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 = 2.86365 2.86365 2.86365 Created orthogonal box = (0 -30.9779 0) to (10.325 30.9779 2.86365) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.97116 3.97116 2.86365 Created 79 atoms create_atoms CPU = 0.000136852 secs 79 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.97116 3.97116 2.86365 Created 79 atoms create_atoms CPU = 2.28882e-05 secs 79 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 = 4 19 1 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 4 atoms, new total = 154 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 = 4 19 1 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) = 10.3 | 10.3 | 10.3 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -652.08266 0 -652.08266 2660.1017 18 0 -656.48947 0 -656.48947 -12320.299 Loop time of 0.146053 on 1 procs for 18 steps with 154 atoms 95.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -652.082657871 -656.488842547 -656.489467188 Force two-norm initial, final = 11.5776 0.0759897 Force max component initial, final = 4.7934 0.0202762 Final line search alpha, max atom move = 1 0.0202762 Iterations, force evaluations = 18 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14536 | 0.14536 | 0.14536 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00045061 | 0.00045061 | 0.00045061 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002415 | | | 0.17 Nlocal: 154 ave 154 max 154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2456 ave 2456 max 2456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8528 ave 8528 max 8528 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17056 ave 17056 max 17056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17056 Ave neighs/atom = 110.753 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 : 18 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.3 | 10.3 | 10.3 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18 0 -656.48947 0 -656.48947 -12320.299 1831.8615 29 0 -656.60593 0 -656.60593 993.07128 1817.2233 Loop time of 0.066535 on 1 procs for 11 steps with 154 atoms 90.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -656.489467188 -656.605727999 -656.605932292 Force two-norm initial, final = 25.1283 0.206118 Force max component initial, final = 23.9263 0.0873539 Final line search alpha, max atom move = 0.00167987 0.000146743 Iterations, force evaluations = 11 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.065837 | 0.065837 | 0.065837 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005243 | | | 0.79 Nlocal: 154 ave 154 max 154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2456 ave 2456 max 2456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8555 ave 8555 max 8555 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17110 ave 17110 max 17110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17110 Ave neighs/atom = 111.104 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 = 4 19 1 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) = 9.179 | 9.179 | 9.179 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -656.60593 0 -656.60593 993.07128 Loop time of 9.53674e-07 on 1 procs for 0 steps with 154 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: 154 ave 154 max 154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2456 ave 2456 max 2456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8566 ave 8566 max 8566 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17132 ave 17132 max 17132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17132 Ave neighs/atom = 111.247 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) = 9.179 | 9.179 | 9.179 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 -656.60593 -656.60593 10.350387 61.955857 2.8338009 993.07128 993.07128 43.709518 2859.2903 76.213976 2.3185364 137.33583 Loop time of 2.14577e-06 on 1 procs for 0 steps with 154 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: 154 ave 154 max 154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2456 ave 2456 max 2456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8566 ave 8566 max 8566 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17132 ave 17132 max 17132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17132 Ave neighs/atom = 111.247 Neighbor list builds = 0 Dangerous builds = 0 154 -656.605932292172 eV 2.31853641402223 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00