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 = 3.51962 3.51962 3.51962 Created orthogonal box = (0 -55.4305 0) to (33.942 55.4305 8.62127) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.47451 5.3639 5.74751 Created 1492 atoms create_atoms CPU = 0.00071311 secs 1492 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.47451 5.3639 5.74751 Created 1492 atoms create_atoms CPU = 0.000571012 secs 1492 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 = 7.56501 ghost atom cutoff = 7.56501 binsize = 3.7825, bins = 9 30 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 7.56501 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 32 atoms, new total = 2952 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 = 7.56501 ghost atom cutoff = 7.56501 binsize = 3.7825, bins = 9 30 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.56501 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) = 6.957 | 6.957 | 6.957 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13045.891 0 -13045.891 4550.4579 28 0 -13099.947 0 -13099.947 -6621.6937 Loop time of 0.367721 on 1 procs for 28 steps with 2952 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 = -13045.8906712 -13099.9356304 -13099.9473125 Force two-norm initial, final = 60.3583 0.396851 Force max component initial, final = 10.4434 0.062664 Final line search alpha, max atom move = 1 0.062664 Iterations, force evaluations = 28 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35092 | 0.35092 | 0.35092 | 0.0 | 95.43 Neigh | 0.010767 | 0.010767 | 0.010767 | 0.0 | 2.93 Comm | 0.0029325 | 0.0029325 | 0.0029325 | 0.0 | 0.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003101 | | | 0.84 Nlocal: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10302 ave 10302 max 10302 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: 511410 ave 511410 max 511410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 511410 Ave neighs/atom = 173.242 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 : 28 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.958 | 6.958 | 6.958 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28 0 -13099.947 0 -13099.947 -6621.6937 32440.477 31 0 -13100.108 0 -13100.108 -2320.8646 32360.688 Loop time of 0.0647418 on 1 procs for 3 steps with 2952 atoms 108.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13099.9473125 -13100.1069427 -13100.1077355 Force two-norm initial, final = 147.892 0.423813 Force max component initial, final = 124.277 0.0870788 Final line search alpha, max atom move = 0.000126985 1.10577e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.062936 | 0.062936 | 0.062936 | 0.0 | 97.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0003581 | 0.0003581 | 0.0003581 | 0.0 | 0.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001448 | | | 2.24 Nlocal: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10373 ave 10373 max 10373 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: 511702 ave 511702 max 511702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 511702 Ave neighs/atom = 173.341 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 = 7.56501 ghost atom cutoff = 7.56501 binsize = 3.7825, bins = 9 30 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.56501 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) = 7.096 | 7.096 | 7.096 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13100.108 0 -13100.108 -2320.8646 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2952 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: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10378 ave 10378 max 10378 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: 512130 ave 512130 max 512130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 512130 Ave neighs/atom = 173.486 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) = 7.096 | 7.096 | 7.096 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 -13100.108 -13100.108 33.917142 110.86105 8.60636 -2320.8646 -2320.8646 -4.308115 -6956.2248 -2.0609091 2.2460148 871.4064 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2952 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: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10378 ave 10378 max 10378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 256065 ave 256065 max 256065 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 512130 ave 512130 max 512130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 512130 Ave neighs/atom = 173.486 Neighbor list builds = 0 Dangerous builds = 0 2952 -13100.1077354864 eV 2.24601484200301 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00