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 = 4.06627 4.06627 4.06627 Created orthogonal box = (0 -47.4245 0) to (23.7102 47.4245 4.06627) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.57888 5.57888 4.06627 Created 274 atoms create_atoms CPU = 0.000171185 secs 274 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.57888 5.57888 4.06627 Created 274 atoms create_atoms CPU = 6.79493e-05 secs 274 atoms in group lower Displacing atoms ... Reading potential file ./SM_566399258279_000-files/b'AlCu.bop.table' with DATE: 2015-07-06 Reading potential file ./SM_566399258279_000-files/b'AlCu.bop.table' with DATE: 2015-07-06 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 = 6.2 ghost atom cutoff = 12.7 binsize = 3.1, bins = 8 31 2 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional, copy from (2) attributes: full, newton on pair build: copy stencil: none bin: none (2) pair bop, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Deleted 12 atoms, new total = 536 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 = 6.2 ghost atom cutoff = 12.7 binsize = 3.1, bins = 8 31 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair bop, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 7.91 | 7.91 | 7.91 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1782.7843 0 -1782.7843 -10363.119 214 0 -1791.0765 0 -1791.0765 -15216.743 Loop time of 14.7442 on 1 procs for 214 steps with 536 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -1782.78432871 -1791.07653328 -1791.07653328 Force two-norm initial, final = 6.94523 0.000767334 Force max component initial, final = 1.63107 6.67277e-05 Final line search alpha, max atom move = 0.015625 1.04262e-06 Iterations, force evaluations = 214 427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.693 | 14.693 | 14.693 | 0.0 | 99.65 Neigh | 0.028591 | 0.028591 | 0.028591 | 0.0 | 0.19 Comm | 0.017757 | 0.017757 | 0.017757 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005366 | | | 0.04 Nlocal: 536 ave 536 max 536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9292 ave 9292 max 9292 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: 28940 ave 28940 max 28940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28940 Ave neighs/atom = 53.9925 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 : 214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.91 | 7.91 | 7.91 Mbytes Step Temp E_pair E_mol TotEng Press Volume 214 0 -1791.0765 0 -1791.0765 -15216.743 9144.5964 1214 0 -1791.6864 0 -1791.6864 -4257.707 9013.3076 Loop time of 68.691 on 1 procs for 1000 steps with 536 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 = -1791.07653328 -1791.68640525 -1791.68640525 Force two-norm initial, final = 103.948 0.00411974 Force max component initial, final = 87.31 0.00352229 Final line search alpha, max atom move = 0.890562 0.00313681 Iterations, force evaluations = 1000 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.404 | 68.404 | 68.404 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080282 | 0.080282 | 0.080282 | 0.0 | 0.12 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2071 | | | 0.30 Nlocal: 536 ave 536 max 536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9278 ave 9278 max 9278 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: 28956 ave 28956 max 28956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28956 Ave neighs/atom = 54.0224 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 = 6.2 ghost atom cutoff = 12.7 binsize = 3.1, bins = 8 31 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair bop, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard (2) compute centro/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (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) = 7.418 | 7.418 | 7.418 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1791.6864 0 -1791.6864 -4257.707 Loop time of 9.53674e-07 on 1 procs for 0 steps with 536 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: 536 ave 536 max 536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9355 ave 9355 max 9355 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: 29032 ave 29032 max 29032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29032 Ave neighs/atom = 54.1642 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) = 7.418 | 7.418 | 7.418 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 -1791.6864 -1791.6864 23.404211 94.849014 4.0602929 -4257.707 -4257.707 -0.61802964 -12772.153 -0.34941589 2.3212603 397.35359 Loop time of 9.53674e-07 on 1 procs for 0 steps with 536 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: 536 ave 536 max 536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9355 ave 9355 max 9355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14516 ave 14516 max 14516 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 29032 ave 29032 max 29032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29032 Ave neighs/atom = 54.1642 Neighbor list builds = 0 Dangerous builds = 0 536 -1791.68640524999 eV 2.32126034220878 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:23