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 -63.7834 0) to (39.0567 63.7834 9.92042) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.29947 6.1722 6.61361 Created 1494 atoms create_atoms CPU = 0.000813007 secs 1494 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.29947 6.1722 6.61361 Created 1494 atoms create_atoms CPU = 0.000646114 secs 1494 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXAE5flT/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 = 10 31 3 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 36 atoms, new total = 2952 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 = 10 31 3 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) = 8.672 | 8.672 | 8.672 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9873.4024 0 -9873.4024 -576.18756 21 0 -9899.2563 0 -9899.2563 -3623.1131 Loop time of 0.419683 on 1 procs for 21 steps with 2952 atoms 97.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9873.40237651 -9899.24725674 -9899.25633665 Force two-norm initial, final = 17.9827 0.221005 Force max component initial, final = 2.79536 0.0352214 Final line search alpha, max atom move = 1 0.0352214 Iterations, force evaluations = 21 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41529 | 0.41529 | 0.41529 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021832 | 0.0021832 | 0.0021832 | 0.0 | 0.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002209 | | | 0.53 Nlocal: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10070 ave 10070 max 10070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 205176 ave 205176 max 205176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205176 Ave neighs/atom = 69.5041 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 : 21 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.672 | 8.672 | 8.672 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21 0 -9899.2563 0 -9899.2563 -3623.1131 49426.954 24 0 -9899.4601 0 -9899.4601 -561.56783 49233.325 Loop time of 0.0669949 on 1 procs for 3 steps with 2952 atoms 89.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9899.25633665 -9899.45488429 -9899.46011365 Force two-norm initial, final = 146.137 8.94813 Force max component initial, final = 117.327 8.90906 Final line search alpha, max atom move = 4.92564e-05 0.000438829 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.065449 | 0.065449 | 0.065449 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00030637 | 0.00030637 | 0.00030637 | 0.0 | 0.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00124 | | | 1.85 Nlocal: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9980 ave 9980 max 9980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 205752 ave 205752 max 205752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205752 Ave neighs/atom = 69.6992 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 = 10 31 3 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) = 8.304 | 8.304 | 8.304 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9899.4601 0 -9899.4601 -561.56783 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2952 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: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10043 ave 10043 max 10043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 205872 ave 205872 max 205872 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 = 205872 Ave neighs/atom = 69.7398 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) = 8.304 | 8.304 | 8.304 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 -9899.4601 -9899.4601 39.001637 127.56686 9.8955166 -561.56783 -561.56783 289.51442 -1948.28 -25.937938 2.5980404 1349.2035 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2952 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: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10043 ave 10043 max 10043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 205872 ave 205872 max 205872 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 411744 ave 411744 max 411744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 411744 Ave neighs/atom = 139.48 Neighbor list builds = 0 Dangerous builds = 0 2952 -9899.46011191707 eV 2.598040401318 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00