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 = 3.31169 3.31169 3.31169 Created orthogonal box = (0 -40.1554 0) to (32.784 40.1554 8.11194) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.68343 4.64344 5.40796 Created 1183 atoms create_atoms CPU = 0.000455141 secs 1183 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.68343 4.64344 5.40796 Created 1183 atoms create_atoms CPU = 0.000393152 secs 1183 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 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 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 62 atoms, new total = 2304 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 22 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 6.509 | 6.509 | 6.509 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8844.1261 0 -8844.1261 9218.2352 184 0 -8995.1722 0 -8995.1722 227664.58 Loop time of 4.97358 on 1 procs for 184 steps with 2304 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 = -8844.12612361 -8995.16566743 -8995.17224817 Force two-norm initial, final = 67.9473 0.445416 Force max component initial, final = 9.70177 0.0403266 Final line search alpha, max atom move = 0.554179 0.0223482 Iterations, force evaluations = 184 362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9088 | 4.9088 | 4.9088 | 0.0 | 98.70 Neigh | 0.025485 | 0.025485 | 0.025485 | 0.0 | 0.51 Comm | 0.020692 | 0.020692 | 0.020692 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01857 | | | 0.37 Nlocal: 2304 ave 2304 max 2304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8874 ave 8874 max 8874 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: 435660 ave 435660 max 435660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435660 Ave neighs/atom = 189.089 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 : 184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.509 | 6.509 | 6.509 Mbytes Step Temp E_pair E_mol TotEng Press Volume 184 0 -8995.1722 0 -8995.1722 227664.58 21358.033 425 0 -9129.2528 0 -9129.2528 -7283.9657 24862.036 Loop time of 3.2816 on 1 procs for 241 steps with 2304 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8995.17224817 -9129.2443841 -9129.25282589 Force two-norm initial, final = 4074.33 22.5079 Force max component initial, final = 3315.34 17.7842 Final line search alpha, max atom move = 8.29959e-05 0.00147602 Iterations, force evaluations = 241 259 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1611 | 3.1611 | 3.1611 | 0.0 | 96.33 Neigh | 0.050524 | 0.050524 | 0.050524 | 0.0 | 1.54 Comm | 0.013108 | 0.013108 | 0.013108 | 0.0 | 0.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05689 | | | 1.73 Nlocal: 2304 ave 2304 max 2304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8414 ave 8414 max 8414 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: 383416 ave 383416 max 383416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 383416 Ave neighs/atom = 166.413 Neighbor list builds = 5 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 11 22 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 6.26 | 6.26 | 6.26 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9129.2528 0 -9129.2528 -7283.9657 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2304 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: 2304 ave 2304 max 2304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8366 ave 8366 max 8366 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: 379202 ave 379202 max 379202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 379202 Ave neighs/atom = 164.584 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) = 6.26 | 6.26 | 6.26 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 -9129.2528 -9129.2528 38.442596 80.310781 8.0528597 -7283.9657 -7283.9657 -314.06871 -20400.114 -1137.7143 2.2214675 7554.7488 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2304 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: 2304 ave 2304 max 2304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8366 ave 8366 max 8366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 189601 ave 189601 max 189601 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 379202 ave 379202 max 379202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 379202 Ave neighs/atom = 164.584 Neighbor list builds = 0 Dangerous builds = 0 2304 -9129.25282589489 eV 2.22146750550487 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:08