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 -58.677 0) to (20.7442 58.677 5.10686) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6575 6.22294 5.10686 Created 530 atoms create_atoms CPU = 0.000624895 secs 530 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6575 6.22294 5.10686 Created 530 atoms create_atoms CPU = 0.000432014 secs 530 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 = 7 35 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 = 1046 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 = 7 35 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) = 13.42 | 13.42 | 13.42 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4401.4701 0 -4401.4701 2545.2001 546 0 -4462.3165 0 -4462.3165 -13320.506 Loop time of 30.6211 on 1 procs for 546 steps with 1046 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 = -4401.47014881 -4462.31234188 -4462.31650508 Force two-norm initial, final = 36.2782 0.22911 Force max component initial, final = 14.5144 0.054626 Final line search alpha, max atom move = 0.937993 0.0512388 Iterations, force evaluations = 546 979 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.477 | 30.477 | 30.477 | 0.0 | 99.53 Neigh | 0.070728 | 0.070728 | 0.070728 | 0.0 | 0.23 Comm | 0.045106 | 0.045106 | 0.045106 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02861 | | | 0.09 Nlocal: 1046 ave 1046 max 1046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6112 ave 6112 max 6112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 58567 ave 58567 max 58567 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117134 ave 117134 max 117134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117134 Ave neighs/atom = 111.983 Neighbor list builds = 21 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 : 546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.42 | 13.42 | 13.42 Mbytes Step Temp E_pair E_mol TotEng Press Volume 546 0 -4462.3165 0 -4462.3165 -13320.506 12432.22 574 0 -4471.1946 0 -4471.1946 2836.8559 12293.447 Loop time of 1.08984 on 1 procs for 28 steps with 1046 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 = -4462.31650508 -4471.1933006 -4471.19463453 Force two-norm initial, final = 553.027 0.928868 Force max component initial, final = 519.275 0.312088 Final line search alpha, max atom move = 0.000180266 5.6259e-05 Iterations, force evaluations = 28 29 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0848 | 1.0848 | 1.0848 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011084 | 0.0011084 | 0.0011084 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00394 | | | 0.36 Nlocal: 1046 ave 1046 max 1046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 58539 ave 58539 max 58539 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117078 ave 117078 max 117078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117078 Ave neighs/atom = 111.929 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 = 7 35 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) = 12.29 | 12.29 | 12.29 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4471.1946 0 -4471.1946 2836.8559 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1046 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: 1046 ave 1046 max 1046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6244 ave 6244 max 6244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 58690 ave 58690 max 58690 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117380 ave 117380 max 117380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117380 Ave neighs/atom = 112.218 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) = 12.29 | 12.29 | 12.29 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 -4471.1946 -4471.1946 21.082654 117.35403 4.9687868 2836.8559 2836.8559 -41.337422 8586.4635 -34.558415 2.2687032 2748.7496 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1046 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: 1046 ave 1046 max 1046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6244 ave 6244 max 6244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 58690 ave 58690 max 58690 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117380 ave 117380 max 117380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117380 Ave neighs/atom = 112.218 Neighbor list builds = 0 Dangerous builds = 0 1046 -4471.19463453412 eV 2.26870324324186 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:31