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 = 3.61496 3.61496 3.61496 Created orthogonal box = (0 -62.6166 0) to (25.5616 62.6166 8.85481) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.13479 5.42646 5.90321 Created 1203 atoms create_atoms CPU = 0.000623941 secs 1203 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.13479 5.42646 5.90321 Created 1203 atoms create_atoms CPU = 0.000523806 secs 1203 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 = 8.39534 ghost atom cutoff = 8.39534 binsize = 4.19767, bins = 7 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 8.39534 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 22 atoms, new total = 2384 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 = 8.39534 ghost atom cutoff = 8.39534 binsize = 4.19767, bins = 7 30 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.39534 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) = 6.573 | 6.573 | 6.573 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8389.3686 0 -8389.3686 3003.2827 32 0 -8424.7026 0 -8424.7026 -1115.1324 Loop time of 0.517042 on 1 procs for 32 steps with 2384 atoms 100.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8389.36859074 -8424.69536601 -8424.70256878 Force two-norm initial, final = 33.4154 0.248807 Force max component initial, final = 5.00601 0.0161032 Final line search alpha, max atom move = 1 0.0161032 Iterations, force evaluations = 32 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49712 | 0.49712 | 0.49712 | 0.0 | 96.15 Neigh | 0.013505 | 0.013505 | 0.013505 | 0.0 | 2.61 Comm | 0.0035508 | 0.0035508 | 0.0035508 | 0.0 | 0.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002867 | | | 0.55 Nlocal: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10673 ave 10673 max 10673 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: 476740 ave 476740 max 476740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 476740 Ave neighs/atom = 199.975 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 : 32 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.573 | 6.573 | 6.573 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32 0 -8424.7026 0 -8424.7026 -1115.1324 28345.679 34 0 -8424.7375 0 -8424.7375 -48.508416 28324.018 Loop time of 0.045177 on 1 procs for 2 steps with 2384 atoms 110.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8424.70256878 -8424.73140323 -8424.73751096 Force two-norm initial, final = 48.3926 5.61462 Force max component initial, final = 48.3917 4.80952 Final line search alpha, max atom move = 6.37889e-05 0.000306794 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044071 | 0.044071 | 0.044071 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008423 | | | 1.86 Nlocal: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10667 ave 10667 max 10667 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: 476874 ave 476874 max 476874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 476874 Ave neighs/atom = 200.031 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 = 8.39534 ghost atom cutoff = 8.39534 binsize = 4.19767, bins = 7 30 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.39534 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) = 6.711 | 6.711 | 6.711 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8424.7375 0 -8424.7375 -48.508416 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2384 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: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10661 ave 10661 max 10661 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: 476964 ave 476964 max 476964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 476964 Ave neighs/atom = 200.069 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) = 6.711 | 6.711 | 6.711 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 -8424.7375 -8424.7375 25.576409 125.23312 8.842928 -48.508416 -48.508416 -163.35299 289.51805 -271.6903 2.4460946 1024.9866 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2384 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: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10661 ave 10661 max 10661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 238482 ave 238482 max 238482 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 476964 ave 476964 max 476964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 476964 Ave neighs/atom = 200.069 Neighbor list builds = 0 Dangerous builds = 0 2384 -8424.73751096409 eV 2.44609455095997 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00