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 -42.256 0) to (42.2519 42.256 4.047) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.03922 5.03922 4.047 Created 437 atoms create_atoms CPU = 0.000257015 secs 437 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.03922 5.03922 4.047 Created 437 atoms create_atoms CPU = 0.000115871 secs 437 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 = 12 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 17 atoms, new total = 857 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 = 12 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) = 11.76 | 11.76 | 11.76 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2847.9624 0 -2847.9624 1341.2426 279 0 -2867.2366 0 -2867.2366 -6383.0526 Loop time of 7.62397 on 1 procs for 279 steps with 857 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2847.96240054 -2867.23655681 -2867.23655681 Force two-norm initial, final = 20.6437 8.65878e-06 Force max component initial, final = 4.8661 3.2138e-06 Final line search alpha, max atom move = 1 3.2138e-06 Iterations, force evaluations = 279 550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5924 | 7.5924 | 7.5924 | 0.0 | 99.59 Neigh | 0.002794 | 0.002794 | 0.002794 | 0.0 | 0.04 Comm | 0.016896 | 0.016896 | 0.016896 | 0.0 | 0.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01191 | | | 0.16 Nlocal: 857 ave 857 max 857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5153 ave 5153 max 5153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36317 ave 36317 max 36317 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 72634 ave 72634 max 72634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72634 Ave neighs/atom = 84.7538 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 : 279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.76 | 11.76 | 11.76 Mbytes Step Temp E_pair E_mol TotEng Press Volume 279 0 -2867.2366 0 -2867.2366 -6383.0526 14450.989 1279 0 -2867.4256 0 -2867.4256 -1095.3582 14349.818 Loop time of 27.3798 on 1 procs for 1000 steps with 857 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 = -2867.23655681 -2867.42559782 -2867.42559791 Force two-norm initial, final = 75.404 0.0250153 Force max component initial, final = 55.9564 0.0162896 Final line search alpha, max atom move = 0.265674 0.00432772 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.123 | 27.123 | 27.123 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056422 | 0.056422 | 0.056422 | 0.0 | 0.21 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2005 | | | 0.73 Nlocal: 857 ave 857 max 857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5236 ave 5236 max 5236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36351 ave 36351 max 36351 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 72702 ave 72702 max 72702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72702 Ave neighs/atom = 84.8331 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 = 12 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) = 10.64 | 10.64 | 10.64 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2867.4256 0 -2867.4256 -1095.3582 Loop time of 9.53674e-07 on 1 procs for 0 steps with 857 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: 857 ave 857 max 857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5405 ave 5405 max 5405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36409 ave 36409 max 36409 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 72818 ave 72818 max 72818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72818 Ave neighs/atom = 84.9685 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) = 10.64 | 10.64 | 10.64 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 -2867.4256 -2867.4256 42.12485 84.511926 4.0307886 -1095.3582 -1095.3582 -1.8132848 -3283.0224 -1.2388219 2.4125453 914.56614 Loop time of 1.19209e-06 on 1 procs for 0 steps with 857 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: 857 ave 857 max 857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5405 ave 5405 max 5405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36409 ave 36409 max 36409 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 72818 ave 72818 max 72818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72818 Ave neighs/atom = 84.9685 Neighbor list builds = 0 Dangerous builds = 0 857 -2867.42559791409 eV 2.4125453041683 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:35