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 -68.854 0) to (68.85 68.854 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.47941 5.47941 4.05 Created 1158 atoms create_atoms CPU = 0.0004251 secs 1158 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.47941 5.47941 4.05 Created 1158 atoms create_atoms CPU = 0.000319958 secs 1158 atoms in group lower Displacing atoms ... 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 40 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 34 atoms, new total = 2282 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 40 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) = 14.92 | 14.92 | 14.92 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7597.0103 0 -7597.0103 3026.0241 358 0 -7641.2633 0 -7641.2633 -3732.3683 Loop time of 15.7865 on 1 procs for 358 steps with 2282 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 = -7597.01028332 -7641.26328606 -7641.26328606 Force two-norm initial, final = 49.1502 1.89406e-05 Force max component initial, final = 9.67573 3.93312e-06 Final line search alpha, max atom move = 1 3.93312e-06 Iterations, force evaluations = 358 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.7 | 15.7 | 15.7 | 0.0 | 99.45 Neigh | 0.0062602 | 0.0062602 | 0.0062602 | 0.0 | 0.04 Comm | 0.047132 | 0.047132 | 0.047132 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03337 | | | 0.21 Nlocal: 2282 ave 2282 max 2282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11255 ave 11255 max 11255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89212 ave 89212 max 89212 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 178424 ave 178424 max 178424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 178424 Ave neighs/atom = 78.1876 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 : 358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.94 | 14.94 | 14.94 Mbytes Step Temp E_pair E_mol TotEng Press Volume 358 0 -7641.2633 0 -7641.2633 -3732.3683 38398.839 1358 0 -7641.423 0 -7641.423 -1002.122 38258.667 Loop time of 46.8232 on 1 procs for 1000 steps with 2282 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 = -7641.26328606 -7641.42295068 -7641.4229507 Force two-norm initial, final = 106.298 0.0156874 Force max component initial, final = 89.9526 0.0153026 Final line search alpha, max atom move = 0.206286 0.00315671 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.256 | 46.256 | 46.256 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12068 | 0.12068 | 0.12068 | 0.0 | 0.26 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4465 | | | 0.95 Nlocal: 2282 ave 2282 max 2282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11272 ave 11272 max 11272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89350 ave 89350 max 89350 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 178700 ave 178700 max 178700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 178700 Ave neighs/atom = 78.3085 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 40 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) = 13.83 | 13.83 | 13.83 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7641.423 0 -7641.423 -1002.122 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2282 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: 2282 ave 2282 max 2282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11275 ave 11275 max 11275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89704 ave 89704 max 89704 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 179408 ave 179408 max 179408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 179408 Ave neighs/atom = 78.6188 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) = 13.83 | 13.83 | 13.83 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 -7641.423 -7641.423 68.828252 137.70806 4.0364886 -1002.122 -1002.122 -0.064440014 -3005.6629 -0.63869707 2.5606096 1266.5829 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2282 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: 2282 ave 2282 max 2282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11275 ave 11275 max 11275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89704 ave 89704 max 89704 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 179408 ave 179408 max 179408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 179408 Ave neighs/atom = 78.6188 Neighbor list builds = 0 Dangerous builds = 0 2282 -7641.42295070161 eV 2.5606095916489 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:02