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 -61.8246 0) to (61.8206 61.8246 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.57181 5.57181 4.05 Created 933 atoms create_atoms CPU = 0.000267982 secs 933 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.57181 5.57181 4.05 Created 933 atoms create_atoms CPU = 0.00019598 secs 933 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 = 8.49954 ghost atom cutoff = 8.49954 binsize = 4.24977, bins = 15 30 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 8.49954 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 26 atoms, new total = 1840 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 = 8.49954 ghost atom cutoff = 8.49954 binsize = 4.24977, bins = 15 30 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.49954 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) = 5.603 | 5.603 | 5.603 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6142.1534 0 -6142.1534 -1500.5317 406 0 -6163.3686 0 -6163.3686 -5828.3087 Loop time of 5.39397 on 1 procs for 406 steps with 1840 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 = -6142.15337919 -6163.36860384 -6163.36860384 Force two-norm initial, final = 15.9959 1.21764e-05 Force max component initial, final = 3.20466 3.79248e-06 Final line search alpha, max atom move = 1 3.79248e-06 Iterations, force evaluations = 406 797 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2821 | 5.2821 | 5.2821 | 0.0 | 97.93 Neigh | 0.024904 | 0.024904 | 0.024904 | 0.0 | 0.46 Comm | 0.055808 | 0.055808 | 0.055808 | 0.0 | 1.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03113 | | | 0.58 Nlocal: 1840 ave 1840 max 1840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12448 ave 12448 max 12448 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: 258856 ave 258856 max 258856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 258856 Ave neighs/atom = 140.683 Neighbor list builds = 3 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 : 406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.611 | 5.611 | 5.611 Mbytes Step Temp E_pair E_mol TotEng Press Volume 406 0 -6163.3686 0 -6163.3686 -5828.3087 30958.47 1406 0 -6163.7003 0 -6163.7003 -1021.1841 30762.277 Loop time of 14.6655 on 1 procs for 1000 steps with 1840 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -6163.36860384 -6163.70032972 -6163.70034079 Force two-norm initial, final = 148.662 0.299791 Force max component initial, final = 108.378 0.261968 Final line search alpha, max atom move = 0.00286268 0.000749932 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.082 | 14.082 | 14.082 | 0.0 | 96.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13186 | 0.13186 | 0.13186 | 0.0 | 0.90 Output | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4516 | | | 3.08 Nlocal: 1840 ave 1840 max 1840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12451 ave 12451 max 12451 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: 258694 ave 258694 max 258694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 258694 Ave neighs/atom = 140.595 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 = 8.49954 ghost atom cutoff = 8.49954 binsize = 4.24977, bins = 15 30 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.49954 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) = 5.748 | 5.748 | 5.748 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6163.7003 0 -6163.7003 -1021.1841 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1840 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: 1840 ave 1840 max 1840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12434 ave 12434 max 12434 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: 259520 ave 259520 max 259520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 259520 Ave neighs/atom = 141.043 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) = 5.748 | 5.748 | 5.748 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 -6163.7003 -6163.7003 61.620096 123.64924 4.0374268 -1021.1841 -1021.1841 -13.599716 -3056.8376 6.8849513 2.5600773 1051.728 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1840 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: 1840 ave 1840 max 1840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12434 ave 12434 max 12434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129760 ave 129760 max 129760 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 259520 ave 259520 max 259520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 259520 Ave neighs/atom = 141.043 Neighbor list builds = 0 Dangerous builds = 0 1840 -6163.70034079408 eV 2.56007725000375 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:20