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 = 4.03208 4.03208 4.03208 Created orthogonal box = (0 -66.0121 0) to (46.6747 66.0121 5.70223) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.96638 6.40377 5.70223 Created 1080 atoms create_atoms CPU = 0.000588179 secs 1080 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.96638 6.40377 5.70223 Created 1080 atoms create_atoms CPU = 0.000462055 secs 1080 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 = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 13 35 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 7.55805 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 2144 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 = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 13 35 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.55805 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) = 5.622 | 5.622 | 5.622 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7119.5321 0 -7119.5321 10742.965 24 0 -7193.2763 0 -7193.2763 2043.4059 Loop time of 0.226916 on 1 procs for 24 steps with 2144 atoms 97.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7119.53209189 -7193.27007934 -7193.27633356 Force two-norm initial, final = 56.6649 0.201967 Force max component initial, final = 7.16744 0.0218162 Final line search alpha, max atom move = 1 0.0218162 Iterations, force evaluations = 24 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21457 | 0.21457 | 0.21457 | 0.0 | 94.56 Neigh | 0.007071 | 0.007071 | 0.007071 | 0.0 | 3.12 Comm | 0.0029047 | 0.0029047 | 0.0029047 | 0.0 | 1.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002368 | | | 1.04 Nlocal: 2144 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8930 ave 8930 max 8930 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: 274624 ave 274624 max 274624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274624 Ave neighs/atom = 128.09 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 : 24 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.622 | 5.622 | 5.622 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24 0 -7193.2763 0 -7193.2763 2043.4059 35138.209 26 0 -7193.3143 0 -7193.3143 438.83777 35207.962 Loop time of 0.021759 on 1 procs for 2 steps with 2144 atoms 91.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7193.27633356 -7193.3132308 -7193.31431785 Force two-norm initial, final = 54.4662 3.56235 Force max component initial, final = 44.1274 3.52616 Final line search alpha, max atom move = 0.000137182 0.000483725 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020756 | 0.020756 | 0.020756 | 0.0 | 95.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007932 | | | 3.65 Nlocal: 2144 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8930 ave 8930 max 8930 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: 272992 ave 272992 max 272992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272992 Ave neighs/atom = 127.328 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 = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 13 35 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.55805 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) = 5.76 | 5.76 | 5.76 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7193.3143 0 -7193.3143 438.83777 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2144 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: 2144 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8930 ave 8930 max 8930 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: 269648 ave 269648 max 269648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269648 Ave neighs/atom = 125.769 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) = 5.76 | 5.76 | 5.76 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 -7193.3143 -7193.3143 46.706864 132.02414 5.709615 438.83777 438.83777 -160.57236 1498.3295 -21.243849 2.67131 972.03991 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2144 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: 2144 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8930 ave 8930 max 8930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134824 ave 134824 max 134824 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269648 ave 269648 max 269648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269648 Ave neighs/atom = 125.769 Neighbor list builds = 0 Dangerous builds = 0 2144 -7193.31431785386 eV 2.67131000271808 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00