LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.02485 4.02485 4.02485 Created orthogonal box = (0 -61.4406 0) to (61.4366 61.4406 4.02485) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.5372 5.5372 4.02485 Created 934 atoms create_atoms CPU = 0.000399828 secs 934 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.5372 5.5372 4.02485 Created 934 atoms create_atoms CPU = 0.000242949 secs 934 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 = 8.365 ghost atom cutoff = 8.365 binsize = 4.1825, bins = 15 30 1 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 8.365 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 28 atoms, new total = 1840 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 = 8.365 ghost atom cutoff = 8.365 binsize = 4.1825, bins = 15 30 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.365 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) = 5.601 | 5.601 | 5.601 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4830.5713 0 -4830.5713 -1822.2316 269 0 -4854.6673 0 -4854.6673 -5859.3393 Loop time of 2.89405 on 1 procs for 269 steps with 1840 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 = -4830.57131907 -4854.66728977 -4854.66728977 Force two-norm initial, final = 17.9189 3.17329e-05 Force max component initial, final = 3.47218 8.65223e-06 Final line search alpha, max atom move = 1 8.65223e-06 Iterations, force evaluations = 269 524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8252 | 2.8252 | 2.8252 | 0.0 | 97.62 Neigh | 0.017411 | 0.017411 | 0.017411 | 0.0 | 0.60 Comm | 0.0316 | 0.0316 | 0.0316 | 0.0 | 1.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01985 | | | 0.69 Nlocal: 1840 ave 1840 max 1840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11420 ave 11420 max 11420 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: 257128 ave 257128 max 257128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 257128 Ave neighs/atom = 139.743 Neighbor list builds = 3 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 : 269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.601 | 5.601 | 5.601 Mbytes Step Temp E_pair E_mol TotEng Press Volume 269 0 -4854.6673 0 -4854.6673 -5859.3393 30385.191 1269 0 -4855.0106 0 -4855.0106 -911.57896 30192.776 Loop time of 13.2594 on 1 procs for 1000 steps with 1840 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -4854.66728977 -4855.01060583 -4855.01060586 Force two-norm initial, final = 148.921 0.0223091 Force max component initial, final = 113.242 0.0170273 Final line search alpha, max atom move = 0.168421 0.00286775 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.714 | 12.714 | 12.714 | 0.0 | 95.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11837 | 0.11837 | 0.11837 | 0.0 | 0.89 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4268 | | | 3.22 Nlocal: 1840 ave 1840 max 1840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11430 ave 11430 max 11430 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: 257036 ave 257036 max 257036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 257036 Ave neighs/atom = 139.693 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.365 ghost atom cutoff = 8.365 binsize = 4.1825, bins = 15 30 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.365 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) = 5.739 | 5.739 | 5.739 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4855.0106 0 -4855.0106 -911.57896 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1840 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: 1840 ave 1840 max 1840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11435 ave 11435 max 11435 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: 257128 ave 257128 max 257128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 257128 Ave neighs/atom = 139.743 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.739 | 5.739 | 5.739 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 -4855.0106 -4855.0106 61.301346 122.88125 4.0081819 -911.57896 -911.57896 -0.34059568 -2733.4965 -0.89981024 2.5325193 1021.5118 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1840 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: 1840 ave 1840 max 1840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11435 ave 11435 max 11435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128564 ave 128564 max 128564 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 257128 ave 257128 max 257128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 257128 Ave neighs/atom = 139.743 Neighbor list builds = 0 Dangerous builds = 0 1840 -4798.45956174571 eV 2.53251925613241 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:16