a04f267b54
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10655 f3b2605a-c512-4ea7-a41b-209d697bcdaa
75 lines
2.8 KiB
Plaintext
75 lines
2.8 KiB
Plaintext
# This test compares Hardy and Cauchy-Born metrics of energy density and stress
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# for an Ar system undergoing dynamics at a finite temperature.
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echo both
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log ftcb_constV.log
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units real
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atom_style atomic
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variable lattice_constant equal 5.256227487
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variable c equal 6
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variable L equal (${lattice_constant}*$c)
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variable V equal $L*$L*$L
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print "Volume : $V"
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variable Ti equal 0.0001
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variable dT equal 0.2
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variable n equal 10000
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variable m equal 200
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variable dt equal 0.1
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# create system
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lattice fcc ${lattice_constant}
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region box block 0 $c 0 $c 0 $c
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boundary p p p
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pair_style lj/cut 13.5
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read_data ftcb_constV_setup.init
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mass 1 39.95
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pair_coeff 1 1 0.238 3.405
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# define region
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neighbor 1.0 bin
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neigh_modify delay 0 every 2000 check no
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reset_timestep 0
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thermo $m
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compute_modify thermo_temp extra 0
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variable nrepeat equal $n/$m
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variable sxx equal -pxx
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variable intenergy equal etotal
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fix TDAVE all ave/time $m ${nrepeat} $n c_thermo_temp v_sxx v_intenergy ave one file ftcb_constV.profile
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thermo_style custom step temp press etotal lx ly lz
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timestep ${dt}
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# filtered
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fix ATCFILT all atc field Ar_CauchyBorn.mat
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#fix_modify ATCFILT reset_atomic_reference_positions ftcb_constV_setup.data
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fix_modify ATCFILT mesh create 1 1 1 box p p p
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fix_modify ATCFILT fields none
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fix_modify ATCFILT fields add internal_energy stress cauchy_born_energy cauchy_born_stress
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fix_modify ATCFILT fields add temperature displacement
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fix_modify ATCFILT gradients add displacement
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fix_modify ATCFILT output ftcb_constV_filteredFE $n text binary tensor_components
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fix_modify ATCFILT sample_frequency $m
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variable scale equal $n*${dt}
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fix_modify ATCFILT filter scale ${scale}
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fix_modify ATCFILT filter on
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fix_modify ATCFILT filter type step
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# not filtered
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fix ATC all atc field Ar_CauchyBorn.mat
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#fix_modify ATC reset_atomic_reference_positions ftcb_constV_setup.data
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fix_modify ATC mesh create 1 1 1 box p p p
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fix_modify ATC fields none
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fix_modify ATC fields add internal_energy stress cauchy_born_energy cauchy_born_stress
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fix_modify ATC fields add temperature displacement
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fix_modify ATC gradients add displacement
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fix_modify ATC output ftcb_constVFE $m text binary tensor_components
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velocity all create ${Ti} 102486 mom yes rot yes dist gaussian
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# step iu T,V space
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variable i loop 1
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label loop_i
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print ">>> step $i, T: ${Ti}, V: $V"
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variable Tf equal ${Ti}+${dT}
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fix NVT all nvt temp ${Ti} ${Tf} 20 drag 0.5 tchain 1
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run $n
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unfix NVT
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fix NVT all nvt temp ${Tf} ${Tf} 20 drag 0.5 tchain 1
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run $n
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unfix NVT
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variable Ti equal ${Tf}
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next i
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jump in.ftcb_constV loop_i
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