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 = 2.86 2.86 2.86 Created orthogonal box = (0 -34.6785 0) to (28.3126 34.6785 7.00554) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.04465 4.01011 4.67036 Created 590 atoms create_atoms CPU = 0.000276089 secs 590 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.04465 4.01011 4.67036 Created 590 atoms create_atoms CPU = 0.00013113 secs 590 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:979) 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 = 5.44 ghost atom cutoff = 5.44 binsize = 2.72, bins = 11 26 3 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 5.44 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 20 atoms, new total = 1160 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 = 5.44 ghost atom cutoff = 5.44 binsize = 2.72, bins = 11 26 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.44 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) = 4.555 | 4.555 | 4.555 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1676.7116 0 -1676.7116 16976.063 107 0 -1753.0959 0 -1753.0959 -3340.975 Loop time of 0.142863 on 1 procs for 107 steps with 1160 atoms 98.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1676.71158149 -1753.09441488 -1753.09591242 Force two-norm initial, final = 106.693 0.175915 Force max component initial, final = 25.145 0.0556018 Final line search alpha, max atom move = 1 0.0556018 Iterations, force evaluations = 107 201 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13298 | 0.13298 | 0.13298 | 0.0 | 93.08 Neigh | 0.001991 | 0.001991 | 0.001991 | 0.0 | 1.39 Comm | 0.0038059 | 0.0038059 | 0.0038059 | 0.0 | 2.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00409 | | | 2.86 Nlocal: 1160 ave 1160 max 1160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 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: 66516 ave 66516 max 66516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66516 Ave neighs/atom = 57.3414 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 : 107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.555 | 4.555 | 4.555 Mbytes Step Temp E_pair E_mol TotEng Press Volume 107 0 -1753.0959 0 -1753.0959 -3340.975 13756.602 111 0 -1753.2014 0 -1753.2014 1511.1698 13703.753 Loop time of 0.0060389 on 1 procs for 4 steps with 1160 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1753.09591242 -1753.20063325 -1753.20140236 Force two-norm initial, final = 70.3636 0.269392 Force max component initial, final = 60.4238 0.0841136 Final line search alpha, max atom move = 0.000209287 1.76039e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0052683 | 0.0052683 | 0.0052683 | 0.0 | 87.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 2.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006297 | | | 10.43 Nlocal: 1160 ave 1160 max 1160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3463 ave 3463 max 3463 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: 66600 ave 66600 max 66600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66600 Ave neighs/atom = 57.4138 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 = 5.44 ghost atom cutoff = 5.44 binsize = 2.72, bins = 11 26 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.44 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) = 4.692 | 4.692 | 4.692 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1753.2014 0 -1753.2014 1511.1698 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1160 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: 1160 ave 1160 max 1160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3474 ave 3474 max 3474 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: 66616 ave 66616 max 66616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66616 Ave neighs/atom = 57.4276 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) = 4.692 | 4.692 | 4.692 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 -1753.2014 -1753.2014 28.229033 69.35703 6.9992744 1511.1698 1511.1698 0.11888378 4535.8431 -2.4524803 2.2921252 939.56888 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1160 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: 1160 ave 1160 max 1160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3474 ave 3474 max 3474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33308 ave 33308 max 33308 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 66616 ave 66616 max 66616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66616 Ave neighs/atom = 57.4276 Neighbor list builds = 0 Dangerous builds = 0 1160 -1753.20140236348 eV 2.29212519432626 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00