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 -44.7377 0) to (44.7337 44.7377 4.04999) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.40003 4.40003 4.04999 Created 490 atoms create_atoms CPU = 0.000181913 secs 490 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.40003 4.40003 4.04999 Created 490 atoms create_atoms CPU = 7.10487e-05 secs 490 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 = 11 22 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 18 atoms, new total = 962 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 = 11 22 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) = 7.265 | 7.265 | 7.265 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3208.2755 0 -3208.2755 -660.52068 168 0 -3222.1259 0 -3222.1259 -8106.3527 Loop time of 1.18587 on 1 procs for 168 steps with 962 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3208.27552311 -3222.12590527 -3222.12590527 Force two-norm initial, final = 12.6031 7.5176e-06 Force max component initial, final = 3.61004 1.89793e-06 Final line search alpha, max atom move = 1 1.89793e-06 Iterations, force evaluations = 168 328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1655 | 1.1655 | 1.1655 | 0.0 | 98.28 Neigh | 0.0012228 | 0.0012228 | 0.0012228 | 0.0 | 0.10 Comm | 0.011968 | 0.011968 | 0.011968 | 0.0 | 1.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007164 | | | 0.60 Nlocal: 962 ave 962 max 962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6858 ave 6858 max 6858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 67096 ave 67096 max 67096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67096 Ave neighs/atom = 69.7464 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 : 168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.265 | 7.265 | 7.265 Mbytes Step Temp E_pair E_mol TotEng Press Volume 168 0 -3222.1259 0 -3222.1259 -8106.3527 16210.353 1168 0 -3222.3916 0 -3222.3916 -2138.0236 16086.455 Loop time of 8.0688 on 1 procs for 1000 steps with 962 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 = -3222.12590527 -3222.39157326 -3222.39157326 Force two-norm initial, final = 95.4526 0.00184154 Force max component initial, final = 73.7392 0.00105048 Final line search alpha, max atom move = 0.20456 0.000214886 Iterations, force evaluations = 1000 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7573 | 7.7573 | 7.7573 | 0.0 | 96.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068776 | 0.068776 | 0.068776 | 0.0 | 0.85 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2427 | | | 3.01 Nlocal: 962 ave 962 max 962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6853 ave 6853 max 6853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 67070 ave 67070 max 67070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67070 Ave neighs/atom = 69.7193 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 = 11 22 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) = 6.896 | 6.896 | 6.896 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3222.3916 0 -3222.3916 -2138.0236 Loop time of 9.53674e-07 on 1 procs for 0 steps with 962 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: 962 ave 962 max 962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6868 ave 6868 max 6868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 67112 ave 67112 max 67112 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 = 67112 Ave neighs/atom = 69.763 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) = 6.896 | 6.896 | 6.896 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 -3222.3916 -3222.3916 44.613783 89.475405 4.0298384 -2138.0236 -2138.0236 0.10434508 -6414.1789 0.0036906126 2.5762009 395.52487 Loop time of 9.53674e-07 on 1 procs for 0 steps with 962 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: 962 ave 962 max 962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6868 ave 6868 max 6868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 67112 ave 67112 max 67112 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134224 ave 134224 max 134224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134224 Ave neighs/atom = 139.526 Neighbor list builds = 0 Dangerous builds = 0 962 -3222.39157269292 eV 2.57620094424522 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:09