LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.0333 4.0333 4.0333 Created orthogonal box = (0 -66.1551 0) to (66.1511 66.1551 4.0333) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.65604 5.65604 4.0333 Created 1078 atoms create_atoms CPU = 0.000319004 secs 1078 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.65604 5.65604 4.0333 Created 1078 atoms create_atoms CPU = 0.000182867 secs 1078 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 16 32 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 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 28 atoms, new total = 2128 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 16 32 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 6.049 | 6.049 | 6.049 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7121.6683 0 -7121.6683 1048.8683 282 0 -7149.1265 0 -7149.1265 -4040.001 Loop time of 4.42936 on 1 procs for 282 steps with 2128 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7121.66831306 -7149.12645325 -7149.12645325 Force two-norm initial, final = 32.6877 8.65146e-05 Force max component initial, final = 7.70006 2.35203e-05 Final line search alpha, max atom move = 1 2.35203e-05 Iterations, force evaluations = 282 556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3569 | 4.3569 | 4.3569 | 0.0 | 98.36 Neigh | 0.005985 | 0.005985 | 0.005985 | 0.0 | 0.14 Comm | 0.041597 | 0.041597 | 0.041597 | 0.0 | 0.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02484 | | | 0.56 Nlocal: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13129 ave 13129 max 13129 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: 302056 ave 302056 max 302056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 302056 Ave neighs/atom = 141.944 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 : 282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 9.56 | 9.56 | 9.56 Mbytes Step Temp E_pair E_mol TotEng Press Volume 282 0 -7149.1265 0 -7149.1265 -4040.001 35301.319 1282 0 -7149.2402 0 -7149.2402 -1377.4371 35181.373 Loop time of 17.0593 on 1 procs for 1000 steps with 2128 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -7149.12645325 -7149.24020297 -7149.24020304 Force two-norm initial, final = 94.1479 0.0415963 Force max component initial, final = 68.6007 0.0322328 Final line search alpha, max atom move = 0.0707042 0.00227899 Iterations, force evaluations = 1000 1999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.382 | 16.382 | 16.382 | 0.0 | 96.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15355 | 0.15355 | 0.15355 | 0.0 | 0.90 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5235 | | | 3.07 Nlocal: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14365 ave 14365 max 14365 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: 301632 ave 301632 max 301632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 301632 Ave neighs/atom = 141.744 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 16 32 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 9.323 | 9.323 | 9.323 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7149.2402 0 -7149.2402 -1377.4371 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2128 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: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14365 ave 14365 max 14365 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: 302372 ave 302372 max 302372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 302372 Ave neighs/atom = 142.092 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.323 | 9.323 | 9.323 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 -7149.2402 -7149.2402 66.030427 132.3102 4.0269417 -1377.4371 -1377.4371 1.465219 -4134.1261 0.34967526 2.5046777 856.43862 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2128 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: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14365 ave 14365 max 14365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 151186 ave 151186 max 151186 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 302372 ave 302372 max 302372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 302372 Ave neighs/atom = 142.092 Neighbor list builds = 0 Dangerous builds = 0 2128 -7149.24020304022 eV 2.50467767191776 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:21