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 -41.2755 0) to (20.6357 41.2755 4.047) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.76209 4.76209 4.047 Created 210 atoms create_atoms CPU = 0.000203133 secs 210 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.76209 4.76209 4.047 Created 210 atoms create_atoms CPU = 6.50883e-05 secs 210 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 24 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 = 410 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 24 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) = 10.84 | 10.84 | 10.84 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1365.3108 0 -1365.3108 594.82401 214 0 -1372.0203 0 -1372.0203 -5491.738 Loop time of 2.8599 on 1 procs for 214 steps with 410 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 = -1365.31083281 -1372.02029308 -1372.02029308 Force two-norm initial, final = 12.1541 7.00606e-06 Force max component initial, final = 3.56599 9.79358e-07 Final line search alpha, max atom move = 1 9.79358e-07 Iterations, force evaluations = 214 421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8465 | 2.8465 | 2.8465 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0081182 | 0.0081182 | 0.0081182 | 0.0 | 0.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005258 | | | 0.18 Nlocal: 410 ave 410 max 410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3211 ave 3211 max 3211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17448 ave 17448 max 17448 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 34896 ave 34896 max 34896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34896 Ave neighs/atom = 85.1122 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 : 214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.84 | 10.84 | 10.84 Mbytes Step Temp E_pair E_mol TotEng Press Volume 214 0 -1372.0203 0 -1372.0203 -5491.738 6894.0653 1214 0 -1372.0796 0 -1372.0796 -1375.6092 6856.5526 Loop time of 13.5226 on 1 procs for 1000 steps with 410 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 = -1372.02029308 -1372.07962046 -1372.07962046 Force two-norm initial, final = 28.5265 0.000491834 Force max component initial, final = 23.447 0.00022558 Final line search alpha, max atom move = 1 0.00022558 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.365 | 13.365 | 13.365 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035821 | 0.035821 | 0.035821 | 0.0 | 0.26 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1213 | | | 0.90 Nlocal: 410 ave 410 max 410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3246 ave 3246 max 3246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17480 ave 17480 max 17480 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 34960 ave 34960 max 34960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34960 Ave neighs/atom = 85.2683 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 24 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) = 9.714 | 9.714 | 9.714 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1372.0796 0 -1372.0796 -1375.6092 Loop time of 9.53674e-07 on 1 procs for 0 steps with 410 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: 410 ave 410 max 410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3246 ave 3246 max 3246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17504 ave 17504 max 17504 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 35008 ave 35008 max 35008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35008 Ave neighs/atom = 85.3854 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) = 9.714 | 9.714 | 9.714 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 -1372.0796 -1372.0796 20.607749 82.551013 4.0304437 -1375.6092 -1375.6092 -0.05263997 -4126.7378 -0.03717242 2.4371574 395.02403 Loop time of 9.53674e-07 on 1 procs for 0 steps with 410 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: 410 ave 410 max 410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3246 ave 3246 max 3246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17504 ave 17504 max 17504 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 35008 ave 35008 max 35008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35008 Ave neighs/atom = 85.3854 Neighbor list builds = 0 Dangerous builds = 0 410 -1372.07962045684 eV 2.43715735811808 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:16