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 = 3.615 3.615 3.615 Created orthogonal box = (0 -44.5723 0) to (15.7574 44.5723 5.11238) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.80537 4.69144 5.11238 Created 306 atoms create_atoms CPU = 0.000254154 secs 306 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.80537 4.69144 5.11238 Created 306 atoms create_atoms CPU = 0.000128031 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 = 7.50679 ghost atom cutoff = 7.50679 binsize = 3.75339, bins = 5 24 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 7.50679 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 = 7.50679 ghost atom cutoff = 7.50679 binsize = 3.75339, bins = 5 24 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.50679 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) = 4.55 | 4.55 | 4.55 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2113.2681 0 -2113.2681 11029.642 20 0 -2130.277 0 -2130.277 -3460.6629 Loop time of 0.0780101 on 1 procs for 20 steps with 604 atoms 102.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2113.26806382 -2130.27503295 -2130.2769563 Force two-norm initial, final = 34.0712 0.130241 Force max component initial, final = 10.066 0.0191457 Final line search alpha, max atom move = 1 0.0191457 Iterations, force evaluations = 20 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.076011 | 0.076011 | 0.076011 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012367 | 0.0012367 | 0.0012367 | 0.0 | 1.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007625 | | | 0.98 Nlocal: 604 ave 604 max 604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5028 ave 5028 max 5028 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: 84392 ave 84392 max 84392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84392 Ave neighs/atom = 139.722 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 : 20 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.55 | 4.55 | 4.55 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20 0 -2130.277 0 -2130.277 -3460.6629 7181.3112 22 0 -2130.2877 0 -2130.2877 -1123.7687 7169.1515 Loop time of 0.00878906 on 1 procs for 2 steps with 604 atoms 113.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2130.2769563 -2130.28699008 -2130.28765573 Force two-norm initial, final = 16.0137 0.923555 Force max component initial, final = 14.4521 0.838151 Final line search alpha, max atom move = 0.000342993 0.000287479 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.008342 | 0.008342 | 0.008342 | 0.0 | 94.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 1.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003304 | | | 3.76 Nlocal: 604 ave 604 max 604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4980 ave 4980 max 4980 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: 84912 ave 84912 max 84912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84912 Ave neighs/atom = 140.583 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 = 7.50679 ghost atom cutoff = 7.50679 binsize = 3.75339, bins = 5 24 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.50679 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) = 4.687 | 4.687 | 4.687 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2130.2877 0 -2130.2877 -1123.7687 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: 4980 ave 4980 max 4980 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: 84920 ave 84920 max 84920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84920 Ave neighs/atom = 140.596 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) = 4.687 | 4.687 | 4.687 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 -2130.2877 -2130.2877 15.752517 89.144659 5.1053142 -1123.7687 -1123.7687 187.25337 -3639.4394 80.879756 2.4061627 237.2239 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: 4980 ave 4980 max 4980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42460 ave 42460 max 42460 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 84920 ave 84920 max 84920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84920 Ave neighs/atom = 140.596 Neighbor list builds = 0 Dangerous builds = 0 604 -2130.28753438593 eV 2.40616267336179 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00