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 -56.7615 0) to (34.757 56.7615 8.82828) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.60596 5.4927 5.88552 Created 1491 atoms create_atoms CPU = 0.000734806 secs 1491 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.60596 5.4927 5.88552 Created 1491 atoms create_atoms CPU = 0.00058794 secs 1491 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 = 11 35 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 48 atoms, new total = 2934 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 = 11 35 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) = 16.75 | 16.75 | 16.75 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12114.292 0 -12114.292 1082.6413 268 0 -12334.461 0 -12334.461 -21441.916 Loop time of 18.9833 on 1 procs for 268 steps with 2934 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 = -12114.2921404 -12334.4499989 -12334.4611751 Force two-norm initial, final = 70.5828 0.362818 Force max component initial, final = 14.6481 0.0620523 Final line search alpha, max atom move = 1 0.0620523 Iterations, force evaluations = 268 502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.89 | 18.89 | 18.89 | 0.0 | 99.51 Neigh | 0.036099 | 0.036099 | 0.036099 | 0.0 | 0.19 Comm | 0.026784 | 0.026784 | 0.026784 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03079 | | | 0.16 Nlocal: 2934 ave 2934 max 2934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8196 ave 8196 max 8196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137404 ave 137404 max 137404 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274808 ave 274808 max 274808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274808 Ave neighs/atom = 93.6633 Neighbor list builds = 4 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 : 268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 17.03 | 17.03 | 17.03 Mbytes Step Temp E_pair E_mol TotEng Press Volume 268 0 -12334.461 0 -12334.461 -21441.916 34833.841 282 0 -12339.222 0 -12339.222 -5388.2337 34493.448 Loop time of 0.666173 on 1 procs for 14 steps with 2934 atoms 100.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12334.4611751 -12339.222153 -12339.2223999 Force two-norm initial, final = 744.855 2.76508 Force max component initial, final = 739.491 1.54374 Final line search alpha, max atom move = 0.000284149 0.000438651 Iterations, force evaluations = 14 15 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66127 | 0.66127 | 0.66127 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00084233 | 0.00084233 | 0.00084233 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004065 | | | 0.61 Nlocal: 2934 ave 2934 max 2934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8155 ave 8155 max 8155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137505 ave 137505 max 137505 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275010 ave 275010 max 275010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275010 Ave neighs/atom = 93.7321 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 = 11 35 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) = 15.95 | 15.95 | 15.95 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12339.222 0 -12339.222 -5388.2337 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2934 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: 2934 ave 2934 max 2934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139378 ave 139378 max 139378 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278756 ave 278756 max 278756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278756 Ave neighs/atom = 95.0089 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) = 15.95 | 15.95 | 15.95 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 -12339.222 -12339.222 34.307474 113.52296 8.8565416 -5388.2337 -5388.2337 -51.517187 -16041.25 -71.93417 2.3502608 9634.0127 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2934 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: 2934 ave 2934 max 2934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139378 ave 139378 max 139378 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278756 ave 278756 max 278756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278756 Ave neighs/atom = 95.0089 Neighbor list builds = 0 Dangerous builds = 0 2934 -12339.2223999465 eV 2.35026080765362 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:19