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 = 4.047 4.047 4.047 Created orthogonal box = (0 -60.167 0) to (60.163 60.167 4.047) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.17238 5.17238 4.047 Created 886 atoms create_atoms CPU = 0.000257015 secs 886 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.17238 5.17238 4.047 Created 886 atoms create_atoms CPU = 0.000188112 secs 886 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 17 34 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 24 atoms, new total = 1748 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 17 34 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) = 14.03 | 14.03 | 14.03 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5824.6616 0 -5824.6616 1563.1112 285 0 -5855.8337 0 -5855.8337 -4819.9832 Loop time of 16.2502 on 1 procs for 285 steps with 1748 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 = -5824.66160557 -5855.83370871 -5855.83370871 Force two-norm initial, final = 27.2795 1.12765e-05 Force max component initial, final = 6.1414 1.72132e-06 Final line search alpha, max atom move = 1 1.72132e-06 Iterations, force evaluations = 285 559 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.193 | 16.193 | 16.193 | 0.0 | 99.65 Neigh | 0.005451 | 0.005451 | 0.005451 | 0.0 | 0.03 Comm | 0.030544 | 0.030544 | 0.030544 | 0.0 | 0.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02137 | | | 0.13 Nlocal: 1748 ave 1748 max 1748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9085 ave 9085 max 9085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74514 ave 74514 max 74514 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 149028 ave 149028 max 149028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 149028 Ave neighs/atom = 85.2563 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 : 285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.05 | 14.05 | 14.05 Mbytes Step Temp E_pair E_mol TotEng Press Volume 285 0 -5855.8337 0 -5855.8337 -4819.9832 29298.876 1285 0 -5856.0401 0 -5856.0401 -955.21765 29151.323 Loop time of 57.0288 on 1 procs for 1000 steps with 1748 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 = -5855.83370871 -5856.04007457 -5856.04007457 Force two-norm initial, final = 112.61 0.00250446 Force max component initial, final = 87.2879 0.00150908 Final line search alpha, max atom move = 0.654441 0.000987601 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.544 | 56.544 | 56.544 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10567 | 0.10567 | 0.10567 | 0.0 | 0.19 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3787 | | | 0.66 Nlocal: 1748 ave 1748 max 1748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9935 ave 9935 max 9935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74586 ave 74586 max 74586 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 149172 ave 149172 max 149172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 149172 Ave neighs/atom = 85.3387 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 17 34 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) = 12.93 | 12.93 | 12.93 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5856.0401 0 -5856.0401 -955.21765 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1748 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: 1748 ave 1748 max 1748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10258 ave 10258 max 10258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74630 ave 74630 max 74630 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 149260 ave 149260 max 149260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 149260 Ave neighs/atom = 85.389 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) = 12.93 | 12.93 | 12.93 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 -5856.0401 -5856.0401 60.054429 120.33404 4.0338963 -955.21765 -955.21765 0.082790263 -2865.7745 0.038784551 2.4265706 1149.2911 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1748 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: 1748 ave 1748 max 1748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10258 ave 10258 max 10258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74630 ave 74630 max 74630 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 149260 ave 149260 max 149260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 149260 Ave neighs/atom = 85.389 Neighbor list builds = 0 Dangerous builds = 0 1748 -5856.0400745691 eV 2.42657057385319 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:13