LAMMPS (24 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.60735 3.60735 3.60735 Created orthogonal box = (0 -64.936 0) to (45.9141 64.936 5.10157) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.23525 6.01225 5.10157 Created 1299 atoms create_atoms CPU = 0.002918 secs 1299 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.23525 6.01225 5.10157 Created 1299 atoms create_atoms CPU = 0.015913 secs 1299 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 8 22 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 12.1544 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 18 atoms, new total = 2580 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 8 22 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1544 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) = 15.24 | 15.24 | 15.24 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9002.1353 0 -9002.1353 6707.6994 131 0 -9090.1176 0 -9090.1176 -3541.7688 Loop time of 18.5147 on 1 procs for 131 steps with 2580 atoms 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9002.13530663 -9090.1089572 -9090.11759289 Force two-norm initial, final = 69.5036 0.368836 Force max component initial, final = 15.1748 0.041333 Final line search alpha, max atom move = 0.834147 0.0344778 Iterations, force evaluations = 131 244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.184 | 18.184 | 18.184 | 0.0 | 98.22 Neigh | 0.2533 | 0.2533 | 0.2533 | 0.0 | 1.37 Comm | 0.053752 | 0.053752 | 0.053752 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02342 | | | 0.13 Nlocal: 2580 ave 2580 max 2580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 24848 ave 24848 max 24848 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: 1.62e+06 ave 1.62e+06 max 1.62e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1620000 Ave neighs/atom = 627.907 Neighbor list builds = 3 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 15.24 | 15.24 | 15.24 Mbytes Step Temp E_pair E_mol TotEng Press Volume 131 0 -9090.1176 0 -9090.1176 -3541.7688 30420.402 135 0 -9090.3693 0 -9090.3693 -4319.3478 30437.086 Loop time of 0.447789 on 1 procs for 4 steps with 2580 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9090.11759289 -9090.36931265 -9090.36933487 Force two-norm initial, final = 148.293 0.430351 Force max component initial, final = 126.487 0.0941007 Final line search alpha, max atom move = 0.000873984 8.22426e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44212 | 0.44212 | 0.44212 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014663 | 0.0014663 | 0.0014663 | 0.0 | 0.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004205 | | | 0.94 Nlocal: 2580 ave 2580 max 2580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 24543 ave 24543 max 24543 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: 1.62104e+06 ave 1.62104e+06 max 1.62104e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1621044 Ave neighs/atom = 628.312 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 8 22 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1544 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) = 14.75 | 14.75 | 14.75 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9090.3693 0 -9090.3693 -4319.3478 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2580 atoms 209.7% 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: 2580 ave 2580 max 2580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 24810 ave 24810 max 24810 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: 1.62093e+06 ave 1.62093e+06 max 1.62093e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1620934 Ave neighs/atom = 628.269 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.75 | 14.75 | 14.75 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 -9090.3693 -9090.3693 46.03695 129.87191 5.0907444 -4319.3478 -4319.3478 4.9666172 -12965.541 2.5314015 2.3702557 1688.134 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2580 atoms 139.8% 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: 2580 ave 2580 max 2580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 24810 ave 24810 max 24810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 810467 ave 810467 max 810467 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.62093e+06 ave 1.62093e+06 max 1.62093e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1620934 Ave neighs/atom = 628.269 Neighbor list builds = 0 Dangerous builds = 0 2580 -9090.36933486515 eV 2.37025566795016 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:19