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 = 3.52247 3.52247 3.52247 Created orthogonal box = (0 -62.2227 0) to (35.9223 62.2227 6.10109) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.5265 5.58377 6.10109 Created 1249 atoms create_atoms CPU = 0.000775099 secs 1249 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.5265 5.58377 6.10109 Created 1249 atoms create_atoms CPU = 0.000674963 secs 1249 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 11 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 7.18 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 26 atoms, new total = 2472 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 11 35 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 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) = 6.122 | 6.122 | 6.122 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10886.366 0 -10886.366 11399.188 93 0 -10962.267 0 -10962.267 -3464.449 Loop time of 1.24497 on 1 procs for 93 steps with 2472 atoms 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10886.3659156 -10962.2569762 -10962.2670414 Force two-norm initial, final = 119.7 0.445377 Force max component initial, final = 22.456 0.156828 Final line search alpha, max atom move = 0.484634 0.076004 Iterations, force evaluations = 93 172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1852 | 1.1852 | 1.1852 | 0.0 | 95.20 Neigh | 0.037081 | 0.037081 | 0.037081 | 0.0 | 2.98 Comm | 0.012727 | 0.012727 | 0.012727 | 0.0 | 1.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009971 | | | 0.80 Nlocal: 2472 ave 2472 max 2472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10358 ave 10358 max 10358 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: 343700 ave 343700 max 343700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343700 Ave neighs/atom = 139.037 Neighbor list builds = 4 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 : 93 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.123 | 6.123 | 6.123 Mbytes Step Temp E_pair E_mol TotEng Press Volume 93 0 -10962.267 0 -10962.267 -3464.449 27274.082 95 0 -10962.323 0 -10962.323 -296.78676 27225.74 Loop time of 0.030812 on 1 procs for 2 steps with 2472 atoms 97.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10962.2670414 -10962.3230865 -10962.3230983 Force two-norm initial, final = 89.181 0.603504 Force max component initial, final = 64.5334 0.385638 Final line search alpha, max atom move = 0.00181511 0.000699976 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029748 | 0.029748 | 0.029748 | 0.0 | 96.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008042 | | | 2.61 Nlocal: 2472 ave 2472 max 2472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10368 ave 10368 max 10368 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: 343946 ave 343946 max 343946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343946 Ave neighs/atom = 139.137 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 10 35 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 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) = 6.26 | 6.26 | 6.26 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10962.323 0 -10962.323 -296.78676 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2472 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: 2472 ave 2472 max 2472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10371 ave 10371 max 10371 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: 343968 ave 343968 max 343968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343968 Ave neighs/atom = 139.146 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) = 6.26 | 6.26 | 6.26 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 -10962.323 -10962.323 35.890574 124.44541 6.0956556 -296.78676 -296.78676 22.673978 -914.64674 1.6124966 2.3212884 1034.6897 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2472 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: 2472 ave 2472 max 2472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10371 ave 10371 max 10371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 171984 ave 171984 max 171984 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343968 ave 343968 max 343968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343968 Ave neighs/atom = 139.146 Neighbor list builds = 0 Dangerous builds = 0 2472 -10962.323098335 eV 2.32128841820264 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01