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 -39.1058 0) to (13.0341 39.1058 3.615) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.0131 5.0131 3.615 Created 158 atoms create_atoms CPU = 0.000205994 secs 158 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.0131 5.0131 3.615 Created 158 atoms create_atoms CPU = 7.10487e-05 secs 158 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXSxJP26/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 = 4 19 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 = 310 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 = 4 19 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) = 7.049 | 7.049 | 7.049 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1074.3433 0 -1074.3433 22404.134 72 0 -1092.7365 0 -1092.7365 -2160.5412 Loop time of 0.280192 on 1 procs for 72 steps with 310 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 = -1074.34334234 -1092.73557038 -1092.736489 Force two-norm initial, final = 24.5346 0.109752 Force max component initial, final = 9.60612 0.0225109 Final line search alpha, max atom move = 1 0.0225109 Iterations, force evaluations = 72 125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27365 | 0.27365 | 0.27365 | 0.0 | 97.67 Neigh | 0.0015349 | 0.0015349 | 0.0015349 | 0.0 | 0.55 Comm | 0.0035205 | 0.0035205 | 0.0035205 | 0.0 | 1.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001482 | | | 0.53 Nlocal: 310 ave 310 max 310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4409 ave 4409 max 4409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30794 ave 30794 max 30794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30794 Ave neighs/atom = 99.3355 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 : 72 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.05 | 7.05 | 7.05 Mbytes Step Temp E_pair E_mol TotEng Press Volume 72 0 -1092.7365 0 -1092.7365 -2160.5412 3685.1853 75 0 -1092.7455 0 -1092.7455 -85.280581 3679.6248 Loop time of 0.013761 on 1 procs for 3 steps with 310 atoms 145.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1092.736489 -1092.74452492 -1092.74549002 Force two-norm initial, final = 9.62168 0.11673 Force max component initial, final = 8.98962 0.0232817 Final line search alpha, max atom move = 0.000326616 7.60418e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013214 | 0.013214 | 0.013214 | 0.0 | 96.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 1.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003886 | | | 2.82 Nlocal: 310 ave 310 max 310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4404 ave 4404 max 4404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30828 ave 30828 max 30828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30828 Ave neighs/atom = 99.4452 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 = 4 19 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) = 6.681 | 6.681 | 6.681 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1092.7455 0 -1092.7455 -85.280581 Loop time of 9.53674e-07 on 1 procs for 0 steps with 310 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: 310 ave 310 max 310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30828 ave 30828 max 30828 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 = 30828 Ave neighs/atom = 99.4452 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) = 6.681 | 6.681 | 6.681 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 -1092.7455 -1092.7455 13.004116 78.211617 3.6178572 -85.280581 -85.280581 5.1206962 -260.03405 -0.92838619 2.3010385 153.82801 Loop time of 1.90735e-06 on 1 procs for 0 steps with 310 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: 310 ave 310 max 310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30828 ave 30828 max 30828 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 61656 ave 61656 max 61656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61656 Ave neighs/atom = 198.89 Neighbor list builds = 0 Dangerous builds = 0 310 -1092.73720972955 eV 2.30103850969255 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00