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 = 4.03104 4.03104 4.03104 Created orthogonal box = (0 -74.3327 0) to (37.1643 74.3327 4.03104) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.68395 5.68395 4.03104 Created 682 atoms create_atoms CPU = 0.000353098 secs 682 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.68395 5.68395 4.03104 Created 682 atoms create_atoms CPU = 0.000208139 secs 682 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 10 39 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 7.68732 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 1356 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 10 39 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.68732 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) = 5.09 | 5.09 | 5.09 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4515.8308 0 -4515.8308 6561.5592 79 0 -4549.8455 0 -4549.8455 -1234.6448 Loop time of 0.520666 on 1 procs for 79 steps with 1356 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 = -4515.8308132 -4549.84157254 -4549.8455275 Force two-norm initial, final = 25.5147 0.164906 Force max component initial, final = 6.45246 0.0427797 Final line search alpha, max atom move = 1 0.0427797 Iterations, force evaluations = 79 143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50367 | 0.50367 | 0.50367 | 0.0 | 96.74 Neigh | 0.0048761 | 0.0048761 | 0.0048761 | 0.0 | 0.94 Comm | 0.0074718 | 0.0074718 | 0.0074718 | 0.0 | 1.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004647 | | | 0.89 Nlocal: 1356 ave 1356 max 1356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9179 ave 9179 max 9179 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: 178620 ave 178620 max 178620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 178620 Ave neighs/atom = 131.726 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 : 79 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.09 | 5.09 | 5.09 Mbytes Step Temp E_pair E_mol TotEng Press Volume 79 0 -4549.8455 0 -4549.8455 -1234.6448 22271.657 82 0 -4549.8728 0 -4549.8728 -139.32393 22238.55 Loop time of 0.0205281 on 1 procs for 3 steps with 1356 atoms 97.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4549.8455275 -4549.87159145 -4549.87283913 Force two-norm initial, final = 29.5202 0.222566 Force max component initial, final = 28.485 0.139083 Final line search alpha, max atom move = 0.00013421 1.86663e-05 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019499 | 0.019499 | 0.019499 | 0.0 | 94.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.000247 | 0.000247 | 0.000247 | 0.0 | 1.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007818 | | | 3.81 Nlocal: 1356 ave 1356 max 1356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9184 ave 9184 max 9184 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: 179456 ave 179456 max 179456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 179456 Ave neighs/atom = 132.342 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 10 39 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.68732 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) = 5.228 | 5.228 | 5.228 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4549.8728 0 -4549.8728 -139.32393 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1356 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: 1356 ave 1356 max 1356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9184 ave 9184 max 9184 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: 179608 ave 179608 max 179608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 179608 Ave neighs/atom = 132.454 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) = 5.228 | 5.228 | 5.228 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 -4549.8728 -4549.8728 37.087809 148.66533 4.033347 -139.32393 -139.32393 -9.9996187 -407.03556 -0.93660748 2.5877589 200.05386 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1356 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: 1356 ave 1356 max 1356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9184 ave 9184 max 9184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89804 ave 89804 max 89804 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 179608 ave 179608 max 179608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 179608 Ave neighs/atom = 132.454 Neighbor list builds = 0 Dangerous builds = 0 1356 -4549.87283913189 eV 2.58775893038646 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00