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 = 4.05 4.05 4.05 Created orthogonal box = (0 -67.0435 0) to (67.0394 67.0435 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.38273 5.38273 4.05 Created 1097 atoms create_atoms CPU = 0.000397921 secs 1097 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.38273 5.38273 4.05 Created 1097 atoms create_atoms CPU = 0.000272036 secs 1097 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 17 33 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 8.28721 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 27 atoms, new total = 2167 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 17 33 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.28721 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) = 6.053 | 6.053 | 6.053 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7243.7192 0 -7243.7192 -1700.9666 309 0 -7262.623 0 -7262.623 -5383.4851 Loop time of 3.59953 on 1 procs for 309 steps with 2167 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7243.71916369 -7262.62297816 -7262.62297816 Force two-norm initial, final = 14.3765 2.07554e-05 Force max component initial, final = 3.16132 8.4649e-06 Final line search alpha, max atom move = 1 8.4649e-06 Iterations, force evaluations = 309 611 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5174 | 3.5174 | 3.5174 | 0.0 | 97.72 Neigh | 0.013938 | 0.013938 | 0.013938 | 0.0 | 0.39 Comm | 0.041727 | 0.041727 | 0.041727 | 0.0 | 1.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02648 | | | 0.74 Nlocal: 2167 ave 2167 max 2167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12988 ave 12988 max 12988 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: 301802 ave 301802 max 301802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 301802 Ave neighs/atom = 139.272 Neighbor list builds = 2 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 : 309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.053 | 6.053 | 6.053 Mbytes Step Temp E_pair E_mol TotEng Press Volume 309 0 -7262.623 0 -7262.623 -5383.4851 36405.91 1309 0 -7262.9717 0 -7262.9717 -991.69799 36199.795 Loop time of 13.4825 on 1 procs for 1000 steps with 2167 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -7262.62297816 -7262.97165515 -7262.9716727 Force two-norm initial, final = 159.901 0.718746 Force max component initial, final = 115.868 0.663526 Final line search alpha, max atom move = 0.00158475 0.00105152 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.868 | 12.868 | 12.868 | 0.0 | 95.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13393 | 0.13393 | 0.13393 | 0.0 | 0.99 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4804 | | | 3.56 Nlocal: 2167 ave 2167 max 2167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12998 ave 12998 max 12998 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: 301962 ave 301962 max 301962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 301962 Ave neighs/atom = 139.346 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 17 33 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.28721 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) = 6.191 | 6.191 | 6.191 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7262.9717 0 -7262.9717 -991.69799 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2167 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: 2167 ave 2167 max 2167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12998 ave 12998 max 12998 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: 302056 ave 302056 max 302056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 302056 Ave neighs/atom = 139.389 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) = 6.191 | 6.191 | 6.191 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 -7262.9717 -7262.9717 66.865709 134.08696 4.0375333 -991.69799 -991.69799 10.565183 -2956.3824 -29.276784 2.5572972 1284.1734 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2167 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: 2167 ave 2167 max 2167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12998 ave 12998 max 12998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 151028 ave 151028 max 151028 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 302056 ave 302056 max 302056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 302056 Ave neighs/atom = 139.389 Neighbor list builds = 0 Dangerous builds = 0 2167 -7262.9716726005 eV 2.55729723663822 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:17