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_TersoffZBL_HenrikssonBjorkasNordlund_2013_FeC__SM_473463498269_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 2.88865 2.88865 2.88865 Created orthogonal box = (0 -33.69 0) to (11.9102 33.69 4.08516) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9042 4.95399 4.08516 Created 138 atoms create_atoms CPU = 0.000179052 secs 138 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9042 4.95399 4.08516 Created 138 atoms create_atoms CPU = 7.39098e-05 secs 138 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 5 26 2 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional, copy from (2) attributes: full, newton on pair build: copy stencil: none bin: none (2) pair tersoff/zbl, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 270 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 5 26 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair tersoff/zbl, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 4.281 | 4.281 | 4.281 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1089.978 0 -1089.978 28411.226 65 0 -1120.7748 0 -1120.7748 -4710.551 Loop time of 0.775664 on 1 procs for 65 steps with 270 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1089.97803022 -1120.77415313 -1120.77480658 Force two-norm initial, final = 65.8885 0.104909 Force max component initial, final = 16.7706 0.0361704 Final line search alpha, max atom move = 1 0.0361704 Iterations, force evaluations = 65 123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77312 | 0.77312 | 0.77312 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014982 | 0.0014982 | 0.0014982 | 0.0 | 0.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001042 | | | 0.13 Nlocal: 270 ave 270 max 270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1803 ave 1803 max 1803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 15424 ave 15424 max 15424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15424 Ave neighs/atom = 57.1259 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 : 65 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.283 | 4.283 | 4.283 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65 0 -1120.7748 0 -1120.7748 -4710.551 3278.3776 69 0 -1120.8002 0 -1120.8002 360.74673 3269.1108 Loop time of 0.054117 on 1 procs for 4 steps with 270 atoms 110.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1120.77480658 -1120.80012143 -1120.80022109 Force two-norm initial, final = 19.5454 0.158814 Force max component initial, final = 18.3573 0.0360629 Final line search alpha, max atom move = 0.000779274 2.81029e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053686 | 0.053686 | 0.053686 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00011253 | 0.00011253 | 0.00011253 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003188 | | | 0.59 Nlocal: 270 ave 270 max 270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2086 ave 2086 max 2086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 15476 ave 15476 max 15476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15476 Ave neighs/atom = 57.3185 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 5 26 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair tersoff/zbl, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) compute centro/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (3) compute pair/local, occasional, half/full from (1) attributes: half, newton on pair build: halffull/newton 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) = 3.915 | 3.915 | 3.915 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1120.8002 0 -1120.8002 360.74673 Loop time of 2.14577e-06 on 1 procs for 0 steps with 270 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 | | 2.146e-06 | | |100.00 Nlocal: 270 ave 270 max 270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2086 ave 2086 max 2086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15480 Ave neighs/atom = 57.3333 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) = 3.915 | 3.915 | 3.915 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 -1120.8002 -1120.8002 11.908914 67.379994 4.0740514 360.74673 360.74673 -12.080542 1098.0857 -3.7649983 2.2913478 194.4529 Loop time of 1.90735e-06 on 1 procs for 0 steps with 270 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: 270 ave 270 max 270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2086 ave 2086 max 2086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7740 ave 7740 max 7740 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15480 Ave neighs/atom = 57.3333 Neighbor list builds = 0 Dangerous builds = 0 270 -1120.80022109091 eV 2.29134783007704 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00