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 -55.3113 0) to (55.3072 55.3113 4.06627) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.08229 5.08229 4.06627 Created 742 atoms create_atoms CPU = 0.000228882 secs 742 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.08229 5.08229 4.06627 Created 742 atoms create_atoms CPU = 0.000123024 secs 742 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 = 18 36 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 24 atoms, new total = 1460 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 = 18 36 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) = 13.6 | 13.6 | 13.6 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4866.7504 0 -4866.7504 -10188.406 165 0 -4884.8346 0 -4884.8346 -14915.446 Loop time of 32.3849 on 1 procs for 165 steps with 1460 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 = -4866.7503536 -4884.83460786 -4884.83460786 Force two-norm initial, final = 8.05361 0.00843624 Force max component initial, final = 1.22283 0.00313082 Final line search alpha, max atom move = 0.000488281 1.52872e-06 Iterations, force evaluations = 165 375 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.321 | 32.321 | 32.321 | 0.0 | 99.80 Neigh | 0.024824 | 0.024824 | 0.024824 | 0.0 | 0.08 Comm | 0.028947 | 0.028947 | 0.028947 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0106 | | | 0.03 Nlocal: 1460 ave 1460 max 1460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16841 ave 16841 max 16841 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: 78600 ave 78600 max 78600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 78600 Ave neighs/atom = 53.8356 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 : 165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.61 | 13.61 | 13.61 Mbytes Step Temp E_pair E_mol TotEng Press Volume 165 0 -4884.8346 0 -4884.8346 -14915.446 24878.377 1165 0 -4886.6783 0 -4886.6783 -3656.2493 24513.49 Loop time of 177.112 on 1 procs for 1000 steps with 1460 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 = -4884.83460786 -4886.67828984 -4886.67829429 Force two-norm initial, final = 290.207 0.221169 Force max component initial, final = 250.984 0.220367 Final line search alpha, max atom move = 0.015632 0.00344477 Iterations, force evaluations = 1000 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 176.55 | 176.55 | 176.55 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15044 | 0.15044 | 0.15044 | 0.0 | 0.08 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4149 | | | 0.23 Nlocal: 1460 ave 1460 max 1460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16866 ave 16866 max 16866 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: 78724 ave 78724 max 78724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 78724 Ave neighs/atom = 53.9205 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 = 18 36 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) = 12.25 | 12.25 | 12.25 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4886.6783 0 -4886.6783 -3656.2493 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1460 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: 1460 ave 1460 max 1460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16929 ave 16929 max 16929 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: 78864 ave 78864 max 78864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 78864 Ave neighs/atom = 54.0164 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) = 12.25 | 12.25 | 12.25 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 -4886.6783 -4886.6783 54.525566 110.62262 4.0640687 -3656.2493 -3656.2493 -14.199404 -10954.124 -0.42442162 2.2018693 936.80859 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1460 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: 1460 ave 1460 max 1460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16929 ave 16929 max 16929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39432 ave 39432 max 39432 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 78864 ave 78864 max 78864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 78864 Ave neighs/atom = 54.0164 Neighbor list builds = 0 Dangerous builds = 0 1460 -4886.67829428914 eV 2.20186927904736 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:03:29