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 = 4.047 4.047 4.047 Created orthogonal box = (0 -40.474 0) to (20.235 40.474 4.047) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6658 5.6658 4.047 Created 201 atoms create_atoms CPU = 0.000161886 secs 201 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6658 5.6658 4.047 Created 201 atoms create_atoms CPU = 5.4121e-05 secs 201 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 6 23 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 10 atoms, new total = 392 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 6 23 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) = 10.8 | 10.8 | 10.8 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1299.4018 0 -1299.4018 2344.2027 234 0 -1311.9921 0 -1311.9921 -10332.346 Loop time of 2.23366 on 1 procs for 234 steps with 392 atoms 100.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1299.4018363 -1311.99214839 -1311.99214839 Force two-norm initial, final = 15.3717 5.00233e-06 Force max component initial, final = 4.71236 1.03663e-06 Final line search alpha, max atom move = 1 1.03663e-06 Iterations, force evaluations = 234 459 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2216 | 2.2216 | 2.2216 | 0.0 | 99.46 Neigh | 0.00090599 | 0.00090599 | 0.00090599 | 0.0 | 0.04 Comm | 0.0068831 | 0.0068831 | 0.0068831 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004248 | | | 0.19 Nlocal: 392 ave 392 max 392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3137 ave 3137 max 3137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16575 ave 16575 max 16575 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 33150 ave 33150 max 33150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33150 Ave neighs/atom = 84.5663 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 : 234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.8 | 10.8 | 10.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 234 0 -1311.9921 0 -1311.9921 -10332.346 6628.9218 1234 0 -1312.2149 0 -1312.2149 -1991.1777 6555.41 Loop time of 10.0734 on 1 procs for 1000 steps with 392 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 = -1311.99214839 -1312.21489356 -1312.21489356 Force two-norm initial, final = 55.2871 0.00125131 Force max component initial, final = 42.3153 0.00048309 Final line search alpha, max atom move = 1 0.00048309 Iterations, force evaluations = 1000 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9534 | 9.9534 | 9.9534 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028953 | 0.028953 | 0.028953 | 0.0 | 0.29 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0911 | | | 0.90 Nlocal: 392 ave 392 max 392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3136 ave 3136 max 3136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16614 ave 16614 max 16614 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 33228 ave 33228 max 33228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33228 Ave neighs/atom = 84.7653 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 6 23 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) = 9.678 | 9.678 | 9.678 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1312.2149 0 -1312.2149 -1991.1777 Loop time of 1.90735e-06 on 1 procs for 0 steps with 392 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: 392 ave 392 max 392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3263 ave 3263 max 3263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16655 ave 16655 max 16655 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 33310 ave 33310 max 33310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33310 Ave neighs/atom = 84.9745 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) = 9.678 | 9.678 | 9.678 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 -1312.2149 -1312.2149 20.146763 80.948085 4.0196477 -1991.1777 -1991.1777 0.067509781 -5973.7179 0.11727164 2.4918077 245.72434 Loop time of 1.19209e-06 on 1 procs for 0 steps with 392 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 | | 1.192e-06 | | |100.00 Nlocal: 392 ave 392 max 392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3263 ave 3263 max 3263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16655 ave 16655 max 16655 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 33310 ave 33310 max 33310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33310 Ave neighs/atom = 84.9745 Neighbor list builds = 0 Dangerous builds = 0 392 -1312.2148935592 eV 2.49180766486639 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:12