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 = 4.34869 4.34869 4.04999 Created 681 atoms create_atoms CPU = 0.000202179 secs 681 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.34869 4.34869 4.04999 Created 681 atoms create_atoms CPU = 9.20296e-05 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 23 atoms, new total = 1339 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) = 7.397 | 7.397 | 7.397 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4472.025 0 -4472.025 -2007.0928 162 0 -4487.2642 0 -4487.2642 -9521.5606 Loop time of 1.79681 on 1 procs for 162 steps with 1339 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4472.02495184 -4487.26416422 -4487.26416422 Force two-norm initial, final = 11.1354 1.67793e-05 Force max component initial, final = 2.77283 2.36717e-06 Final line search alpha, max atom move = 1 2.36717e-06 Iterations, force evaluations = 162 316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7713 | 1.7713 | 1.7713 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015724 | 0.015724 | 0.015724 | 0.0 | 0.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009737 | | | 0.54 Nlocal: 1339 ave 1339 max 1339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8801 ave 8801 max 8801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92448 ave 92448 max 92448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92448 Ave neighs/atom = 69.0426 Neighbor list builds = 0 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 : 162 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 162 0 -4487.2642 0 -4487.2642 -9521.5606 22587.884 1162 0 -4487.6922 0 -4487.6922 -3000.4073 22400.358 Loop time of 10.4481 on 1 procs for 1000 steps with 1339 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -4487.26416422 -4487.69219986 -4487.69219988 Force two-norm initial, final = 144.878 0.0139088 Force max component initial, final = 104.043 0.00947479 Final line search alpha, max atom move = 0.159558 0.00151178 Iterations, force evaluations = 1000 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.062 | 10.062 | 10.062 | 0.0 | 96.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086799 | 0.086799 | 0.086799 | 0.0 | 0.83 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2995 | | | 2.87 Nlocal: 1339 ave 1339 max 1339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8851 ave 8851 max 8851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 93436 ave 93436 max 93436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 93436 Ave neighs/atom = 69.7804 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) = 7.029 | 7.029 | 7.029 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4487.6922 0 -4487.6922 -3000.4073 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1339 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: 1339 ave 1339 max 1339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8879 ave 8879 max 8879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 93504 ave 93504 max 93504 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 = 93504 Ave neighs/atom = 69.8312 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) = 7.029 | 7.029 | 7.029 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 -4487.6922 -4487.6922 52.574922 105.61904 4.0339834 -3000.4073 -3000.4073 -0.67472173 -9000.25 -0.29723466 2.6272186 318.93142 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1339 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: 1339 ave 1339 max 1339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8879 ave 8879 max 8879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 93504 ave 93504 max 93504 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 187008 ave 187008 max 187008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187008 Ave neighs/atom = 139.662 Neighbor list builds = 0 Dangerous builds = 0 1339 -4487.69219908926 eV 2.62721855742992 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:12