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 = 3.99462 3.99462 3.99462 Created orthogonal box = (0 -41.8999 0) to (51.3118 41.8999 9.78477) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.53059 6.09395 6.52318 Created 1322 atoms create_atoms CPU = 0.000426054 secs 1322 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.53059 6.09395 6.52318 Created 1322 atoms create_atoms CPU = 0.00031805 secs 1322 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 = 7.61876 ghost atom cutoff = 7.61876 binsize = 3.80938, bins = 14 22 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 7.61876 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 40 atoms, new total = 2604 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 = 7.61876 ghost atom cutoff = 7.61876 binsize = 3.80938, bins = 14 22 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.61876 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) = 6.004 | 6.004 | 6.004 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8486.8603 0 -8486.8603 1627.479 75 0 -8526.676 0 -8526.676 -4515.9566 Loop time of 2.14346 on 1 procs for 75 steps with 2604 atoms 100.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8486.86032998 -8526.66806567 -8526.67601776 Force two-norm initial, final = 27.3922 0.18822 Force max component initial, final = 4.42608 0.0282852 Final line search alpha, max atom move = 1 0.0282852 Iterations, force evaluations = 75 133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1146 | 2.1146 | 2.1146 | 0.0 | 98.65 Neigh | 0.015222 | 0.015222 | 0.015222 | 0.0 | 0.71 Comm | 0.0064797 | 0.0064797 | 0.0064797 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007161 | | | 0.33 Nlocal: 2604 ave 2604 max 2604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7676 ave 7676 max 7676 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: 336872 ave 336872 max 336872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336872 Ave neighs/atom = 129.367 Neighbor list builds = 2 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) = 6.004 | 6.004 | 6.004 Mbytes Step Temp E_pair E_mol TotEng Press Volume 75 0 -8526.676 0 -8526.676 -4515.9566 42073.696 82 0 -8527.1702 0 -8527.1702 -1546.2215 41749.91 Loop time of 0.185762 on 1 procs for 7 steps with 2604 atoms 96.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8526.67601776 -8527.16618195 -8527.17021099 Force two-norm initial, final = 150.064 1.48049 Force max component initial, final = 140.96 1.3157 Final line search alpha, max atom move = 0.000129514 0.000170402 Iterations, force evaluations = 7 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18343 | 0.18343 | 0.18343 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00041318 | 0.00041318 | 0.00041318 | 0.0 | 0.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001923 | | | 1.04 Nlocal: 2604 ave 2604 max 2604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7662 ave 7662 max 7662 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: 334208 ave 334208 max 334208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334208 Ave neighs/atom = 128.344 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 = 7.61876 ghost atom cutoff = 7.61876 binsize = 3.80938, bins = 14 22 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.61876 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) = 6.142 | 6.142 | 6.142 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8527.1702 0 -8527.1702 -1546.2215 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2604 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 | | 1.907e-06 | | |100.00 Nlocal: 2604 ave 2604 max 2604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7702 ave 7702 max 7702 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: 335544 ave 335544 max 335544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335544 Ave neighs/atom = 128.857 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) = 6.142 | 6.142 | 6.142 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 -8527.1702 -8527.1702 50.981321 83.799775 9.7724085 -1546.2215 -1546.2215 23.160173 -4712.2517 50.426925 2.5982512 2430.5802 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2604 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: 2604 ave 2604 max 2604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7702 ave 7702 max 7702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 167772 ave 167772 max 167772 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335544 ave 335544 max 335544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335544 Ave neighs/atom = 128.857 Neighbor list builds = 0 Dangerous builds = 0 2604 -8527.17021099092 eV 2.59825120683931 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02