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 -66.429 0) to (66.4249 66.429 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.67945 5.67945 4.05 Created 1078 atoms create_atoms CPU = 0.000320911 secs 1078 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.67945 5.67945 4.05 Created 1078 atoms create_atoms CPU = 0.000196934 secs 1078 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 = 19 38 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 28 atoms, new total = 2128 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 = 19 38 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) = 14.61 | 14.61 | 14.61 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7077.8925 0 -7077.8925 4428.0867 418 0 -7125.576 0 -7125.576 -2925.9996 Loop time of 17.8898 on 1 procs for 418 steps with 2128 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 = -7077.89246788 -7125.57595553 -7125.57595553 Force two-norm initial, final = 63.4745 3.58652e-05 Force max component initial, final = 16.4107 5.38834e-06 Final line search alpha, max atom move = 1 5.38834e-06 Iterations, force evaluations = 418 829 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.795 | 17.795 | 17.795 | 0.0 | 99.47 Neigh | 0.006408 | 0.006408 | 0.006408 | 0.0 | 0.04 Comm | 0.052017 | 0.052017 | 0.052017 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03656 | | | 0.20 Nlocal: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10661 ave 10661 max 10661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83542 ave 83542 max 83542 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 167084 ave 167084 max 167084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167084 Ave neighs/atom = 78.5169 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 : 418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.64 | 14.64 | 14.64 Mbytes Step Temp E_pair E_mol TotEng Press Volume 418 0 -7125.576 0 -7125.576 -2925.9996 35741.557 1418 0 -7125.6358 0 -7125.6358 -1085.5213 35653.918 Loop time of 43.1037 on 1 procs for 1000 steps with 2128 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 = -7125.57595553 -7125.63584058 -7125.63584063 Force two-norm initial, final = 66.6332 0.0319406 Force max component initial, final = 50.9952 0.0303794 Final line search alpha, max atom move = 0.136633 0.00415082 Iterations, force evaluations = 1000 1999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.567 | 42.567 | 42.567 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11409 | 0.11409 | 0.11409 | 0.0 | 0.26 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4231 | | | 0.98 Nlocal: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10644 ave 10644 max 10644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83566 ave 83566 max 83566 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 167132 ave 167132 max 167132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167132 Ave neighs/atom = 78.5395 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 = 19 38 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) = 13.52 | 13.52 | 13.52 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7125.6358 0 -7125.6358 -1085.5213 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2128 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: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10644 ave 10644 max 10644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83890 ave 83890 max 83890 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 167780 ave 167780 max 167780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167780 Ave neighs/atom = 78.844 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) = 13.52 | 13.52 | 13.52 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 -7125.6358 -7125.6358 66.37863 132.85794 4.0428856 -1085.5213 -1085.5213 -1.3642053 -3254.9393 -0.26039393 2.4722913 811.63028 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2128 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: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10644 ave 10644 max 10644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83890 ave 83890 max 83890 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 167780 ave 167780 max 167780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167780 Ave neighs/atom = 78.844 Neighbor list builds = 0 Dangerous builds = 0 2128 -7125.63584062694 eV 2.47229125320966 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:01