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lammps/examples/USER/atc/cauchy_born/in.ftcb_constV
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in.ftcb_constV
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# This test compares Hardy and Cauchy-Born metrics of energy density and stress
# for an Ar system undergoing dynamics at a finite temperature.
echo both
log ftcb_constV.log
units real
atom_style atomic
variable lattice_constant equal 5.256227487
variable c equal 6
variable L equal (${lattice_constant}*$c)
variable V equal $L*$L*$L
print "Volume : $V"
variable Ti equal 0.0001
variable dT equal 0.2
variable n equal 10000
variable m equal 200
variable dt equal 0.1
# create system
lattice fcc ${lattice_constant}
region box block 0 $c 0 $c 0 $c
boundary p p p
pair_style lj/cut 13.5
read_data ftcb_constV_setup.data
mass 1 39.95
pair_coeff 1 1 0.238 3.405
# define region
neighbor 1.0 bin
neigh_modify delay 0 every 2000 check no
reset_timestep 0
thermo $m
compute_modify thermo_temp extra 0
variable nrepeat equal $n/$m
variable sxx equal -pxx
variable intenergy equal etotal
fix TDAVE all ave/time $m ${nrepeat} $n c_thermo_temp v_sxx v_intenergy ave one file ftcb_constV.profile
thermo_style custom step temp press etotal lx ly lz
timestep ${dt}
# filtered
fix ATCFILT all atc field Ar_CauchyBorn.mat
#fix_modify ATCFILT reset_atomic_reference_positions ftcb_constV_setup.data
fix_modify ATCFILT mesh create 1 1 1 box p p p
fix_modify ATCFILT fields none
fix_modify ATCFILT fields add internal_energy stress cauchy_born_energy cauchy_born_stress
fix_modify ATCFILT fields add temperature displacement
fix_modify ATCFILT gradients add displacement
fix_modify ATCFILT output ftcb_constV_filteredFE $n text binary tensor_components
fix_modify ATCFILT sample_frequency $m
variable scale equal $n*${dt}
fix_modify ATCFILT filter scale ${scale}
fix_modify ATCFILT filter on
fix_modify ATCFILT filter type step
# not filtered
fix ATC all atc field Ar_CauchyBorn.mat
#fix_modify ATC reset_atomic_reference_positions ftcb_constV_setup.data
fix_modify ATC mesh create 1 1 1 box p p p
fix_modify ATC fields none
fix_modify ATC fields add internal_energy stress cauchy_born_energy cauchy_born_stress
fix_modify ATC fields add temperature displacement
fix_modify ATC gradients add displacement
fix_modify ATC output ftcb_constVFE $m text binary tensor_components
velocity all create ${Ti} 102486 mom yes rot yes dist gaussian
# step iu T,V space
variable i loop 1
label loop_i
print ">>> step $i, T: ${Ti}, V: $V"
variable Tf equal ${Ti}+${dT}
fix NVT all nvt temp ${Ti} ${Tf} 20 drag 0.5 tchain 1
run $n
unfix NVT
fix NVT all nvt temp ${Tf} ${Tf} 20 drag 0.5 tchain 1
run $n
unfix NVT
variable Ti equal ${Tf}
next i
jump in.ftcb_constV loop_i
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