LAMMPS (24 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.65334 3.65334 3.65334 Created orthogonal box = (0 -55.1679 0) to (39.007 55.1679 5.16661) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.15901 5.32287 5.16661 Created 916 atoms create_atoms CPU = 0.00169015 secs 916 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.15901 5.32287 5.16661 Created 916 atoms create_atoms CPU = 0.00280499 secs 916 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 = 8.76342 ghost atom cutoff = 8.76342 binsize = 4.38171, bins = 9 26 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 8.76342 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 32 atoms, new total = 1800 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.76342 ghost atom cutoff = 8.76342 binsize = 4.38171, bins = 9 26 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.76342 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) = 6.4 | 6.4 | 6.4 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5793.671 0 -5793.671 1848.8647 86 0 -5869.8476 0 -5869.8476 -15769.886 Loop time of 1.64886 on 1 procs for 86 steps with 1800 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 = -5793.67100719 -5869.84203291 -5869.8475758 Force two-norm initial, final = 43.3976 0.285678 Force max component initial, final = 8.55703 0.0248915 Final line search alpha, max atom move = 1 0.0248915 Iterations, force evaluations = 86 151 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5782 | 1.5782 | 1.5782 | 0.0 | 95.71 Neigh | 0.033232 | 0.033232 | 0.033232 | 0.0 | 2.02 Comm | 0.028219 | 0.028219 | 0.028219 | 0.0 | 1.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009254 | | | 0.56 Nlocal: 1800 ave 1800 max 1800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11754 ave 11754 max 11754 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: 401448 ave 401448 max 401448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 401448 Ave neighs/atom = 223.027 Neighbor list builds = 2 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 86 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.4 | 6.4 | 6.4 Mbytes Step Temp E_pair E_mol TotEng Press Volume 86 0 -5869.8476 0 -5869.8476 -15769.886 22236.443 92 0 -5870.7252 0 -5870.7252 -4059.6611 22032.529 Loop time of 0.0959969 on 1 procs for 6 steps with 1800 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 = -5869.8475758 -5870.72362457 -5870.72517549 Force two-norm initial, final = 267.914 0.995269 Force max component initial, final = 208.557 0.896273 Final line search alpha, max atom move = 9.96755e-05 8.93365e-05 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.092445 | 0.092445 | 0.092445 | 0.0 | 96.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00077891 | 0.00077891 | 0.00077891 | 0.0 | 0.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002773 | | | 2.89 Nlocal: 1800 ave 1800 max 1800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11799 ave 11799 max 11799 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: 401960 ave 401960 max 401960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 401960 Ave neighs/atom = 223.311 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 = 8.76342 ghost atom cutoff = 8.76342 binsize = 4.38171, bins = 9 26 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.76342 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) = 6.538 | 6.538 | 6.538 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5870.7252 0 -5870.7252 -4059.6611 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1800 atoms 157.3% 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: 1800 ave 1800 max 1800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11808 ave 11808 max 11808 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: 402640 ave 402640 max 402640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 402640 Ave neighs/atom = 223.689 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) = 6.538 | 6.538 | 6.538 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 -5870.7252 -5870.7252 38.853576 110.33588 5.1394495 -4059.6611 -4059.6611 64.919382 -12243.274 -0.6290175 2.3955187 666.92381 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1800 atoms 314.6% 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: 1800 ave 1800 max 1800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11808 ave 11808 max 11808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 201320 ave 201320 max 201320 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 402640 ave 402640 max 402640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 402640 Ave neighs/atom = 223.689 Neighbor list builds = 0 Dangerous builds = 0 1800 -5870.72517548856 eV 2.39551867327621 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01