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 = 3.615 3.615 3.615 Created orthogonal box = (0 -46.8594 0) to (27.0522 46.8594 6.26136) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.79689 5.57806 6.26136 Created 676 atoms create_atoms CPU = 0.00046587 secs 676 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.79689 5.57806 6.26136 Created 676 atoms create_atoms CPU = 0.000313044 secs 676 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXVP7GbU/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 = 7 23 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 20 atoms, new total = 1332 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 = 7 23 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) = 7.871 | 7.871 | 7.871 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4666.0806 0 -4666.0806 5060.5902 59 0 -4696.628 0 -4696.628 -6246.7098 Loop time of 1.0674 on 1 procs for 59 steps with 1332 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4666.08062801 -4696.62380176 -4696.62802278 Force two-norm initial, final = 48.1975 0.208465 Force max component initial, final = 9.15343 0.0310034 Final line search alpha, max atom move = 1 0.0310034 Iterations, force evaluations = 59 114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0574 | 1.0574 | 1.0574 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0062563 | 0.0062563 | 0.0062563 | 0.0 | 0.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003731 | | | 0.35 Nlocal: 1332 ave 1332 max 1332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7987 ave 7987 max 7987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 132076 ave 132076 max 132076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132076 Ave neighs/atom = 99.1562 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 : 59 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.871 | 7.871 | 7.871 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59 0 -4696.628 0 -4696.628 -6246.7098 15874.401 62 0 -4696.7041 0 -4696.7041 -2151.1482 15827.204 Loop time of 0.0600519 on 1 procs for 3 steps with 1332 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 = -4696.62802278 -4696.70345127 -4696.7041113 Force two-norm initial, final = 68.1978 0.222591 Force max component initial, final = 56.7655 0.0360542 Final line search alpha, max atom move = 0.00027984 1.00894e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058883 | 0.058883 | 0.058883 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 0.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008864 | | | 1.48 Nlocal: 1332 ave 1332 max 1332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7622 ave 7622 max 7622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 132276 ave 132276 max 132276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132276 Ave neighs/atom = 99.3063 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 = 7 23 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) = 7.5 | 7.5 | 7.5 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4696.7041 0 -4696.7041 -2151.1482 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1332 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: 1332 ave 1332 max 1332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7700 ave 7700 max 7700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 132324 ave 132324 max 132324 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 = 132324 Ave neighs/atom = 99.3423 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) = 7.5 | 7.5 | 7.5 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 -4696.7041 -4696.7041 27.027993 93.718717 6.2483315 -2151.1482 -2151.1482 -1.9204709 -6452.5757 1.0515834 2.3555103 722.20683 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1332 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: 1332 ave 1332 max 1332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7700 ave 7700 max 7700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 132324 ave 132324 max 132324 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264648 ave 264648 max 264648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264648 Ave neighs/atom = 198.685 Neighbor list builds = 0 Dangerous builds = 0 1332 -4696.66853278002 eV 2.3555102932041 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01