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 -71.6558 0) to (71.6518 71.6558 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.72299 5.72299 4.05 Created 1254 atoms create_atoms CPU = 0.000360966 secs 1254 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.72299 5.72299 4.05 Created 1254 atoms create_atoms CPU = 0.000227928 secs 1254 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 = 21 41 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 32 atoms, new total = 2476 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 = 21 41 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) = 15.3 | 15.3 | 15.3 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8251.6679 0 -8251.6679 -395.43059 236 0 -8287.7395 0 -8287.7395 -7352.594 Loop time of 15.3489 on 1 procs for 236 steps with 2476 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 = -8251.66789866 -8287.73948924 -8287.73948924 Force two-norm initial, final = 18.7122 2.89307e-05 Force max component initial, final = 3.00296 1.87876e-06 Final line search alpha, max atom move = 1 1.87876e-06 Iterations, force evaluations = 236 453 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.3 | 15.3 | 15.3 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02808 | 0.02808 | 0.02808 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02103 | | | 0.14 Nlocal: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12089 ave 12089 max 12089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 95904 ave 95904 max 95904 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 191808 ave 191808 max 191808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191808 Ave neighs/atom = 77.4669 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 : 236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 15.35 | 15.35 | 15.35 Mbytes Step Temp E_pair E_mol TotEng Press Volume 236 0 -8287.7395 0 -8287.7395 -7352.594 41587.583 1236 0 -8288.2249 0 -8288.2249 -2352.0721 41313.61 Loop time of 67.6838 on 1 procs for 1000 steps with 2476 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 = -8287.73948924 -8288.22486907 -8288.22486922 Force two-norm initial, final = 205.777 0.053073 Force max component initial, final = 151.507 0.0508223 Final line search alpha, max atom move = 0.0924406 0.00469804 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.163 | 67.163 | 67.163 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11712 | 0.11712 | 0.11712 | 0.0 | 0.17 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4033 | | | 0.60 Nlocal: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12074 ave 12074 max 12074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98014 ave 98014 max 98014 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 196028 ave 196028 max 196028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196028 Ave neighs/atom = 79.1712 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 = 21 41 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) = 15.05 | 15.05 | 15.05 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8288.2249 0 -8288.2249 -2352.0721 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2476 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: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12101 ave 12101 max 12101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 100738 ave 100738 max 100738 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 201476 ave 201476 max 201476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 201476 Ave neighs/atom = 81.3716 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) = 15.05 | 15.05 | 15.05 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 -8288.2249 -8288.2249 71.459089 143.3117 4.0341684 -2352.0721 -2352.0721 1.9656294 -7058.2171 0.035106144 2.5347222 216.84152 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2476 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: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12101 ave 12101 max 12101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 100738 ave 100738 max 100738 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 201476 ave 201476 max 201476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 201476 Ave neighs/atom = 81.3716 Neighbor list builds = 0 Dangerous builds = 0 2476 -8288.22486921828 eV 2.53472221307768 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:23