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 -77.485 0) to (44.7337 77.485 7.0148) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.60005 5.92751 7.0148 Created 1465 atoms create_atoms CPU = 0.000905991 secs 1465 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.60005 5.92751 7.0148 Created 1465 atoms create_atoms CPU = 0.000794888 secs 1465 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXF34GRt/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 = 11 38 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 26 atoms, new total = 2904 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 = 11 38 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) = 8.742 | 8.742 | 8.742 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9715.2238 0 -9715.2238 -1010.0536 49 0 -9737.7369 0 -9737.7369 -3920.3137 Loop time of 0.981356 on 1 procs for 49 steps with 2904 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 = -9715.22383869 -9737.72835767 -9737.73687985 Force two-norm initial, final = 17.3571 0.229062 Force max component initial, final = 2.70487 0.0660655 Final line search alpha, max atom move = 1 0.0660655 Iterations, force evaluations = 49 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96069 | 0.96069 | 0.96069 | 0.0 | 97.89 Neigh | 0.008008 | 0.008008 | 0.008008 | 0.0 | 0.82 Comm | 0.0073137 | 0.0073137 | 0.0073137 | 0.0 | 0.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005347 | | | 0.54 Nlocal: 2904 ave 2904 max 2904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11734 ave 11734 max 11734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 202629 ave 202629 max 202629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202629 Ave neighs/atom = 69.7758 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 : 49 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.742 | 8.742 | 8.742 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49 0 -9737.7369 0 -9737.7369 -3920.3137 48629.199 52 0 -9737.9554 0 -9737.9554 -764.76894 48433.493 Loop time of 0.0559568 on 1 procs for 3 steps with 2904 atoms 107.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9737.73687985 -9737.95531556 -9737.95541181 Force two-norm initial, final = 153.198 0.324308 Force max component initial, final = 109.699 0.177171 Final line search alpha, max atom move = 0.000399324 7.07485e-05 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054471 | 0.054471 | 0.054471 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0003202 | 0.0003202 | 0.0003202 | 0.0 | 0.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001166 | | | 2.08 Nlocal: 2904 ave 2904 max 2904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11734 ave 11734 max 11734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 202607 ave 202607 max 202607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202607 Ave neighs/atom = 69.7683 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 = 11 38 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) = 8.374 | 8.374 | 8.374 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9737.9554 0 -9737.9554 -764.76894 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2904 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: 2904 ave 2904 max 2904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11734 ave 11734 max 11734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 202655 ave 202655 max 202655 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 = 202655 Ave neighs/atom = 69.7848 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) = 8.374 | 8.374 | 8.374 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 -9737.9554 -9737.9554 44.645006 154.97002 7.0004383 -764.76894 -764.76894 5.8491863 -2295.9725 -4.1835258 2.5946393 1170.5389 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2904 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: 2904 ave 2904 max 2904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11734 ave 11734 max 11734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 202655 ave 202655 max 202655 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405310 ave 405310 max 405310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405310 Ave neighs/atom = 139.57 Neighbor list builds = 0 Dangerous builds = 0 2904 -9737.95541010475 eV 2.59463929328262 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01