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_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000 # For Simulator : LAMMPS 10 Aug 2015 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 4.047 4.047 4.047 Created orthogonal box = (0 -51.5139 0) to (12.141 51.5139 5.72332) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.745 5.72332 5.72332 Created 218 atoms create_atoms CPU = 0.000277996 secs 218 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.745 5.72332 5.72332 Created 218 atoms create_atoms CPU = 0.000135899 secs 218 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 4 30 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 4 atoms, new total = 432 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 4 30 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) = 11.1 | 11.1 | 11.1 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1424.7447 0 -1424.7447 14095.474 47 0 -1448.0431 0 -1448.0431 2782.449 Loop time of 0.640713 on 1 procs for 47 steps with 432 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 = -1424.74467504 -1448.04168329 -1448.04308998 Force two-norm initial, final = 30.4489 0.10837 Force max component initial, final = 8.01276 0.0138376 Final line search alpha, max atom move = 1 0.0138376 Iterations, force evaluations = 47 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63634 | 0.63634 | 0.63634 | 0.0 | 99.32 Neigh | 0.001374 | 0.001374 | 0.001374 | 0.0 | 0.21 Comm | 0.0017843 | 0.0017843 | 0.0017843 | 0.0 | 0.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001217 | | | 0.19 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3038 ave 3038 max 3038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18504 ave 18504 max 18504 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 37008 ave 37008 max 37008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37008 Ave neighs/atom = 85.6667 Neighbor list builds = 1 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 : 47 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.1 | 11.1 | 11.1 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47 0 -1448.0431 0 -1448.0431 2782.449 7159.0822 49 0 -1448.0517 0 -1448.0517 1097.7048 7174.3703 Loop time of 0.0327592 on 1 procs for 2 steps with 432 atoms 91.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1448.04308998 -1448.05127679 -1448.05174738 Force two-norm initial, final = 11.4848 1.12209 Force max component initial, final = 9.43642 1.11399 Final line search alpha, max atom move = 0.000437107 0.000486934 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032437 | 0.032437 | 0.032437 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002456 | | | 0.75 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3040 ave 3040 max 3040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18516 ave 18516 max 18516 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 37032 ave 37032 max 37032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37032 Ave neighs/atom = 85.7222 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 4 30 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) = 9.979 | 9.979 | 9.979 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1448.0517 0 -1448.0517 1097.7048 Loop time of 9.53674e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3027 ave 3027 max 3027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18510 ave 18510 max 18510 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 37020 ave 37020 max 37020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37020 Ave neighs/atom = 85.6944 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) = 9.979 | 9.979 | 9.979 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 -1448.0517 -1448.0517 12.149802 103.02788 5.7313881 1097.7048 1097.7048 -248.95619 3525.5303 16.540154 2.5401588 316.17118 Loop time of 1.90735e-06 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3027 ave 3027 max 3027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18510 ave 18510 max 18510 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 37020 ave 37020 max 37020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37020 Ave neighs/atom = 85.6944 Neighbor list builds = 0 Dangerous builds = 0 432 -1448.05174737673 eV 2.54015878152281 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00