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 -76.4192 0) to (38.2076 76.4192 4.04999) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.58088 5.58088 4.04999 Created 714 atoms create_atoms CPU = 0.000381947 secs 714 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.58088 5.58088 4.04999 Created 714 atoms create_atoms CPU = 0.000227213 secs 714 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXlwILCD/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 37 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 12 atoms, new total = 1416 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 37 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) = 7.835 | 7.835 | 7.835 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4732.4127 0 -4732.4127 839.64419 70 0 -4748.7789 0 -4748.7789 -1844.761 Loop time of 0.682753 on 1 procs for 70 steps with 1416 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4732.41272967 -4748.77481948 -4748.77892741 Force two-norm initial, final = 14.6858 0.173766 Force max component initial, final = 3.56976 0.0333557 Final line search alpha, max atom move = 1 0.0333557 Iterations, force evaluations = 70 123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6683 | 0.6683 | 0.6683 | 0.0 | 97.88 Neigh | 0.0026479 | 0.0026479 | 0.0026479 | 0.0 | 0.39 Comm | 0.007339 | 0.007339 | 0.007339 | 0.0 | 1.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004464 | | | 0.65 Nlocal: 1416 ave 1416 max 1416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9824 ave 9824 max 9824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98816 ave 98816 max 98816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98816 Ave neighs/atom = 69.7853 Neighbor list builds = 1 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 : 70 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.835 | 7.835 | 7.835 Mbytes Step Temp E_pair E_mol TotEng Press Volume 70 0 -4748.7789 0 -4748.7789 -1844.761 23650.283 72 0 -4748.8275 0 -4748.8275 293.07809 23585.845 Loop time of 0.0177681 on 1 procs for 2 steps with 1416 atoms 112.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4748.77892741 -4748.82287409 -4748.82750108 Force two-norm initial, final = 50.2343 1.21109 Force max component initial, final = 37.5504 0.943148 Final line search alpha, max atom move = 8.16748e-05 7.70315e-05 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017137 | 0.017137 | 0.017137 | 0.0 | 96.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000457 | | | 2.57 Nlocal: 1416 ave 1416 max 1416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9824 ave 9824 max 9824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98744 ave 98744 max 98744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98744 Ave neighs/atom = 69.7345 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 37 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) = 7.467 | 7.467 | 7.467 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4748.8275 0 -4748.8275 293.07809 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1416 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: 1416 ave 1416 max 1416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9829 ave 9829 max 9829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98756 ave 98756 max 98756 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 = 98756 Ave neighs/atom = 69.7429 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) = 7.467 | 7.467 | 7.467 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 -4748.8275 -4748.8275 38.151312 152.83839 4.044916 293.07809 293.07809 -50.178787 865.42571 63.98733 2.5706005 610.93033 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1416 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: 1416 ave 1416 max 1416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9829 ave 9829 max 9829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98756 ave 98756 max 98756 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197512 ave 197512 max 197512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197512 Ave neighs/atom = 139.486 Neighbor list builds = 0 Dangerous builds = 0 1416 -4748.82750024594 eV 2.57060049208104 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00