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 = 3.17012 3.17012 3.17012 Created orthogonal box = (0 -36.9728 0) to (13.0707 36.9728 4.48323) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.38207 5.43671 4.48323 Created 138 atoms create_atoms CPU = 0.000174046 secs 138 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.38207 5.43671 4.48323 Created 138 atoms create_atoms CPU = 6.79493e-05 secs 138 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 = 7.2 ghost atom cutoff = 7.2 binsize = 3.6, bins = 4 21 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 7.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 270 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 = 7.2 ghost atom cutoff = 7.2 binsize = 3.6, bins = 4 21 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.2 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) = 4.421 | 4.421 | 4.421 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2884.2139 0 -2884.2139 22802.311 40 0 -2915.7611 0 -2915.7611 -6495.0529 Loop time of 3.5217 on 1 procs for 40 steps with 270 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 = -2884.21386181 -2915.75871194 -2915.76109843 Force two-norm initial, final = 51.1982 0.159187 Force max component initial, final = 12.9018 0.0264269 Final line search alpha, max atom move = 1 0.0264269 Iterations, force evaluations = 40 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5199 | 3.5199 | 3.5199 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011632 | 0.0011632 | 0.0011632 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000675 | | | 0.02 Nlocal: 270 ave 270 max 270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2422 ave 2422 max 2422 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: 29680 ave 29680 max 29680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29680 Ave neighs/atom = 109.926 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 : 40 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.421 | 4.421 | 4.421 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40 0 -2915.7611 0 -2915.7611 -6495.0529 4333.1521 43 0 -2915.7877 0 -2915.7877 -1266.4384 4324.014 Loop time of 0.266008 on 1 procs for 3 steps with 270 atoms 97.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2915.76109843 -2915.78627807 -2915.78771934 Force two-norm initial, final = 25.4453 0.462558 Force max component initial, final = 23.7189 0.379241 Final line search alpha, max atom move = 0.000215413 8.16934e-05 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26418 | 0.26418 | 0.26418 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 7.4625e-05 | 7.4625e-05 | 7.4625e-05 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001749 | | | 0.66 Nlocal: 270 ave 270 max 270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2422 ave 2422 max 2422 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: 29580 ave 29580 max 29580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29580 Ave neighs/atom = 109.556 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 = 7.2 ghost atom cutoff = 7.2 binsize = 3.6, bins = 4 21 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.2 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) = 4.559 | 4.559 | 4.559 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2915.7877 0 -2915.7877 -1266.4384 Loop time of 9.53674e-07 on 1 procs for 0 steps with 270 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: 270 ave 270 max 270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2422 ave 2422 max 2422 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: 29592 ave 29592 max 29592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29592 Ave neighs/atom = 109.6 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) = 4.559 | 4.559 | 4.559 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 -2915.7877 -2915.7877 13.072872 73.945648 4.4730472 -1266.4384 -1266.4384 -72.689205 -3586.4249 -140.20109 2.4833834 253.15723 Loop time of 9.53674e-07 on 1 procs for 0 steps with 270 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: 270 ave 270 max 270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2422 ave 2422 max 2422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 29592 ave 29592 max 29592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29592 Ave neighs/atom = 109.6 Neighbor list builds = 0 Dangerous builds = 0 270 -1774.91728426378 eV 2.48338341640919 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03