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_LiyanageSeongGonHouze_2014_FeC__SM_652425777808_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 3.60413 3.60413 3.60413 Created orthogonal box = (0 -53.3398 0) to (43.5489 53.3398 8.82828) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.36904 5.11443 5.88552 Created 1755 atoms create_atoms CPU = 0.000692129 secs 1755 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.36904 5.11443 5.88552 Created 1755 atoms create_atoms CPU = 0.000540018 secs 1755 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 14 33 3 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 33 atoms, new total = 3477 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 14 33 3 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) = 18.02 | 18.02 | 18.02 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14163.609 0 -14163.609 33628.942 665 0 -14600.933 0 -14600.933 -7344.802 Loop time of 58.978 on 1 procs for 665 steps with 3477 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 = -14163.60854 -14600.9208227 -14600.9331392 Force two-norm initial, final = 290.076 0.498758 Force max component initial, final = 35.1498 0.148237 Final line search alpha, max atom move = 0.889638 0.131877 Iterations, force evaluations = 665 1307 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.723 | 58.723 | 58.723 | 0.0 | 99.57 Neigh | 0.091777 | 0.091777 | 0.091777 | 0.0 | 0.16 Comm | 0.075477 | 0.075477 | 0.075477 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0881 | | | 0.15 Nlocal: 3477 ave 3477 max 3477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9050 ave 9050 max 9050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166618 ave 166618 max 166618 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333236 ave 333236 max 333236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333236 Ave neighs/atom = 95.8401 Neighbor list builds = 8 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 : 665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 18.43 | 18.43 | 18.43 Mbytes Step Temp E_pair E_mol TotEng Press Volume 665 0 -14600.933 0 -14600.933 -7344.802 41014.206 680 0 -14607.072 0 -14607.072 -5988.2888 40968.48 Loop time of 0.820937 on 1 procs for 15 steps with 3477 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 = -14600.9331392 -14607.0690012 -14607.0716029 Force two-norm initial, final = 700.284 2.18119 Force max component initial, final = 521.085 0.719777 Final line search alpha, max atom move = 5.97609e-05 4.30145e-05 Iterations, force evaluations = 15 18 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81503 | 0.81503 | 0.81503 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010097 | 0.0010097 | 0.0010097 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004902 | | | 0.60 Nlocal: 3477 ave 3477 max 3477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9041 ave 9041 max 9041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 167389 ave 167389 max 167389 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334778 ave 334778 max 334778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334778 Ave neighs/atom = 96.2836 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 14 33 3 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) = 17.33 | 17.33 | 17.33 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14607.072 0 -14607.072 -5988.2888 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3477 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: 3477 ave 3477 max 3477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9002 ave 9002 max 9002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168294 ave 168294 max 168294 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336588 ave 336588 max 336588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336588 Ave neighs/atom = 96.8041 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) = 17.33 | 17.33 | 17.33 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 -14607.072 -14607.072 42.999755 106.67968 8.9310433 -5988.2888 -5988.2888 27.793779 -17970.249 -22.411037 2.2713759 9801.2522 Loop time of 1.90735e-06 on 1 procs for 0 steps with 3477 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: 3477 ave 3477 max 3477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9002 ave 9002 max 9002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168294 ave 168294 max 168294 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336588 ave 336588 max 336588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336588 Ave neighs/atom = 96.8041 Neighbor list builds = 0 Dangerous builds = 0 3477 -14607.0716029007 eV 2.27137593126903 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:00