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 -33.1202 0) to (4.68343 33.1202 4.68343) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.68343 3.31169 4.68343 Created 84 atoms create_atoms CPU = 8.98838e-05 secs 84 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.68343 3.31169 4.68343 Created 84 atoms create_atoms CPU = 3.00407e-05 secs 84 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 = 2 18 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 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 164 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 = 2 18 2 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) = 4.45 | 4.45 | 4.45 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -401.88662 0 -401.88662 665707.27 45 0 -630.62478 0 -630.62478 156906.44 Loop time of 0.0709269 on 1 procs for 45 steps with 164 atoms 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -401.886618899 -630.624322334 -630.624777776 Force two-norm initial, final = 192.785 0.14962 Force max component initial, final = 39.5903 0.029045 Final line search alpha, max atom move = 1 0.029045 Iterations, force evaluations = 45 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.068704 | 0.068704 | 0.068704 | 0.0 | 96.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015757 | 0.0015757 | 0.0015757 | 0.0 | 2.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006475 | | | 0.91 Nlocal: 164 ave 164 max 164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3100 ave 3100 max 3100 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: 33520 ave 33520 max 33520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33520 Ave neighs/atom = 204.39 Neighbor list builds = 0 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 : 45 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.45 | 4.45 | 4.45 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45 0 -630.62478 0 -630.62478 156906.44 1452.9529 269 0 -656.54385 0 -656.54385 -36683.902 1933.1277 Loop time of 0.163564 on 1 procs for 224 steps with 164 atoms 97.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -630.624777776 -656.543352293 -656.543848547 Force two-norm initial, final = 148.548 1.4895 Force max component initial, final = 105.039 0.862416 Final line search alpha, max atom move = 0.00240082 0.0020705 Iterations, force evaluations = 224 228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14818 | 0.14818 | 0.14818 | 0.0 | 90.60 Neigh | 0.00081706 | 0.00081706 | 0.00081706 | 0.0 | 0.50 Comm | 0.0038455 | 0.0038455 | 0.0038455 | 0.0 | 2.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01072 | | | 6.55 Nlocal: 164 ave 164 max 164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3100 ave 3100 max 3100 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: 25552 ave 25552 max 25552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25552 Ave neighs/atom = 155.805 Neighbor list builds = 1 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 = 2 18 2 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) = 4.588 | 4.588 | 4.588 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -656.54385 0 -656.54385 -36683.902 Loop time of 9.53674e-07 on 1 procs for 0 steps with 164 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: 164 ave 164 max 164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3100 ave 3100 max 3100 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: 25680 ave 25680 max 25680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25680 Ave neighs/atom = 156.585 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) = 4.588 | 4.588 | 4.588 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 -656.54385 -656.54385 5.4021778 66.240377 5.4021778 -36683.902 -36683.902 824.46297 -111700.63 824.46261 2.351367 124.37946 Loop time of 9.53674e-07 on 1 procs for 0 steps with 164 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: 164 ave 164 max 164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3100 ave 3100 max 3100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12840 ave 12840 max 12840 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 25680 ave 25680 max 25680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25680 Ave neighs/atom = 156.585 Neighbor list builds = 0 Dangerous builds = 0 164 -656.543848546762 eV 2.351367026599 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00