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 -67.4095 0) to (67.4054 67.4095 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.59684 5.59684 4.05 Created 1109 atoms create_atoms CPU = 0.000423193 secs 1109 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.59684 5.59684 4.05 Created 1109 atoms create_atoms CPU = 0.000322104 secs 1109 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 = 20 39 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 26 atoms, new total = 2192 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 = 20 39 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) = 14.74 | 14.74 | 14.74 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7303.5736 0 -7303.5736 -209.54099 251 0 -7329.3077 0 -7329.3077 -5623.3933 Loop time of 18.0895 on 1 procs for 251 steps with 2192 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 = -7303.57362037 -7329.30766333 -7329.30766333 Force two-norm initial, final = 18.6107 1.39409e-05 Force max component initial, final = 3.83529 2.84875e-06 Final line search alpha, max atom move = 1 2.84875e-06 Iterations, force evaluations = 251 494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.029 | 18.029 | 18.029 | 0.0 | 99.66 Neigh | 0.006289 | 0.006289 | 0.006289 | 0.0 | 0.03 Comm | 0.031848 | 0.031848 | 0.031848 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02261 | | | 0.12 Nlocal: 2192 ave 2192 max 2192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10835 ave 10835 max 10835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86207 ave 86207 max 86207 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 172414 ave 172414 max 172414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 172414 Ave neighs/atom = 78.656 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 : 251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.77 | 14.77 | 14.77 Mbytes Step Temp E_pair E_mol TotEng Press Volume 251 0 -7329.3077 0 -7329.3077 -5623.3933 36804.478 1251 0 -7329.6252 0 -7329.6252 -1317.9821 36595.617 Loop time of 73.0389 on 1 procs for 1000 steps with 2192 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 = -7329.30766333 -7329.62518806 -7329.62518808 Force two-norm initial, final = 156.612 0.0198324 Force max component initial, final = 114.844 0.0194285 Final line search alpha, max atom move = 0.233369 0.00453402 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.517 | 72.517 | 72.517 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10944 | 0.10944 | 0.10944 | 0.0 | 0.15 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4129 | | | 0.57 Nlocal: 2192 ave 2192 max 2192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9992 ave 9992 max 9992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86193 ave 86193 max 86193 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 172386 ave 172386 max 172386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 172386 Ave neighs/atom = 78.6432 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 = 20 39 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) = 13.68 | 13.68 | 13.68 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7329.6252 0 -7329.6252 -1317.9821 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2192 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: 2192 ave 2192 max 2192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10230 ave 10230 max 10230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88285 ave 88285 max 88285 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 176570 ave 176570 max 176570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176570 Ave neighs/atom = 80.552 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) = 13.68 | 13.68 | 13.68 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 -7329.6252 -7329.6252 67.244092 134.81894 4.0366773 -1317.9821 -1317.9821 0.84855564 -3954.8306 0.035834318 2.437007 976.67566 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2192 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: 2192 ave 2192 max 2192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10230 ave 10230 max 10230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88285 ave 88285 max 88285 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 176570 ave 176570 max 176570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176570 Ave neighs/atom = 80.552 Neighbor list builds = 0 Dangerous builds = 0 2192 -7329.62518807611 eV 2.43700700922976 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:31