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 -72.1122 0) to (72.1082 72.1122 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.68676 5.68676 4.05 Created 1270 atoms create_atoms CPU = 0.000326872 secs 1270 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.68676 5.68676 4.05 Created 1270 atoms create_atoms CPU = 0.000223875 secs 1270 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 = 21 42 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 = 2514 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 = 21 42 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) = 15.37 | 15.37 | 15.37 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8370.25 0 -8370.25 5255.5777 457 0 -8428.4547 0 -8428.4547 -3323.3316 Loop time of 21.8326 on 1 procs for 457 steps with 2514 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 = -8370.25004156 -8428.45467872 -8428.45467872 Force two-norm initial, final = 66.974 3.09644e-05 Force max component initial, final = 11.4114 4.78022e-06 Final line search alpha, max atom move = 1 4.78022e-06 Iterations, force evaluations = 457 907 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.722 | 21.722 | 21.722 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064564 | 0.064564 | 0.064564 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04635 | | | 0.21 Nlocal: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12259 ave 12259 max 12259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97580 ave 97580 max 97580 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 195160 ave 195160 max 195160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195160 Ave neighs/atom = 77.6293 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 : 457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 16.16 | 16.16 | 16.16 Mbytes Step Temp E_pair E_mol TotEng Press Volume 457 0 -8428.4547 0 -8428.4547 -3323.3316 42119.03 1457 0 -8428.5654 0 -8428.5654 -998.99433 41990.25 Loop time of 49.9643 on 1 procs for 1000 steps with 2514 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 = -8428.45467872 -8428.56539053 -8428.56539058 Force two-norm initial, final = 99.3967 0.0368558 Force max component initial, final = 75.3975 0.032078 Final line search alpha, max atom move = 0.128737 0.00412962 Iterations, force evaluations = 1000 1999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.394 | 49.394 | 49.394 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11755 | 0.11755 | 0.11755 | 0.0 | 0.24 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4528 | | | 0.91 Nlocal: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10666 ave 10666 max 10666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98698 ave 98698 max 98698 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197396 ave 197396 max 197396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197396 Ave neighs/atom = 78.5187 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 = 21 42 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) = 15.03 | 15.03 | 15.03 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8428.5654 0 -8428.5654 -998.99433 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2514 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 | | 2.146e-06 | | |100.00 Nlocal: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10676 ave 10676 max 10676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98956 ave 98956 max 98956 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197912 ave 197912 max 197912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197912 Ave neighs/atom = 78.7239 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) = 15.03 | 15.03 | 15.03 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 -8428.5654 -8428.5654 72.040217 144.22446 4.041425 -998.99433 -998.99433 -1.2228116 -2995.287 -0.47318203 2.3992593 663.42551 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2514 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 | | 2.146e-06 | | |100.00 Nlocal: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10676 ave 10676 max 10676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98956 ave 98956 max 98956 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197912 ave 197912 max 197912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197912 Ave neighs/atom = 78.7239 Neighbor list builds = 0 Dangerous builds = 0 2514 -8428.56539058375 eV 2.39925934148696 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:11