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_ADP_ApostolMishin_2011_AlCu__SM_667696763561_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 4.04999 4.04999 4.04999 Created orthogonal box = (0 -65.8087 0) to (23.2654 65.8087 5.72756) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.34512 6.97928 5.72756 Created 530 atoms create_atoms CPU = 0.000591993 secs 530 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.34512 6.97928 5.72756 Created 530 atoms create_atoms CPU = 0.000442028 secs 530 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXEpfQea/AlCu.adp with DATE: 2011-06-20 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 6 32 2 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Deleted 12 atoms, new total = 1048 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 6 32 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 7.348 | 7.348 | 7.348 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3506.1354 0 -3506.1354 -46.43429 50 0 -3515.7532 0 -3515.7532 -4127.8096 Loop time of 0.315408 on 1 procs for 50 steps with 1048 atoms 98.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3506.13536979 -3515.75008504 -3515.75323897 Force two-norm initial, final = 10.9477 0.14571 Force max component initial, final = 3.9563 0.0396161 Final line search alpha, max atom move = 1 0.0396161 Iterations, force evaluations = 50 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30753 | 0.30753 | 0.30753 | 0.0 | 97.50 Neigh | 0.002075 | 0.002075 | 0.002075 | 0.0 | 0.66 Comm | 0.0034821 | 0.0034821 | 0.0034821 | 0.0 | 1.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00232 | | | 0.74 Nlocal: 1048 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7032 ave 7032 max 7032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73152 ave 73152 max 73152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73152 Ave neighs/atom = 69.8015 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 : 50 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.349 | 7.349 | 7.349 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50 0 -3515.7532 0 -3515.7532 -4127.8096 17538.562 54 0 -3515.851 0 -3515.851 -668.40793 17460.992 Loop time of 0.0233009 on 1 procs for 4 steps with 1048 atoms 128.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3515.75323897 -3515.85041795 -3515.85096632 Force two-norm initial, final = 60.9461 0.150364 Force max component initial, final = 46.8616 0.0393761 Final line search alpha, max atom move = 0.000455198 1.79239e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022375 | 0.022375 | 0.022375 | 0.0 | 96.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00025153 | 0.00025153 | 0.00025153 | 0.0 | 1.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006745 | | | 2.89 Nlocal: 1048 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7016 ave 7016 max 7016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73170 ave 73170 max 73170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73170 Ave neighs/atom = 69.8187 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 6 32 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional, copy from (1) 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) = 6.98 | 6.98 | 6.98 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3515.851 0 -3515.851 -668.40793 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1048 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: 1048 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7032 ave 7032 max 7032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73190 ave 73190 max 73190 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73190 Ave neighs/atom = 69.8378 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) = 6.98 | 6.98 | 6.98 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 -3515.851 -3515.851 23.198881 131.61735 5.7185872 -668.40793 -668.40793 0.13378815 -2004.4801 -0.87745575 2.6596975 475.47083 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1048 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: 1048 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7032 ave 7032 max 7032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73190 ave 73190 max 73190 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 146380 ave 146380 max 146380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146380 Ave neighs/atom = 139.676 Neighbor list builds = 0 Dangerous builds = 0 1048 -3515.85096570383 eV 2.65969754513617 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00