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 = 4.05 4.05 4.05 Created orthogonal box = (0 -80.3942 0) to (80.3902 80.3942 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.71301 5.71301 4.05 Created 1577 atoms create_atoms CPU = 0.000380039 secs 1577 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.71301 5.71301 4.05 Created 1577 atoms create_atoms CPU = 0.000272989 secs 1577 atoms in group lower Displacing atoms ... Reading potential file ./SM_656517352485_000-files/b'library.meam' with DATE: 2012-06-29 Reading potential file ./SM_656517352485_000-files/b'AlSiMgCuFe.meam' with DATE: 2012-06-29 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 23 46 2 3 neighbor lists, perpetual/occasional/extra = 2 1 0 (1) command delete_atoms, occasional, copy from (2) attributes: full, newton on pair build: copy stencil: none bin: none (2) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) pair meam/c, perpetual, half/full from (2) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Deleted 35 atoms, new total = 3119 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 23 46 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 26.19 | 26.19 | 26.19 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10402.987 0 -10402.987 -961.18862 447 0 -10437.532 0 -10437.532 -6485.5331 Loop time of 38.3189 on 1 procs for 447 steps with 3119 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 = -10402.9874805 -10437.5319979 -10437.5319979 Force two-norm initial, final = 17.0235 3.65229e-05 Force max component initial, final = 3.67096 9.23264e-06 Final line search alpha, max atom move = 1 9.23264e-06 Iterations, force evaluations = 447 885 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.196 | 38.196 | 38.196 | 0.0 | 99.68 Neigh | 0.006819 | 0.006819 | 0.006819 | 0.0 | 0.02 Comm | 0.066917 | 0.066917 | 0.066917 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04945 | | | 0.13 Nlocal: 3119 ave 3119 max 3119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122892 ave 122892 max 122892 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245784 ave 245784 max 245784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245784 Ave neighs/atom = 78.8022 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 : 447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 26.24 | 26.24 | 26.24 Mbytes Step Temp E_pair E_mol TotEng Press Volume 447 0 -10437.532 0 -10437.532 -6485.5331 52349.544 1447 0 -10438.081 0 -10438.081 -1951.6229 52036.184 Loop time of 84.8068 on 1 procs for 1000 steps with 3119 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 = -10437.5319979 -10438.080161 -10438.0807343 Force two-norm initial, final = 233.388 0.842251 Force max component initial, final = 166.393 0.462239 Final line search alpha, max atom move = 0.000306761 0.000141797 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.181 | 84.181 | 84.181 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13825 | 0.13825 | 0.13825 | 0.0 | 0.16 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4878 | | | 0.58 Nlocal: 3119 ave 3119 max 3119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122860 ave 122860 max 122860 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245720 ave 245720 max 245720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245720 Ave neighs/atom = 78.7817 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 23 46 2 4 neighbor lists, perpetual/occasional/extra = 2 2 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none (3) compute centro/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (4) compute pair/local, occasional, copy from (2) 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) = 24.08 | 24.08 | 24.08 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10438.081 0 -10438.081 -1951.6229 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3119 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: 3119 ave 3119 max 3119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127006 ave 127006 max 127006 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 254012 ave 254012 max 254012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 254012 Ave neighs/atom = 81.4402 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) = 24.08 | 24.08 | 24.08 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 -10438.081 -10438.081 80.160807 160.78848 4.037276 -1951.6229 -1951.6229 12.517866 -5881.574 14.187466 2.3056636 545.29321 Loop time of 1.19209e-06 on 1 procs for 0 steps with 3119 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: 3119 ave 3119 max 3119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127006 ave 127006 max 127006 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 254012 ave 254012 max 254012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 254012 Ave neighs/atom = 81.4402 Neighbor list builds = 0 Dangerous builds = 0 3119 -10438.0807342597 eV 2.30566356936199 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:02:03