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 = 4.032 4.032 4.032 Created orthogonal box = (0 -75.0036 0) to (74.9995 75.0036 4.032) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6358 5.6358 4.032 Created 1386 atoms create_atoms CPU = 0.000498056 secs 1386 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6358 5.6358 4.032 Created 1386 atoms create_atoms CPU = 0.000346899 secs 1386 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 = 8.875 ghost atom cutoff = 8.875 binsize = 4.4375, 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 8.875 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 34 atoms, new total = 2738 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 = 8.875 ghost atom cutoff = 8.875 binsize = 4.4375, bins = 17 34 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.875 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) = 10.48 | 10.48 | 10.48 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9157.8369 0 -9157.8369 -1058.1929 446 0 -9181.1397 0 -9181.1397 -5512.1634 Loop time of 9.66132 on 1 procs for 446 steps with 2738 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 = -9157.83687793 -9181.13968094 -9181.13968094 Force two-norm initial, final = 21.7851 4.55951e-07 Force max component initial, final = 3.9944 6.86422e-08 Final line search alpha, max atom move = 1 6.86422e-08 Iterations, force evaluations = 446 883 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5111 | 9.5111 | 9.5111 | 0.0 | 98.45 Neigh | 0.0085549 | 0.0085549 | 0.0085549 | 0.0 | 0.09 Comm | 0.090855 | 0.090855 | 0.090855 | 0.0 | 0.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05077 | | | 0.53 Nlocal: 2738 ave 2738 max 2738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17726 ave 17726 max 17726 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: 479584 ave 479584 max 479584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 479584 Ave neighs/atom = 175.159 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 : 446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.48 | 10.48 | 10.48 Mbytes Step Temp E_pair E_mol TotEng Press Volume 446 0 -9181.1397 0 -9181.1397 -5512.1634 45361.876 1446 0 -9181.4677 0 -9181.4677 -1492.7031 45132.706 Loop time of 21.8522 on 1 procs for 1000 steps with 2738 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -9181.13968094 -9181.46768044 -9181.4676806 Force two-norm initial, final = 178.699 0.0877014 Force max component initial, final = 132.812 0.0856205 Final line search alpha, max atom move = 0.0953512 0.00816401 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.105 | 21.105 | 21.105 | 0.0 | 96.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16364 | 0.16364 | 0.16364 | 0.0 | 0.75 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.584 | | | 2.67 Nlocal: 2738 ave 2738 max 2738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16167 ave 16167 max 16167 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: 479820 ave 479820 max 479820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 479820 Ave neighs/atom = 175.245 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 = 8.875 ghost atom cutoff = 8.875 binsize = 4.4375, bins = 17 34 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.875 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) = 9.982 | 9.982 | 9.982 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9181.4677 0 -9181.4677 -1492.7031 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2738 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: 2738 ave 2738 max 2738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16182 ave 16182 max 16182 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: 480156 ave 480156 max 480156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 480156 Ave neighs/atom = 175.367 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) = 9.982 | 9.982 | 9.982 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 -9181.4677 -9181.4677 74.898202 150.00713 4.0170577 -1492.7031 -1492.7031 -0.53841544 -4474.5428 -3.028197 2.4952724 995.70244 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2738 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: 2738 ave 2738 max 2738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16182 ave 16182 max 16182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 240078 ave 240078 max 240078 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 480156 ave 480156 max 480156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 480156 Ave neighs/atom = 175.367 Neighbor list builds = 0 Dangerous builds = 0 2738 -9181.46768059931 eV 2.49527243401954 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:31