LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.63909 3.63909 3.63909 Created orthogonal box = (0 -68.6658 0) to (34.3311 68.6658 3.63909) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.01465 5.01465 3.63909 Created 714 atoms create_atoms CPU = 0.000337839 secs 714 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.01465 5.01465 3.63909 Created 714 atoms create_atoms CPU = 0.000251055 secs 714 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 ghost atom cutoff = 8 binsize = 4, 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 1420 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 ghost atom cutoff = 8 binsize = 4, bins = 9 35 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.548 | 5.548 | 5.548 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4630.9782 0 -4630.9782 4778.6995 30 0 -4648.2854 0 -4648.2854 120.51742 Loop time of 0.304121 on 1 procs for 30 steps with 1420 atoms 98.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4630.97817889 -4648.28109709 -4648.28535359 Force two-norm initial, final = 32.7591 0.168852 Force max component initial, final = 10.3177 0.0133174 Final line search alpha, max atom move = 1 0.0133174 Iterations, force evaluations = 30 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29167 | 0.29167 | 0.29167 | 0.0 | 95.90 Neigh | 0.0071411 | 0.0071411 | 0.0071411 | 0.0 | 2.35 Comm | 0.0034854 | 0.0034854 | 0.0034854 | 0.0 | 1.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001829 | | | 0.60 Nlocal: 1420 ave 1420 max 1420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11356 ave 11356 max 11356 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: 249488 ave 249488 max 249488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 249488 Ave neighs/atom = 175.696 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 : 30 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.548 | 5.548 | 5.548 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30 0 -4648.2854 0 -4648.2854 120.51742 17157.362 31 0 -4648.2888 0 -4648.2888 949.28506 17147.484 Loop time of 0.0141551 on 1 procs for 1 steps with 1420 atoms 70.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4648.28535359 -4648.28535359 -4648.28884865 Force two-norm initial, final = 14.2411 5.74974 Force max component initial, final = 13.9683 5.63377 Final line search alpha, max atom move = 7.15908e-05 0.000403326 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013628 | 0.013628 | 0.013628 | 0.0 | 96.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 1.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003591 | | | 2.54 Nlocal: 1420 ave 1420 max 1420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11354 ave 11354 max 11354 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: 249388 ave 249388 max 249388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 249388 Ave neighs/atom = 175.625 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 9 35 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.685 | 5.685 | 5.685 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4648.2888 0 -4648.2888 949.28506 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1420 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: 1420 ave 1420 max 1420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11354 ave 11354 max 11354 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: 249396 ave 249396 max 249396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 249396 Ave neighs/atom = 175.631 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) = 5.685 | 5.685 | 5.685 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 -4648.2888 -4648.2888 34.314587 137.33161 3.6387409 949.28506 949.28506 -106.12266 2427.6364 526.34139 2.2552127 419.90052 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1420 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: 1420 ave 1420 max 1420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11354 ave 11354 max 11354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 124698 ave 124698 max 124698 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 249396 ave 249396 max 249396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 249396 Ave neighs/atom = 175.631 Neighbor list builds = 0 Dangerous builds = 0 1420 -4648.28884865005 eV 2.25521267952996 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00