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 = 3.52221 3.52221 3.52221 Created orthogonal box = (0 -57.6646 0) to (40.7725 57.6646 4.98116) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.08545 5.59398 4.98116 Created 1079 atoms create_atoms CPU = 0.00079298 secs 1079 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.08545 5.59398 4.98116 Created 1079 atoms create_atoms CPU = 0.000654936 secs 1079 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 13 35 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 6.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 15 atoms, new total = 2143 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 13 35 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 5.635 | 5.635 | 5.635 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12300.474 0 -12300.474 10994.155 29 0 -12360.93 0 -12360.93 7136.6647 Loop time of 31.7004 on 1 procs for 29 steps with 2143 atoms 72.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12300.4742044 -12360.9192272 -12360.9302522 Force two-norm initial, final = 35.6451 0.342213 Force max component initial, final = 4.9054 0.0321701 Final line search alpha, max atom move = 1 0.0321701 Iterations, force evaluations = 29 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.687 | 31.687 | 31.687 | 0.0 | 99.96 Neigh | 0.0077281 | 0.0077281 | 0.0077281 | 0.0 | 0.02 Comm | 0.0030608 | 0.0030608 | 0.0030608 | 0.0 | 0.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002243 | | | 0.01 Nlocal: 2143 ave 2143 max 2143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9742 ave 9742 max 9742 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: 270748 ave 270748 max 270748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270748 Ave neighs/atom = 126.341 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 : 29 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.637 | 5.637 | 5.637 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29 0 -12360.93 0 -12360.93 7136.6647 23422.721 32 0 -12361.101 0 -12361.101 1577.1707 23490.702 Loop time of 3.18774 on 1 procs for 3 steps with 2143 atoms 79.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12360.9302522 -12361.096992 -12361.1007146 Force two-norm initial, final = 145.403 4.41311 Force max component initial, final = 134.308 3.97926 Final line search alpha, max atom move = 6.19548e-05 0.000246535 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1866 | 3.1866 | 3.1866 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009079 | | | 0.03 Nlocal: 2143 ave 2143 max 2143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9742 ave 9742 max 9742 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: 272794 ave 272794 max 272794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272794 Ave neighs/atom = 127.295 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 13 35 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 5.775 | 5.775 | 5.775 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12361.101 0 -12361.101 1577.1707 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2143 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: 2143 ave 2143 max 2143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9742 ave 9742 max 9742 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: 256038 ave 256038 max 256038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 256038 Ave neighs/atom = 119.476 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) = 5.775 | 5.775 | 5.775 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 -12361.101 -12361.101 40.869669 115.3292 4.9837427 1577.1707 1577.1707 -128.17943 5131.2369 -271.54537 2.3492662 866.46947 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2143 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: 2143 ave 2143 max 2143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9742 ave 9742 max 9742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128019 ave 128019 max 128019 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 256038 ave 256038 max 256038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 256038 Ave neighs/atom = 119.476 Neighbor list builds = 0 Dangerous builds = 0 2143 -6078.54676250996 eV 2.34926619501987 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:37