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 = 4.03104 4.03104 4.03104 Created orthogonal box = (0 -49.702 0) to (17.5709 49.702 5.70075) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.47348 5.23136 5.70075 Created 306 atoms create_atoms CPU = 0.000196218 secs 306 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.47348 5.23136 5.70075 Created 306 atoms create_atoms CPU = 9.89437e-05 secs 306 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 5 26 2 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 7.68732 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 604 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 5 26 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.68732 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) = 4.53 | 4.53 | 4.53 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2009.7651 0 -2009.7651 6751.8382 36 0 -2023.4869 0 -2023.4869 -1672.8565 Loop time of 0.106376 on 1 procs for 36 steps with 604 atoms 103.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2009.76512762 -2023.48511751 -2023.48694763 Force two-norm initial, final = 22.8659 0.11626 Force max component initial, final = 6.67616 0.0278755 Final line search alpha, max atom move = 1 0.0278755 Iterations, force evaluations = 36 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10359 | 0.10359 | 0.10359 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0016162 | 0.0016162 | 0.0016162 | 0.0 | 1.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001168 | | | 1.10 Nlocal: 604 ave 604 max 604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4009 ave 4009 max 4009 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: 79568 ave 79568 max 79568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 79568 Ave neighs/atom = 131.735 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 : 36 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.53 | 4.53 | 4.53 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36 0 -2023.4869 0 -2023.4869 -1672.8565 9957.0085 37 0 -2023.4876 0 -2023.4876 -1741.8062 9957.8703 Loop time of 0.0054059 on 1 procs for 1 steps with 604 atoms 185.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2023.48694763 -2023.48694763 -2023.48763078 Force two-norm initial, final = 2.3928 0.451239 Force max component initial, final = 1.86163 0.334108 Final line search alpha, max atom move = 0.000537164 0.000179471 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0051332 | 0.0051332 | 0.0051332 | 0.0 | 94.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 1.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002007 | | | 3.71 Nlocal: 604 ave 604 max 604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4009 ave 4009 max 4009 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: 79240 ave 79240 max 79240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 79240 Ave neighs/atom = 131.192 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 5 26 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.68732 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) = 4.668 | 4.668 | 4.668 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2023.4876 0 -2023.4876 -1741.8062 Loop time of 1.19209e-06 on 1 procs for 0 steps with 604 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: 604 ave 604 max 604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4009 ave 4009 max 4009 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: 79240 ave 79240 max 79240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 79240 Ave neighs/atom = 131.192 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) = 4.668 | 4.668 | 4.668 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 -2023.4876 -2023.4876 17.578696 99.403964 5.6987041 -1741.8062 -1741.8062 -44.999921 -5126.6813 -53.737296 2.6642974 290.78867 Loop time of 9.53674e-07 on 1 procs for 0 steps with 604 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: 604 ave 604 max 604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4009 ave 4009 max 4009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39620 ave 39620 max 39620 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 79240 ave 79240 max 79240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 79240 Ave neighs/atom = 131.192 Neighbor list builds = 0 Dangerous builds = 0 604 -2023.48763078285 eV 2.66429739839499 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00