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 -80.3942 0) to (80.3902 80.3942 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.71301 5.71301 4.05 Created 1577 atoms create_atoms CPU = 0.000575066 secs 1577 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.71301 5.71301 4.05 Created 1577 atoms create_atoms CPU = 0.000416994 secs 1577 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 = 23 46 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 35 atoms, new total = 3119 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 = 23 46 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) = 26.19 | 26.19 | 26.19 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10420.611 0 -10420.611 1967.5626 491 0 -10456.828 0 -10456.828 -4150.4542 Loop time of 30.3629 on 1 procs for 491 steps with 3119 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 = -10420.611134 -10456.8284394 -10456.8284394 Force two-norm initial, final = 38.2935 2.93445e-05 Force max component initial, final = 10.0986 7.45134e-06 Final line search alpha, max atom move = 1 7.45134e-06 Iterations, force evaluations = 491 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.208 | 30.208 | 30.208 | 0.0 | 99.49 Neigh | 0.0065961 | 0.0065961 | 0.0065961 | 0.0 | 0.02 Comm | 0.086802 | 0.086802 | 0.086802 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.06158 | | | 0.20 Nlocal: 3119 ave 3119 max 3119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14664 ave 14664 max 14664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122483 ave 122483 max 122483 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244966 ave 244966 max 244966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244966 Ave neighs/atom = 78.5399 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 : 491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 26.23 | 26.23 | 26.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 491 0 -10456.828 0 -10456.828 -4150.4542 52349.533 1491 0 -10457.02 0 -10457.02 -1404.9689 52159.697 Loop time of 64.637 on 1 procs for 1000 steps with 3119 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 = -10456.8284394 -10457.0199504 -10457.0199505 Force two-norm initial, final = 146.085 0.017983 Force max component initial, final = 109.101 0.0146049 Final line search alpha, max atom move = 0.229665 0.00335422 Iterations, force evaluations = 1000 1999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.881 | 63.881 | 63.881 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15797 | 0.15797 | 0.15797 | 0.0 | 0.24 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5977 | | | 0.92 Nlocal: 3119 ave 3119 max 3119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14627 ave 14627 max 14627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122441 ave 122441 max 122441 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244882 ave 244882 max 244882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244882 Ave neighs/atom = 78.513 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 = 23 46 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) = 23.99 | 23.99 | 23.99 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10457.02 0 -10457.02 -1404.9689 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3119 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: 3119 ave 3119 max 3119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14639 ave 14639 max 14639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 123096 ave 123096 max 123096 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 246192 ave 246192 max 246192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 246192 Ave neighs/atom = 78.933 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) = 23.99 | 23.99 | 23.99 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 -10457.02 -10457.02 80.294028 160.78847 4.0401447 -1404.9689 -1404.9689 -0.12333234 -4215.2309 0.44752231 2.4110338 902.93844 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3119 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: 3119 ave 3119 max 3119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14639 ave 14639 max 14639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 123096 ave 123096 max 123096 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 246192 ave 246192 max 246192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 246192 Ave neighs/atom = 78.933 Neighbor list builds = 0 Dangerous builds = 0 3119 -10457.019950467 eV 2.41103382029533 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:35