LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_MEAM_KimJungLee_2009_FeTiC__SM_531038274471_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 3.6111 3.6111 3.6111 Created orthogonal box = (0 -41.8051 0) to (29.5581 41.8051 5.10686) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.73516 6.23903 5.10686 Created 538 atoms create_atoms CPU = 0.000322104 secs 538 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.73516 6.23903 5.10686 Created 538 atoms create_atoms CPU = 0.000216007 secs 538 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 25 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 12 atoms, new total = 1064 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 25 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) = 13.33 | 13.33 | 13.33 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4474.0588 0 -4474.0588 5954.1041 362 0 -4526.6174 0 -4526.6174 -6091.0398 Loop time of 19.3306 on 1 procs for 362 steps with 1064 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 = -4474.05880128 -4526.6128522 -4526.6173589 Force two-norm initial, final = 38.3968 0.214712 Force max component initial, final = 10.5124 0.0437329 Final line search alpha, max atom move = 1 0.0437329 Iterations, force evaluations = 362 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.249 | 19.249 | 19.249 | 0.0 | 99.58 Neigh | 0.031464 | 0.031464 | 0.031464 | 0.0 | 0.16 Comm | 0.029175 | 0.029175 | 0.029175 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02076 | | | 0.11 Nlocal: 1064 ave 1064 max 1064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5622 ave 5622 max 5622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59435 ave 59435 max 59435 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118870 ave 118870 max 118870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118870 Ave neighs/atom = 111.72 Neighbor list builds = 9 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 : 362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.33 | 13.33 | 13.33 Mbytes Step Temp E_pair E_mol TotEng Press Volume 362 0 -4526.6174 0 -4526.6174 -6091.0398 12620.9 392 0 -4538.9092 0 -4538.9092 -1849.6729 12560.456 Loop time of 1.25175 on 1 procs for 30 steps with 1064 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 = -4526.6173589 -4538.90684706 -4538.90922032 Force two-norm initial, final = 631.037 1.36807 Force max component initial, final = 502.103 0.309102 Final line search alpha, max atom move = 0.000138265 4.27381e-05 Iterations, force evaluations = 30 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2459 | 1.2459 | 1.2459 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011766 | 0.0011766 | 0.0011766 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00464 | | | 0.37 Nlocal: 1064 ave 1064 max 1064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5621 ave 5621 max 5621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59472 ave 59472 max 59472 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118944 ave 118944 max 118944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118944 Ave neighs/atom = 111.789 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 25 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) = 12.2 | 12.2 | 12.2 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4538.9092 0 -4538.9092 -1849.6729 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1064 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: 1064 ave 1064 max 1064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5640 ave 5640 max 5640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59437 ave 59437 max 59437 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118874 ave 118874 max 118874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118874 Ave neighs/atom = 111.724 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.2 | 12.2 | 12.2 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 -4538.9092 -4538.9092 30.291484 83.610197 4.9593596 -1849.6729 -1849.6729 -40.406408 -5497.3924 -11.219952 2.3975871 2343.4844 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1064 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: 1064 ave 1064 max 1064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5640 ave 5640 max 5640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59437 ave 59437 max 59437 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118874 ave 118874 max 118874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118874 Ave neighs/atom = 111.724 Neighbor list builds = 0 Dangerous builds = 0 1064 -4538.90922032307 eV 2.39758711871625 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:20