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 -74.6823 0) to (37.3391 74.6823 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.83213 4.83213 4.05 Created 682 atoms create_atoms CPU = 0.00022316 secs 682 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.83213 4.83213 4.05 Created 682 atoms create_atoms CPU = 0.000139952 secs 682 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 9 35 1 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair kim, perpetual attributes: full, newton off, cut 8.72488 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 1352 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 9 35 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 5.498 | 5.498 | 5.498 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4521.8137 0 -4521.8137 233.42054 402 0 -4533.3908 0 -4533.3908 -795.65367 Loop time of 4.36678 on 1 procs for 402 steps with 1352 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4521.81368588 -4533.39083598 -4533.39083598 Force two-norm initial, final = 11.8284 5.59331e-08 Force max component initial, final = 2.59312 3.21509e-09 Final line search alpha, max atom move = 1 3.21509e-09 Iterations, force evaluations = 402 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.295 | 4.295 | 4.295 | 0.0 | 98.36 Neigh | 0.0057001 | 0.0057001 | 0.0057001 | 0.0 | 0.13 Comm | 0.042464 | 0.042464 | 0.042464 | 0.0 | 0.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02365 | | | 0.54 Nlocal: 1352 ave 1352 max 1352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9688 ave 9688 max 9688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 235696 ave 235696 max 235696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 235696 Ave neighs/atom = 174.331 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 : 402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.498 | 5.498 | 5.498 Mbytes Step Temp E_pair E_mol TotEng Press Volume 402 0 -4533.3908 0 -4533.3908 -795.65367 22587.458 769 0 -4533.4076 0 -4533.4076 438.29528 22552.17 Loop time of 4.02074 on 1 procs for 367 steps with 1352 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 = -4533.39083598 -4533.40764867 -4533.40764867 Force two-norm initial, final = 27.9329 0.00144437 Force max component initial, final = 22.9515 0.00120581 Final line search alpha, max atom move = 1 0.00120581 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8593 | 3.8593 | 3.8593 | 0.0 | 95.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036365 | 0.036365 | 0.036365 | 0.0 | 0.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1251 | | | 3.11 Nlocal: 1352 ave 1352 max 1352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9673 ave 9673 max 9673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 235576 ave 235576 max 235576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 235576 Ave neighs/atom = 174.243 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 9 35 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.636 | 5.636 | 5.636 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4533.4076 0 -4533.4076 438.29528 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1352 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: 1352 ave 1352 max 1352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9673 ave 9673 max 9673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 235608 ave 235608 max 235608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 235608 Ave neighs/atom = 174.266 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) = 5.636 | 5.636 | 5.636 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 -4533.4076 -4533.4076 37.326979 149.3647 4.0449906 438.29528 438.29528 0.0034883841 1314.7968 0.085558908 2.5159264 705.45099 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1352 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: 1352 ave 1352 max 1352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9673 ave 9673 max 9673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 117804 ave 117804 max 117804 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 235608 ave 235608 max 235608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 235608 Ave neighs/atom = 174.266 Neighbor list builds = 0 Dangerous builds = 0 1352 -4450.61966178257 eV 2.5159263704757 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:08