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 = 4.05 4.05 4.05 Created orthogonal box = (0 -61.8246 0) to (61.8205 61.8246 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.57181 5.57181 4.05 Created 933 atoms create_atoms CPU = 0.000268936 secs 933 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.57181 5.57181 4.05 Created 933 atoms create_atoms CPU = 0.000160933 secs 933 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 ghost atom cutoff = 7 binsize = 3.5, bins = 18 36 2 3 neighbor lists, perpetual/occasional/extra = 2 1 0 (1) command delete_atoms, occasional, copy from (2) attributes: full, newton on pair build: copy stencil: none bin: none (2) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) pair meam/c, perpetual, half/full from (2) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Deleted 26 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 18 36 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 14.05 | 14.05 | 14.05 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6113.9268 0 -6113.9268 4618.6004 527 0 -6156.9788 0 -6156.9788 -2960.8734 Loop time of 18.7173 on 1 procs for 527 steps with 1840 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 = -6113.92682505 -6156.97877315 -6156.97877315 Force two-norm initial, final = 57.6895 2.85125e-05 Force max component initial, final = 12.1854 3.26422e-06 Final line search alpha, max atom move = 1 3.26422e-06 Iterations, force evaluations = 527 1047 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.614 | 18.614 | 18.614 | 0.0 | 99.45 Neigh | 0.0051448 | 0.0051448 | 0.0051448 | 0.0 | 0.03 Comm | 0.057852 | 0.057852 | 0.057852 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04066 | | | 0.22 Nlocal: 1840 ave 1840 max 1840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9414 ave 9414 max 9414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72053 ave 72053 max 72053 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 144106 ave 144106 max 144106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144106 Ave neighs/atom = 78.3185 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 : 527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.07 | 14.07 | 14.07 Mbytes Step Temp E_pair E_mol TotEng Press Volume 527 0 -6156.9788 0 -6156.9788 -2960.8734 30958.441 1527 0 -6157.0487 0 -6157.0487 -1023.6243 30877.059 Loop time of 37.1335 on 1 procs for 1000 steps with 1840 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -6156.97877315 -6157.04870922 -6157.04870923 Force two-norm initial, final = 60.8847 0.0141505 Force max component initial, final = 52.9738 0.0135188 Final line search alpha, max atom move = 0.405371 0.00548011 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.661 | 36.661 | 36.661 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10116 | 0.10116 | 0.10116 | 0.0 | 0.27 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3714 | | | 1.00 Nlocal: 1840 ave 1840 max 1840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9440 ave 9440 max 9440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71988 ave 71988 max 71988 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 143976 ave 143976 max 143976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 143976 Ave neighs/atom = 78.2478 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 18 36 2 4 neighbor lists, perpetual/occasional/extra = 2 2 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none (3) compute centro/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (4) compute pair/local, occasional, copy from (2) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.94 | 12.94 | 12.94 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6157.0487 0 -6157.0487 -1023.6243 Loop time of 1.90735e-06 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 | | 1.907e-06 | | |100.00 Nlocal: 1840 ave 1840 max 1840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9440 ave 9440 max 9440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72142 ave 72142 max 72142 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 144284 ave 144284 max 144284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144284 Ave neighs/atom = 78.4152 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) = 12.94 | 12.94 | 12.94 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 -6157.0487 -6157.0487 61.82155 123.6492 4.0392871 -1023.6243 -1023.6243 0.069490754 -3071.6419 0.699618 2.5169923 1119.3073 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: 9440 ave 9440 max 9440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72142 ave 72142 max 72142 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 144284 ave 144284 max 144284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144284 Ave neighs/atom = 78.4152 Neighbor list builds = 0 Dangerous builds = 0 1840 -6157.0487092297 eV 2.51699229274619 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:55