LAMMPS installation on Mac OS & Ubuntu systems- 2020 || MEAM, REAX etc packages installation method

Описание

This video will give the complete description on to how install LAMMPS and USER-defined packages such as USER-SPH, USER-MEAM, USER-REAX etc

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BUIlDING LAMMPS with make command:
https://lammps.sandia.gov/doc/Build_make.html


GitHub website: all the lammps files - Cu compression is provided in the following link:
https://github.com/NextZenStudent/Copper-compression-MEAM


LAMMPS script to do the Copper compression:

# Input file for uniaxial compressive loading of single crystal aluminum
# Mark Tschopp, November 2010

# ------------------------ INITIALIZATION ----------------------------
units metal
dimension 3
boundary p p p
atom_style atomic
variable latparam equal 3.61
variable material string Cu

# ----------------------- ATOM DEFINITION ----------------------------
lattice fcc ${latparam}
region whole block 0 10 0 10 0 10
create_box 1 whole

region upper block INF INF INF INF INF INF units box
lattice fcc ${latparam} orient x 1 0 0 orient y 0 1 0 orient z 0 0 1
create_atoms 1 region upper

# ------------------------ FORCE FIELDS ------------------------------
pair_style meam
pair_coeff * * library.meam ${material} ${material}.meam ${material}

# ------------------------- SETTINGS ---------------------------------
compute csym all centro/atom fcc
compute peratom all pe/atom

######################################
# 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

# Set thermo output
thermo 1000
thermo_style custom step lx ly lz press pxx pyy pzz pe temp

# Run for at least 10 picosecond (assuming 1 fs timestep)
run 20000
unfix 1

# Store final cell length for strain calculations
variable tmp equal “lx”
variable L0 equal ${tmp}
print "Initial Length, L0: ${L0}”

######################################
# DEFORMATION
reset_timestep 0

fix 1 all npt temp 300 300 1 y 0 0 1 z 0 0 1 drag 1
variable srate equal 1.0e10
variable srate1 equal "-v_srate / 1.0e12”
fix 2 all deform 1 x erate ${srate1} units box remap x

# Output strain and stress info to file
# for units metal, pressure is in [bars] = 100 [kPa] = 1/10000 [GPa]
# p2, p3, p4 are in GPa
variable strain equal "(lx - v_L0)/v_L0”
variable p1 equal “v_strain”
variable p2 equal "-pxx/10000”
variable p3 equal "-pyy/10000”
variable p4 equal "-pzz/10000”
fix def1 all print 100 "${p1} ${p2} ${p3} ${p4}" file Al_comp_100.def1.txt screen no

# Use cfg for AtomEye
dump 1 all cfg 250 dump.comp_*.cfg mass type xs ys zs c_csym c_peratom fx fy fz
dump_modify 1 element Al

# Display thermo
thermo 1000
thermo_style custom step v_strain temp v_p2 v_p3 v_p4 ke pe press

run 20000

######################################
# SIMULATION DONE
print "All done”