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 = 4.2107 4.2107 4.2107 Created orthogonal box = (0 -72.9357 0) to (29.7741 72.9357 10.3141) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 7.1458 6.32073 6.87604 Created 1201 atoms create_atoms CPU = 0.000388145 secs 1201 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 7.1458 6.32073 6.87604 Created 1201 atoms create_atoms CPU = 0.000317097 secs 1201 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 7 33 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 9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 34 atoms, new total = 2368 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 7 33 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 6.492 | 6.492 | 6.492 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8807.5238 0 -8807.5238 -1559.9114 67 0 -8817.1933 0 -8817.1933 -3974.7149 Loop time of 1.68823 on 1 procs for 67 steps with 2368 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8807.52383089 -8817.18551291 -8817.19327293 Force two-norm initial, final = 5.77742 0.155689 Force max component initial, final = 1.20233 0.0158596 Final line search alpha, max atom move = 1 0.0158596 Iterations, force evaluations = 67 125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6545 | 1.6545 | 1.6545 | 0.0 | 98.00 Neigh | 0.019948 | 0.019948 | 0.019948 | 0.0 | 1.18 Comm | 0.007272 | 0.007272 | 0.007272 | 0.0 | 0.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00648 | | | 0.38 Nlocal: 2368 ave 2368 max 2368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9416 ave 9416 max 9416 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: 398392 ave 398392 max 398392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398392 Ave neighs/atom = 168.24 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 : 67 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.492 | 6.492 | 6.492 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67 0 -8817.1933 0 -8817.1933 -3974.7149 44796.009 72 0 -8817.61 0 -8817.61 -717.87361 44420.944 Loop time of 0.100009 on 1 procs for 5 steps with 2368 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 = -8817.19327293 -8817.60753571 -8817.60999846 Force two-norm initial, final = 140.016 2.39406 Force max component initial, final = 100.158 2.06418 Final line search alpha, max atom move = 0.000109066 0.000225132 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.098191 | 0.098191 | 0.098191 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00037217 | 0.00037217 | 0.00037217 | 0.0 | 0.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001446 | | | 1.45 Nlocal: 2368 ave 2368 max 2368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9443 ave 9443 max 9443 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: 398326 ave 398326 max 398326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398326 Ave neighs/atom = 168.212 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 7 33 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 6.63 | 6.63 | 6.63 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8817.61 0 -8817.61 -717.87361 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2368 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 | | 1.907e-06 | | |100.00 Nlocal: 2368 ave 2368 max 2368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9468 ave 9468 max 9468 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: 402110 ave 402110 max 402110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 402110 Ave neighs/atom = 169.81 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) = 6.63 | 6.63 | 6.63 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 -8817.61 -8817.61 29.655475 145.87136 10.268639 -717.87361 -717.87361 74.154112 -2184.7769 -42.998093 2.7664014 1484.6212 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2368 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 | | 1.907e-06 | | |100.00 Nlocal: 2368 ave 2368 max 2368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9468 ave 9468 max 9468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 201055 ave 201055 max 201055 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 402110 ave 402110 max 402110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 402110 Ave neighs/atom = 169.81 Neighbor list builds = 0 Dangerous builds = 0 2368 -8817.60999846102 eV 2.76640137989321 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02