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 = 4.04999 4.04999 4.04999 Created orthogonal box = (0 -52.8095 0) to (52.8055 52.8095 4.04999) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.59117 5.59117 4.04999 Created 681 atoms create_atoms CPU = 0.000344992 secs 681 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.59117 5.59117 4.04999 Created 681 atoms create_atoms CPU = 0.000182867 secs 681 atoms in group lower Displacing atoms ... Reading potential file ./SM_667696763561_000-files/b'AlCu.adp' with DATE: 2011-06-20 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 = 13 26 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 adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Deleted 22 atoms, new total = 1340 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 = 13 26 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 7.396 | 7.396 | 7.396 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4470.0891 0 -4470.0891 -1833.43 208 0 -4488.1141 0 -4488.1141 -7476.6846 Loop time of 2.28925 on 1 procs for 208 steps with 1340 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4470.08913447 -4488.11414993 -4488.11414993 Force two-norm initial, final = 14.8161 2.31151e-05 Force max component initial, final = 3.06027 4.26196e-06 Final line search alpha, max atom move = 1 4.26196e-06 Iterations, force evaluations = 208 407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2546 | 2.2546 | 2.2546 | 0.0 | 98.49 Neigh | 0.0017679 | 0.0017679 | 0.0017679 | 0.0 | 0.08 Comm | 0.020373 | 0.020373 | 0.020373 | 0.0 | 0.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01247 | | | 0.54 Nlocal: 1340 ave 1340 max 1340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8775 ave 8775 max 8775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 93093 ave 93093 max 93093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 93093 Ave neighs/atom = 69.4724 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 : 208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.397 | 7.397 | 7.397 Mbytes Step Temp E_pair E_mol TotEng Press Volume 208 0 -4488.1141 0 -4488.1141 -7476.6846 22587.884 1189 0 -4488.4966 0 -4488.4966 -1386.2714 22411.154 Loop time of 10.7332 on 1 procs for 981 steps with 1340 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4488.11414993 -4488.49656528 -4488.49656528 Force two-norm initial, final = 136.902 0.00292873 Force max component initial, final = 100.203 0.00275025 Final line search alpha, max atom move = 1 0.00275025 Iterations, force evaluations = 981 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.335 | 10.335 | 10.335 | 0.0 | 96.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087919 | 0.087919 | 0.087919 | 0.0 | 0.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3098 | | | 2.89 Nlocal: 1340 ave 1340 max 1340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8820 ave 8820 max 8820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 93208 ave 93208 max 93208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 93208 Ave neighs/atom = 69.5582 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 = 13 26 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton 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, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4488.4966 0 -4488.4966 -1386.2714 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1340 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 | | 1.907e-06 | | |100.00 Nlocal: 1340 ave 1340 max 1340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8830 ave 8830 max 8830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 93244 ave 93244 max 93244 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 93244 Ave neighs/atom = 69.5851 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) = 7.028 | 7.028 | 7.028 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 -4488.4966 -4488.4966 52.628397 105.61904 4.0318268 -1386.2714 -1386.2714 0.0078180603 -4159.0178 0.19573403 2.4815161 862.86876 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1340 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: 1340 ave 1340 max 1340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8830 ave 8830 max 8830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 93244 ave 93244 max 93244 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 186488 ave 186488 max 186488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 186488 Ave neighs/atom = 139.17 Neighbor list builds = 0 Dangerous builds = 0 1340 -4488.49656449051 eV 2.48151609167754 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:13