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 -79.7798 0) to (39.8879 79.7798 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.3458 5.3458 4.05 Created 778 atoms create_atoms CPU = 0.000355005 secs 778 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.3458 5.3458 4.05 Created 778 atoms create_atoms CPU = 0.000246048 secs 778 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 = 12 46 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 14 atoms, new total = 1542 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 = 12 46 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) = 13.55 | 13.55 | 13.55 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5125.3528 0 -5125.3528 6319.7663 450 0 -5166.7643 0 -5166.7643 -329.04858 Loop time of 13.7738 on 1 procs for 450 steps with 1542 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5125.35275355 -5166.7642666 -5166.7642666 Force two-norm initial, final = 62.8017 2.47827e-05 Force max component initial, final = 15.0041 5.59733e-06 Final line search alpha, max atom move = 1 5.59733e-06 Iterations, force evaluations = 450 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.694 | 13.694 | 13.694 | 0.0 | 99.42 Neigh | 0.0044301 | 0.0044301 | 0.0044301 | 0.0 | 0.03 Comm | 0.04522 | 0.04522 | 0.04522 | 0.0 | 0.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0306 | | | 0.22 Nlocal: 1542 ave 1542 max 1542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8593 ave 8593 max 8593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60624 ave 60624 max 60624 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121248 ave 121248 max 121248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121248 Ave neighs/atom = 78.6304 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 : 450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.57 | 13.57 | 13.57 Mbytes Step Temp E_pair E_mol TotEng Press Volume 450 0 -5166.7643 0 -5166.7643 -329.04858 25776.176 1450 0 -5166.7713 0 -5166.7713 395.84719 25751.835 Loop time of 30.8699 on 1 procs for 1000 steps with 1542 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 = -5166.7642666 -5166.77132944 -5166.77132944 Force two-norm initial, final = 18.7992 0.00649586 Force max component initial, final = 15.6494 0.00444201 Final line search alpha, max atom move = 0.247363 0.00109879 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.478 | 30.478 | 30.478 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083049 | 0.083049 | 0.083049 | 0.0 | 0.27 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3093 | | | 1.00 Nlocal: 1542 ave 1542 max 1542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7506 ave 7506 max 7506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60236 ave 60236 max 60236 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120472 ave 120472 max 120472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120472 Ave neighs/atom = 78.1271 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 = 12 46 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) = 12.44 | 12.44 | 12.44 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5166.7713 0 -5166.7713 395.84719 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1542 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: 1542 ave 1542 max 1542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7506 ave 7506 max 7506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60296 ave 60296 max 60296 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120592 ave 120592 max 120592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120592 Ave neighs/atom = 78.2049 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) = 12.44 | 12.44 | 12.44 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 -5166.7713 -5166.7713 39.882786 159.55955 4.0466895 395.84719 395.84719 -0.27632924 1187.9141 -0.096208111 2.5138818 667.19372 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1542 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: 1542 ave 1542 max 1542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7506 ave 7506 max 7506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60296 ave 60296 max 60296 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120592 ave 120592 max 120592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120592 Ave neighs/atom = 78.2049 Neighbor list builds = 0 Dangerous builds = 0 1542 -5166.77132944136 eV 2.51388175385822 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:44