LAMMPS (8 Feb 2012) # Input file for calculating properties of single crystal aluminum # ------------------------ INITIALIZATION ---------------------------- units metal dimension 3 boundary p p p atom_style atomic # ----------------------- ATOM DEFINITION ---------------------------- lattice fcc 4.05 Lattice spacing in x,y,z = 4.05 4.05 4.05 region whole block 0 10 0 10 0 10 create_box 1 whole Created orthogonal box = (0 0 0) to (40.5 40.5 40.5) 1 by 2 by 2 MPI processor grid lattice fcc 4.05 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 Lattice spacing in x,y,z = 4.05 4.05 4.05 create_atoms 1 region whole Created 4000 atoms # ------------------------ FORCE FIELDS ------------------------------ pair_style eam/alloy pair_coeff * * Al99.eam.alloy Al # ------------------------- SETTINGS --------------------------------- variable vol_cm3 equal vol*1.0e-24 # Set thermo output thermo 100 thermo_style custom step temp lx v_vol_cm3 press pe enthalpy ###################################### # EQUILIBRATION reset_timestep 0 timestep 0.001 velocity all create 300 12345 mom yes rot no fix 1 all npt temp 300 300 1 iso 0 0 1 drag 1 # Run for 20 picosecond (assuming 1 fs timestep) to equilibrate run 1000 #20000 Memory usage per processor = 2.40536 Mbytes Step Temp Lx vol_cm3 Press PotEng Enthalpy 0 300 40.5 6.6430125e-20 2496.1233 -13440 -13181.431 100 171.80729 40.636867 6.7105892e-20 -4611.4186 -13373.529 -13477.865 200 137.9072 40.511722 6.6487824e-20 3547.2897 -13355.216 -13136.723 300 149.21075 40.611235 6.697899e-20 -2466.5664 -13360.111 -13386.097 400 150.41108 40.532306 6.6589224e-20 2225.5431 -13359.854 -13189.608 500 151.32857 40.595966 6.690347e-20 -1611.3461 -13359.404 -13348.467 600 158.16074 40.545092 6.6652257e-20 1385.8336 -13361.915 -13222.507 700 156.93263 40.589999 6.6873972e-20 -1217.4105 -13360.206 -13329.9 800 153.20685 40.551356 6.6683158e-20 1208.6566 -13357.161 -13227.662 900 161.82509 40.586566 6.6857008e-20 -905.95525 -13360.501 -13314.656 1000 165.23426 40.557624 6.6714082e-20 865.78368 -13361.124 -13239.662 Loop time of 36.4817 on 4 procs for 1000 steps with 4000 atoms Pair time (%) = 23.8707 (65.4321) Neigh time (%) = 0 (0) Comm time (%) = 11.6606 (31.9629) Outpt time (%) = 0.00222605 (0.00610185) Other time (%) = 0.948133 (2.59893) Nlocal: 4000 ave 4000 max 4000 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 70000 ave 72653 max 67302 min Histogram: 1 0 1 0 0 0 0 1 0 1 Total # of neighbors = 280000 Ave neighs/atom = 70 Neighbor list builds = 0 Dangerous builds = 0 #Run for 10 picosecond to collect data run 1000 Memory usage per processor = 10.3848 Mbytes Step Temp Lx vol_cm3 Press PotEng Enthalpy ERROR: Lost atoms: original 4000 current 16000 (thermo.cpp:385)