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 -65.9333 0) to (65.9292 65.9333 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.72216 5.72216 4.05 Created 1062 atoms create_atoms CPU = 0.000303984 secs 1062 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.72216 5.72216 4.05 Created 1062 atoms create_atoms CPU = 0.000231028 secs 1062 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 = 19 38 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 = 2092 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 = 19 38 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) = 14.54 | 14.54 | 14.54 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6976.3412 0 -6976.3412 2556.2712 349 0 -7014.0652 0 -7014.0652 -6595.2333 Loop time of 14.3764 on 1 procs for 349 steps with 2092 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 = -6976.34123022 -7014.06518409 -7014.06518409 Force two-norm initial, final = 38.9848 2.32403e-05 Force max component initial, final = 7.69754 2.76591e-06 Final line search alpha, max atom move = 1 2.76591e-06 Iterations, force evaluations = 349 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.303 | 14.303 | 14.303 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042611 | 0.042611 | 0.042611 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03048 | | | 0.21 Nlocal: 2092 ave 2092 max 2092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10474 ave 10474 max 10474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 80874 ave 80874 max 80874 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 161748 ave 161748 max 161748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161748 Ave neighs/atom = 77.3174 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 : 349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.58 | 14.58 | 14.58 Mbytes Step Temp E_pair E_mol TotEng Press Volume 349 0 -7014.0652 0 -7014.0652 -6595.2333 35210.1 1349 0 -7014.354 0 -7014.354 -2700.7751 35024.588 Loop time of 46.0637 on 1 procs for 1000 steps with 2092 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 = -7014.06518409 -7014.35400044 -7014.35400045 Force two-norm initial, final = 138.768 0.00754289 Force max component initial, final = 113.938 0.00410288 Final line search alpha, max atom move = 0.0619814 0.000254302 Iterations, force evaluations = 1000 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.533 | 45.533 | 45.533 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11236 | 0.11236 | 0.11236 | 0.0 | 0.24 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4184 | | | 0.91 Nlocal: 2092 ave 2092 max 2092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10460 ave 10460 max 10460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 82636 ave 82636 max 82636 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 165272 ave 165272 max 165272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 165272 Ave neighs/atom = 79.0019 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 = 19 38 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) = 13.49 | 13.49 | 13.49 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7014.354 0 -7014.354 -2700.7751 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2092 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: 2092 ave 2092 max 2092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10485 ave 10485 max 10485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83890 ave 83890 max 83890 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 167780 ave 167780 max 167780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167780 Ave neighs/atom = 80.2008 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) = 13.49 | 13.49 | 13.49 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 -7014.354 -7014.354 65.878682 131.86651 4.0317502 -2700.7751 -2700.7751 0.086566563 -8102.5987 0.1868377 2.6043065 261.41335 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2092 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 | | 2.146e-06 | | |100.00 Nlocal: 2092 ave 2092 max 2092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10485 ave 10485 max 10485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83890 ave 83890 max 83890 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 167780 ave 167780 max 167780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167780 Ave neighs/atom = 80.2008 Neighbor list builds = 0 Dangerous builds = 0 2092 -7014.35400044929 eV 2.60430653969716 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:00