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 = 3.65836 3.65836 3.65836 Created orthogonal box = (0 -65.8542 0) to (46.5634 65.8542 5.17371) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.32342 6.09727 5.17371 Created 1298 atoms create_atoms CPU = 0.00103807 secs 1298 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.32342 6.09727 5.17371 Created 1298 atoms create_atoms CPU = 0.000940084 secs 1298 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, 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 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 22 atoms, new total = 2574 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 13 35 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 6.133 | 6.133 | 6.133 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10240.343 0 -10240.343 320.63995 1285 0 -10436.811 0 -10436.811 -71973.881 Loop time of 21.0512 on 1 procs for 1285 steps with 2574 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10240.3429333 -10436.8003341 -10436.8106059 Force two-norm initial, final = 32.6234 0.325125 Force max component initial, final = 7.53228 0.0446619 Final line search alpha, max atom move = 0.856151 0.0382373 Iterations, force evaluations = 1285 2507 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.517 | 20.517 | 20.517 | 0.0 | 97.46 Neigh | 0.20138 | 0.20138 | 0.20138 | 0.0 | 0.96 Comm | 0.19935 | 0.19935 | 0.19935 | 0.0 | 0.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1336 | | | 0.63 Nlocal: 2574 ave 2574 max 2574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12385 ave 12385 max 12385 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: 395780 ave 395780 max 395780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 395780 Ave neighs/atom = 153.761 Neighbor list builds = 20 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 : 1285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.527 | 6.527 | 6.527 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1285 0 -10436.811 0 -10436.811 -71973.881 31729.277 1323 0 -10483.17 0 -10483.17 -5280.6468 30221.432 Loop time of 0.377356 on 1 procs for 38 steps with 2574 atoms 98.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10436.8106059 -10483.1683144 -10483.1704688 Force two-norm initial, final = 2222.81 6.77115 Force max component initial, final = 1838.09 5.27029 Final line search alpha, max atom move = 7.21948e-05 0.000380487 Iterations, force evaluations = 38 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3622 | 0.3622 | 0.3622 | 0.0 | 95.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0030088 | 0.0030088 | 0.0030088 | 0.0 | 0.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01214 | | | 3.22 Nlocal: 2574 ave 2574 max 2574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12368 ave 12368 max 12368 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: 396652 ave 396652 max 396652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 396652 Ave neighs/atom = 154.099 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 13 35 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 6.668 | 6.668 | 6.668 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10483.17 0 -10483.17 -5280.6468 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2574 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: 2574 ave 2574 max 2574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12946 ave 12946 max 12946 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: 417372 ave 417372 max 417372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 417372 Ave neighs/atom = 162.149 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) = 6.668 | 6.668 | 6.668 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 -10483.17 -10483.17 46.054991 131.70845 4.9822407 -5280.6468 -5280.6468 -70.414664 -15502.464 -269.06198 2.2868851 6471.0125 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2574 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: 2574 ave 2574 max 2574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12946 ave 12946 max 12946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 208686 ave 208686 max 208686 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 417372 ave 417372 max 417372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 417372 Ave neighs/atom = 162.149 Neighbor list builds = 0 Dangerous builds = 0 2574 -10483.1704687859 eV 2.28688510035443 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:21