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 = 4.03208 4.03208 4.03208 Created orthogonal box = (0 -55.436 0) to (15.0867 55.436 9.87655) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.46572 6.15911 6.58436 Created 507 atoms create_atoms CPU = 0.000343084 secs 507 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.46572 6.15911 6.58436 Created 507 atoms create_atoms CPU = 0.000255108 secs 507 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 = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 4 30 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 7.55805 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 13 atoms, new total = 1001 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 = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 4 30 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.55805 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) = 5.007 | 5.007 | 5.007 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3333.2699 0 -3333.2699 5263.9896 80 0 -3355.4692 0 -3355.4692 -2597.3298 Loop time of 0.404091 on 1 procs for 80 steps with 1001 atoms 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3333.26986529 -3355.46583213 -3355.46918381 Force two-norm initial, final = 28.743 0.171467 Force max component initial, final = 5.32997 0.0498323 Final line search alpha, max atom move = 1 0.0498323 Iterations, force evaluations = 80 152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38757 | 0.38757 | 0.38757 | 0.0 | 95.91 Neigh | 0.0078111 | 0.0078111 | 0.0078111 | 0.0 | 1.93 Comm | 0.004745 | 0.004745 | 0.004745 | 0.0 | 1.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003963 | | | 0.98 Nlocal: 1001 ave 1001 max 1001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4856 ave 4856 max 4856 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: 117304 ave 117304 max 117304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117304 Ave neighs/atom = 117.187 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 : 80 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.007 | 5.007 | 5.007 Mbytes Step Temp E_pair E_mol TotEng Press Volume 80 0 -3355.4692 0 -3355.4692 -2597.3298 16520.395 83 0 -3355.504 0 -3355.504 -471.1841 16477.009 Loop time of 0.015697 on 1 procs for 3 steps with 1001 atoms 63.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3355.46918381 -3355.50354056 -3355.5039534 Force two-norm initial, final = 35.6488 0.17902 Force max component initial, final = 28.6247 0.0518425 Final line search alpha, max atom move = 0.000494245 2.56229e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014921 | 0.014921 | 0.014921 | 0.0 | 95.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 1.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005946 | | | 3.79 Nlocal: 1001 ave 1001 max 1001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4843 ave 4843 max 4843 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: 118038 ave 118038 max 118038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118038 Ave neighs/atom = 117.92 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 = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 4 30 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.55805 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) = 5.143 | 5.143 | 5.143 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3355.504 0 -3355.504 -471.1841 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1001 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: 1001 ave 1001 max 1001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4843 ave 4843 max 4843 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: 120848 ave 120848 max 120848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120848 Ave neighs/atom = 120.727 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) = 5.143 | 5.143 | 5.143 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 -3355.504 -3355.504 15.074697 110.87201 9.8584324 -471.1841 -471.1841 -2.140326 -1411.4826 0.07060655 2.6143109 670.64231 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1001 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: 1001 ave 1001 max 1001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4843 ave 4843 max 4843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60424 ave 60424 max 60424 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120848 ave 120848 max 120848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120848 Ave neighs/atom = 120.727 Neighbor list builds = 0 Dangerous builds = 0 1001 -3355.50395340493 eV 2.61431088809238 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00