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 = 3.615 3.615 3.615 Created orthogonal box = (0 -38.4316 0) to (38.428 38.4316 3.615) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.10106 5.10106 3.615 Created 453 atoms create_atoms CPU = 0.000185013 secs 453 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.10106 5.10106 3.615 Created 453 atoms create_atoms CPU = 8.91685e-05 secs 453 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 = 6.42745 ghost atom cutoff = 6.42745 binsize = 3.21373, bins = 12 24 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 6.42745 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 900 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 = 6.42745 ghost atom cutoff = 6.42745 binsize = 3.21373, bins = 12 24 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.42745 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) = 4.567 | 4.567 | 4.567 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3118.6098 0 -3118.6098 12647.961 63 0 -3159.3032 0 -3159.3032 2376.3376 Loop time of 0.159018 on 1 procs for 63 steps with 900 atoms 100.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3118.60976313 -3159.30053087 -3159.3032346 Force two-norm initial, final = 25.415 0.153621 Force max component initial, final = 5.93515 0.0303803 Final line search alpha, max atom move = 1 0.0303803 Iterations, force evaluations = 63 103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15174 | 0.15174 | 0.15174 | 0.0 | 95.43 Neigh | 0.0020602 | 0.0020602 | 0.0020602 | 0.0 | 1.30 Comm | 0.003212 | 0.003212 | 0.003212 | 0.0 | 2.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002002 | | | 1.26 Nlocal: 900 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6095 ave 6095 max 6095 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: 77170 ave 77170 max 77170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 77170 Ave neighs/atom = 85.7444 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 : 63 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.567 | 4.567 | 4.567 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63 0 -3159.3032 0 -3159.3032 2376.3376 10677.614 65 0 -3159.3107 0 -3159.3107 784.79811 10688.769 Loop time of 0.00916982 on 1 procs for 2 steps with 900 atoms 109.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3159.3032346 -3159.31049368 -3159.31065123 Force two-norm initial, final = 18.5419 0.16542 Force max component initial, final = 15.4858 0.0562725 Final line search alpha, max atom move = 0.000985333 5.54472e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.008507 | 0.008507 | 0.008507 | 0.0 | 92.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 1.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004957 | | | 5.41 Nlocal: 900 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6100 ave 6100 max 6100 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: 77320 ave 77320 max 77320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 77320 Ave neighs/atom = 85.9111 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 = 6.42745 ghost atom cutoff = 6.42745 binsize = 3.21373, bins = 12 24 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.42745 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) = 4.705 | 4.705 | 4.705 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3159.3107 0 -3159.3107 784.79811 Loop time of 2.14577e-06 on 1 procs for 0 steps with 900 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: 900 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6095 ave 6095 max 6095 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: 77308 ave 77308 max 77308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 77308 Ave neighs/atom = 85.8978 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) = 4.705 | 4.705 | 4.705 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 -3159.3107 -3159.3107 38.458954 76.863186 3.6158619 784.79811 784.79811 -8.4416814 2366.2838 -3.4478227 2.2930487 142.76864 Loop time of 9.53674e-07 on 1 procs for 0 steps with 900 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: 900 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6095 ave 6095 max 6095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38654 ave 38654 max 38654 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 77308 ave 77308 max 77308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 77308 Ave neighs/atom = 85.8978 Neighbor list builds = 0 Dangerous builds = 0 900 -3159.31065122534 eV 2.29304872627443 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00