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 = 3.31169 3.31169 3.31169 Created orthogonal box = (0 -38.6239 0) to (19.3103 38.6239 3.31169) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.5436 4.5436 3.31169 Created 274 atoms create_atoms CPU = 0.000154972 secs 274 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.5436 4.5436 3.31169 Created 274 atoms create_atoms CPU = 0.000104189 secs 274 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 6 21 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 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 14 atoms, new total = 534 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 6 21 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 4.914 | 4.914 | 4.914 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2044.8143 0 -2044.8143 18003.433 124 0 -2070.6011 0 -2070.6011 49483.241 Loop time of 0.689228 on 1 procs for 124 steps with 534 atoms 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2044.81428242 -2070.59926295 -2070.60106468 Force two-norm initial, final = 38.0852 0.237558 Force max component initial, final = 19.1789 0.0230257 Final line search alpha, max atom move = 1 0.0230257 Iterations, force evaluations = 124 234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67085 | 0.67085 | 0.67085 | 0.0 | 97.33 Neigh | 0.0054939 | 0.0054939 | 0.0054939 | 0.0 | 0.80 Comm | 0.0090165 | 0.0090165 | 0.0090165 | 0.0 | 1.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003863 | | | 0.56 Nlocal: 534 ave 534 max 534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5641 ave 5641 max 5641 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: 103440 ave 103440 max 103440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 103440 Ave neighs/atom = 193.708 Neighbor list builds = 2 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 : 124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.914 | 4.914 | 4.914 Mbytes Step Temp E_pair E_mol TotEng Press Volume 124 0 -2070.6011 0 -2070.6011 49483.241 4939.9694 134 0 -2071.2678 0 -2071.2678 15202.651 5003.2761 Loop time of 0.037214 on 1 procs for 10 steps with 534 atoms 107.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2070.60106468 -2071.26753641 -2071.26784594 Force two-norm initial, final = 160.138 1.79155 Force max component initial, final = 113.827 1.33189 Final line search alpha, max atom move = 0.000506373 0.000674431 Iterations, force evaluations = 10 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035522 | 0.035522 | 0.035522 | 0.0 | 95.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00039959 | 0.00039959 | 0.00039959 | 0.0 | 1.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001293 | | | 3.47 Nlocal: 534 ave 534 max 534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5652 ave 5652 max 5652 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: 103608 ave 103608 max 103608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 103608 Ave neighs/atom = 194.022 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 6 21 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 5.052 | 5.052 | 5.052 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2071.2678 0 -2071.2678 15202.651 Loop time of 2.14577e-06 on 1 procs for 0 steps with 534 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 | | 2.146e-06 | | |100.00 Nlocal: 534 ave 534 max 534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5652 ave 5652 max 5652 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: 103300 ave 103300 max 103300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 103300 Ave neighs/atom = 193.446 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) = 5.052 | 5.052 | 5.052 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 -2071.2678 -2071.2678 19.379683 77.247789 3.3421177 15202.651 15202.651 -428.03617 46066.832 -30.841648 2.2675426 335.03127 Loop time of 9.53674e-07 on 1 procs for 0 steps with 534 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: 534 ave 534 max 534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5652 ave 5652 max 5652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51650 ave 51650 max 51650 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 103300 ave 103300 max 103300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 103300 Ave neighs/atom = 193.446 Neighbor list builds = 0 Dangerous builds = 0 534 -2071.26784594481 eV 2.26754259126085 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01