11.805 | 0.0 | 98.45 Neigh | 0.086014 | 0.086014 | 0.086014 | 0.0 | 0.72 Comm | 0.054107 | 0.054107 | 0.054107 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04532 | | | 0.38 Nlocal: 2080 ave 2080 max 2080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8612 ave 8612 max 8612 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: 396644 ave 396644 max 396644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 396644 Ave neighs/atom = 190.694 Neighbor list builds = 8 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 : 504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.479 | 6.479 | 6.479 Mbytes Step Temp E_pair E_mol TotEng Press Volume 504 0 -8158.5198 0 -8158.5198 240477.93 19178.506 790 0 -8266.1784 0 -8266.1784 7474.5573 21293.899 Loop time of 3.57003 on 1 procs for 286 steps with 2080 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8158.51976672 -8266.17071067 -8266.17844324 Force two-norm initial, final = 3783.73 16.2083 Force max component initial, final = 3045.33 11.6562 Final line search alpha, max atom move = 0.000148554 0.00173158 Iterations, force evaluations = 286 301 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4755 | 3.4755 | 3.4755 | 0.0 | 97.35 Neigh | 0.017901 | 0.017901 | 0.017901 | 0.0 | 0.50 Comm | 0.014464 | 0.014464 | 0.014464 | 0.0 | 0.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.06212 | | | 1.74 Nlocal: 2080 ave 2080 max 2080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8249 ave 8249 max 8249 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: 361160 ave 361160 max 361160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361160 Ave neighs/atom = 173.635 Neighbor list builds = 2 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 8 24 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 6.231 | 6.231 | 6.231 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8266.1784 0 -8266.1784 7474.5573 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2080 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 | | 1.907e-06 | | |100.00 Nlocal: 2080 ave 2080 max 2080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8200 ave 8200 max 8200 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: 355212 ave 355212 max 355212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 355212 Ave neighs/atom = 170.775 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) = 6.231 | 6.231 | 6.231 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 -8266.1784 -8266.1784 29.304446 87.875627 8.2690046 7474.5573 7474.5573 955.26722 20966.875 501.52979 2.2748055 3899.9493 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2080 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: 2080 ave 2080 max 2080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8200 ave 8200 max 8200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 177606 ave 177606 max 177606 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 355212 ave 355212 max 355212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 355212 Ave neighs/atom = 170.775 Neighbor list builds = 0 Dangerous builds = 0 2080 -8266.17844323745 eV 2.27480554608142 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:16