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 -56.7002 0) to (34.7199 56.7002 7.01447) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.01522 4.04981 4.67631 Created 1181 atoms create_atoms CPU = 0.000559807 secs 1181 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.01522 4.04981 4.67631 Created 1181 atoms create_atoms CPU = 0.000447989 secs 1181 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 = 11 34 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 22 atoms, new total = 2340 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 = 11 34 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) = 17.14 | 17.14 | 17.14 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9835.9487 0 -9835.9487 18168.852 64 0 -10000.409 0 -10000.409 -2066.4795 Loop time of 9.01711 on 1 procs for 64 steps with 2340 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 = -9835.94868021 -10000.4000205 -10000.4093185 Force two-norm initial, final = 169.061 0.306855 Force max component initial, final = 31.4667 0.0782972 Final line search alpha, max atom move = 1 0.0782972 Iterations, force evaluations = 64 111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.992 | 8.992 | 8.992 | 0.0 | 99.72 Neigh | 0.013824 | 0.013824 | 0.013824 | 0.0 | 0.15 Comm | 0.0057197 | 0.0057197 | 0.0057197 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005597 | | | 0.06 Nlocal: 2340 ave 2340 max 2340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8583 ave 8583 max 8583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 130501 ave 130501 max 130501 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 261002 ave 261002 max 261002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 261002 Ave neighs/atom = 111.539 Neighbor list builds = 2 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 : 64 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 17.15 | 17.15 | 17.15 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64 0 -10000.409 0 -10000.409 -2066.4795 27617.677 66 0 -10000.472 0 -10000.472 1191.643 27565.096 Loop time of 0.303982 on 1 procs for 2 steps with 2340 atoms 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10000.4093185 -10000.4711828 -10000.4715637 Force two-norm initial, final = 91.7805 1.75993 Force max component initial, final = 72.6776 1.69075 Final line search alpha, max atom move = 0.00015195 0.00025691 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30318 | 0.30318 | 0.30318 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006199 | | | 0.20 Nlocal: 2340 ave 2340 max 2340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8538 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 130487 ave 130487 max 130487 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 260974 ave 260974 max 260974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 260974 Ave neighs/atom = 111.527 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 = 11 34 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) = 16.02 | 16.02 | 16.02 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10000.472 0 -10000.472 1191.643 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2340 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: 2340 ave 2340 max 2340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8559 ave 8559 max 8559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 130502 ave 130502 max 130502 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 261004 ave 261004 max 261004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 261004 Ave neighs/atom = 111.54 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) = 16.02 | 16.02 | 16.02 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 -10000.472 -10000.472 34.692267 113.40031 7.0066847 1191.643 1191.643 98.194056 3498.264 -21.529132 2.3414265 1412.4812 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2340 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 | | 1.192e-06 | | |100.00 Nlocal: 2340 ave 2340 max 2340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8559 ave 8559 max 8559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 130502 ave 130502 max 130502 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 261004 ave 261004 max 261004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 261004 Ave neighs/atom = 111.54 Neighbor list builds = 0 Dangerous builds = 0 2340 -10000.4715636663 eV 2.34142646127316 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:09