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 = 3.63909 3.63909 3.63909 Created orthogonal box = (0 -62.6128 0) to (31.3046 62.6128 3.63909) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.07642 5.07642 3.63909 Created 594 atoms create_atoms CPU = 0.000299931 secs 594 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.07642 5.07642 3.63909 Created 594 atoms create_atoms CPU = 0.000180006 secs 594 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 7 27 1 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 9.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 1180 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 7 27 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 5.904 | 5.904 | 5.904 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3842.3678 0 -3842.3678 6785.1353 75 0 -3863.3215 0 -3863.3215 -457.93867 Loop time of 1.14853 on 1 procs for 75 steps with 1180 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3842.36780607 -3863.31787362 -3863.32145052 Force two-norm initial, final = 22.2091 0.149967 Force max component initial, final = 7.09266 0.0118831 Final line search alpha, max atom move = 1 0.0118831 Iterations, force evaluations = 75 128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1279 | 1.1279 | 1.1279 | 0.0 | 98.20 Neigh | 0.0068109 | 0.0068109 | 0.0068109 | 0.0 | 0.59 Comm | 0.0097439 | 0.0097439 | 0.0097439 | 0.0 | 0.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004124 | | | 0.36 Nlocal: 1180 ave 1180 max 1180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13102 ave 13102 max 13102 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: 375456 ave 375456 max 375456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 375456 Ave neighs/atom = 318.183 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 : 75 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.904 | 5.904 | 5.904 Mbytes Step Temp E_pair E_mol TotEng Press Volume 75 0 -3863.3215 0 -3863.3215 -457.93867 14265.716 76 0 -3863.3253 0 -3863.3253 569.77669 14255.551 Loop time of 0.031302 on 1 procs for 1 steps with 1180 atoms 95.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3863.32145052 -3863.32145052 -3863.32527497 Force two-norm initial, final = 15.093 0.151763 Force max component initial, final = 11.6808 0.0201518 Final line search alpha, max atom move = 8.56107e-05 1.72521e-06 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03054 | 0.03054 | 0.03054 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005322 | | | 1.70 Nlocal: 1180 ave 1180 max 1180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13066 ave 13066 max 13066 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: 375432 ave 375432 max 375432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 375432 Ave neighs/atom = 318.163 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 7 27 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 6.042 | 6.042 | 6.042 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3863.3253 0 -3863.3253 569.77669 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1180 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: 1180 ave 1180 max 1180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13066 ave 13066 max 13066 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: 375464 ave 375464 max 375464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 375464 Ave neighs/atom = 318.19 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) = 6.042 | 6.042 | 6.042 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 -3863.3253 -3863.3253 31.292323 125.22565 3.637918 569.77669 569.77669 0.157003 1711.4372 -2.2641228 2.2808618 315.07924 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1180 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: 1180 ave 1180 max 1180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13066 ave 13066 max 13066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187732 ave 187732 max 187732 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 375464 ave 375464 max 375464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 375464 Ave neighs/atom = 318.19 Neighbor list builds = 0 Dangerous builds = 0 1180 -3863.32527496506 eV 2.28086184286793 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01