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 -64.2974 0) to (64.2934 64.2974 4.06627) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.65782 5.65782 4.06627 Created 1002 atoms create_atoms CPU = 0.000285864 secs 1002 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.65782 5.65782 4.06627 Created 1002 atoms create_atoms CPU = 0.000185966 secs 1002 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 = 21 42 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 = 1980 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 = 21 42 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) = 14.97 | 14.97 | 14.97 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6601.7708 0 -6601.7708 -9361.8944 437 0 -6630.1327 0 -6630.1327 -12959.776 Loop time of 104.256 on 1 procs for 437 steps with 1980 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 = -6601.77080363 -6630.13272482 -6630.13272482 Force two-norm initial, final = 13.2277 0.00663917 Force max component initial, final = 2.41861 0.0023417 Final line search alpha, max atom move = 0.00195312 4.57364e-06 Iterations, force evaluations = 437 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.11 | 104.11 | 104.11 | 0.0 | 99.86 Neigh | 0.03313 | 0.03313 | 0.03313 | 0.0 | 0.03 Comm | 0.084504 | 0.084504 | 0.084504 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03307 | | | 0.03 Nlocal: 1980 ave 1980 max 1980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21148 ave 21148 max 21148 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: 107144 ave 107144 max 107144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107144 Ave neighs/atom = 54.1131 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 : 437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.98 | 14.98 | 14.98 Mbytes Step Temp E_pair E_mol TotEng Press Volume 437 0 -6630.1327 0 -6630.1327 -12959.776 33619.083 1155 0 -6631.8604 0 -6631.8604 -3976.0493 33215.766 Loop time of 185.697 on 1 procs for 718 steps with 1980 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 = -6630.13272482 -6631.86037818 -6631.86037818 Force two-norm initial, final = 321.609 0.00703913 Force max component initial, final = 284.472 0.00454257 Final line search alpha, max atom move = 0.000165813 7.53219e-07 Iterations, force evaluations = 718 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 185.15 | 185.15 | 185.15 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14393 | 0.14393 | 0.14393 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3991 | | | 0.21 Nlocal: 1980 ave 1980 max 1980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21148 ave 21148 max 21148 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: 107240 ave 107240 max 107240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107240 Ave neighs/atom = 54.1616 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 = 21 42 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) = 13.61 | 13.61 | 13.61 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6631.8604 0 -6631.8604 -3976.0493 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1980 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: 1980 ave 1980 max 1980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21211 ave 21211 max 21211 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: 107508 ave 107508 max 107508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107508 Ave neighs/atom = 54.297 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) = 13.61 | 13.61 | 13.61 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 -6631.8604 -6631.8604 63.513089 128.59486 4.0668433 -3976.0493 -3976.0493 -0.013132255 -11927.916 -0.21914355 2.4264484 737.41521 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1980 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: 1980 ave 1980 max 1980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21211 ave 21211 max 21211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53754 ave 53754 max 53754 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 107508 ave 107508 max 107508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107508 Ave neighs/atom = 54.297 Neighbor list builds = 0 Dangerous builds = 0 1980 -6631.86037818033 eV 2.42644835362819 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:04:50