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 -56.4717 0) to (28.234 56.4717 3.615) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.09139 5.09139 3.615 Created 490 atoms create_atoms CPU = 0.000217915 secs 490 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.09139 5.09139 3.615 Created 490 atoms create_atoms CPU = 0.000109911 secs 490 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXep85C3/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 28 1 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 6 atoms, new total = 974 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 28 1 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) = 7.324 | 7.324 | 7.324 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3392.1935 0 -3392.1935 20264.982 93 0 -3441.1478 0 -3441.1478 -178.95503 Loop time of 1.06908 on 1 procs for 93 steps with 974 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3392.19349145 -3441.1448749 -3441.14779064 Force two-norm initial, final = 42.8888 0.185796 Force max component initial, final = 12.0715 0.0484879 Final line search alpha, max atom move = 1 0.0484879 Iterations, force evaluations = 93 159 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0517 | 1.0517 | 1.0517 | 0.0 | 98.37 Neigh | 0.0041721 | 0.0041721 | 0.0041721 | 0.0 | 0.39 Comm | 0.0089681 | 0.0089681 | 0.0089681 | 0.0 | 0.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004262 | | | 0.40 Nlocal: 974 ave 974 max 974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8771 ave 8771 max 8771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 96824 ave 96824 max 96824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 96824 Ave neighs/atom = 99.4086 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 : 93 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.324 | 7.324 | 7.324 Mbytes Step Temp E_pair E_mol TotEng Press Volume 93 0 -3441.1478 0 -3441.1478 -178.95503 11527.688 96 0 -3441.1591 0 -3441.1591 -98.143437 11526.966 Loop time of 0.0442801 on 1 procs for 3 steps with 974 atoms 90.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3441.14779064 -3441.15877505 -3441.15905845 Force two-norm initial, final = 11.8307 0.272993 Force max component initial, final = 11.0541 0.173564 Final line search alpha, max atom move = 0.000287057 4.98227e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043107 | 0.043107 | 0.043107 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00030923 | 0.00030923 | 0.00030923 | 0.0 | 0.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008638 | | | 1.95 Nlocal: 974 ave 974 max 974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8731 ave 8731 max 8731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97048 ave 97048 max 97048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97048 Ave neighs/atom = 99.6386 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 28 1 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) = 6.955 | 6.955 | 6.955 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3441.1591 0 -3441.1591 -98.143437 Loop time of 9.53674e-07 on 1 procs for 0 steps with 974 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: 974 ave 974 max 974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8731 ave 8731 max 8731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97052 ave 97052 max 97052 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 = 97052 Ave neighs/atom = 99.6427 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) = 6.955 | 6.955 | 6.955 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 -3441.1591 -3441.1591 28.191846 112.94341 3.6201834 -98.143437 -98.143437 -11.893881 -258.37753 -24.158899 2.3076138 156.92476 Loop time of 9.53674e-07 on 1 procs for 0 steps with 974 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: 974 ave 974 max 974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8731 ave 8731 max 8731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97052 ave 97052 max 97052 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 194104 ave 194104 max 194104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 194104 Ave neighs/atom = 199.285 Neighbor list builds = 0 Dangerous builds = 0 974 -3441.13304232705 eV 2.30761380259338 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01