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lammps/examples/comb/elastic.f90
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elastic.f90
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! This program calculates elastic constants
! Must be used with in.comb-elastic script, and reads output log.lammps
! Written by T-R Shan, MSE, UF, Feb 2010
program main
implicit none
integer :: i,j,k,l
real*8 :: box(6,11),force(6,11),vol(11),eps(11),strbox(6,11)
real*8 :: sumx,sumx2,sumy,sumxy,c11,c12,c13,c14,c15,c16,c33,c44,c66,bulk,shear
character*7 :: header1
open(5,status='old',file='log.lammps')
do i=1,500
read(5,'(a7)') header1
if(header1.eq.'Step Lx')then
do j=1,11
read(5,*) k,(box(l,j),l=1,6),(force(l,j),l=1,6)
vol(j)=box(1,j)*box(2,j)*box(3,j)*dsqrt(1-(box(4,j)/box(1,j))*(box(4,j)/box(1,j))-(box(6,j)/box(3,j))*(box(6,j)/box(3,j)-(box(5,j)/box(3,j))*(box(5,j)/box(3,j))))
eps(j)=(box(1,j)-box(1,1))/box(1,1)
do l=1,6
strbox(l,j)=force(l,j)/vol(j)/1.0d4
enddo
enddo
exit
endif
enddo
!! C11
sumx = 0.0; sumx2 = 0.0; sumy = 0.0; sumxy = 0.0
do j=2,11
sumx = sumx + eps(j)
sumx2= sumx2+ eps(j)*eps(j)
sumy = sumy + strbox(1,j)
sumxy= sumxy+ strbox(1,j)*eps(j)
enddo
c11 = (sumxy-sumx*sumy/10.0)/(sumx2-sumx*sumx/10.0)
!! C12
sumy = 0.0; sumxy = 0.0
do j=2,11
sumy = sumy + strbox(2,j)
sumxy= sumxy+ strbox(2,j)*eps(j)
enddo
c12 = (sumxy-sumx*sumy/10.0)/(sumx2-sumx*sumx/10.0)
!! C13
sumy = 0.0; sumxy = 0.0
do j=2,11
sumy = sumy + strbox(3,j)
sumxy= sumxy+ strbox(3,j)*eps(j)
enddo
c13 = (sumxy-sumx*sumy/10.0)/(sumx2-sumx*sumx/10.0)
!! C14
sumy = 0.0; sumxy = 0.0
do j=2,11
sumy = sumy + strbox(4,j)
sumxy= sumxy+ strbox(4,j)*eps(j)
enddo
c14 = (sumxy-sumx*sumy/10.0)/(sumx2-sumx*sumx/10.0)
!! C15
sumy = 0.0; sumxy = 0.0
do j=2,11
sumy = sumy + strbox(5,j)
sumxy= sumxy+ strbox(5,j)*eps(j)
enddo
c15 = (sumxy-sumx*sumy/10.0)/(sumx2-sumx*sumx/10.0)
!! C16
sumy = 0.0; sumxy = 0.0
do j=2,11
sumy = sumy + strbox(6,j)
sumxy= sumxy+ strbox(6,j)*eps(j)
enddo
c16 = (sumxy-sumx*sumy/10.0)/(sumx2-sumx*sumx/10.0)
!! C33
do i=1,500
read(5,'(a7)') header1
if(header1.eq.'Step Lx')then
do j=1,11
read(5,*) k,(box(l,j),l=1,6),(force(l,j),l=1,6)
vol(j)=box(1,j)*box(2,j)*box(3,j)*dsqrt(1-(box(4,j)/box(1,j))*(box(4,j)/box(1,j))-(box(6,j)/box(3,j))*(box(6,j)/box(3,j)-(box(5,j)/box(3,j))*(box(5,j)/box(3,j))))
eps(j)=(box(3,j)-box(3,1))/box(3,1)
do l=1,6
strbox(l,j)=force(l,j)/vol(j)/1.0d4
enddo
enddo
exit
endif
enddo
sumx = 0.0; sumx2 = 0.0; sumy = 0.0; sumxy = 0.0
do j=2,11
sumx = sumx + eps(j)
sumx2= sumx2+ eps(j)*eps(j)
sumy = sumy + strbox(3,j)
sumxy= sumxy+ strbox(3,j)*eps(j)
enddo
c33 = (sumxy-sumx*sumy/10.0)/(sumx2-sumx*sumx/10.0)
!! C44
do i=1,500
read(5,'(a7)') header1
if(header1.eq.'Step Lx')then
do j=1,11
read(5,*) k,(box(l,j),l=1,6),(force(l,j),l=1,6)
vol(j)=box(1,j)*box(2,j)*box(3,j)*dsqrt(1.0-(box(4,j)/box(1,j))*(box(4,j)/box(1,j))-(box(6,j)/box(3,j))*(box(6,j)/box(3,j)-(box(5,j)/box(3,j))*(box(5,j)/box(3,j))))
do l=1,6
strbox(l,j)=force(l,j)/vol(j)/1.0d4
enddo
enddo
exit
endif
enddo
sumx = 0.0; sumx2 = 0.0; sumy = 0.0; sumxy = 0.0
do j=2,11
eps(j)=asin(box(6,j)/box(3,j))
sumx = sumx + eps(j)
sumx2= sumx2+ eps(j)*eps(j)
sumy = sumy + strbox(6,j)
sumxy= sumxy+ strbox(6,j)*eps(j)
enddo
c44 = (sumxy-sumx*sumy/10.0)/(sumx2-sumx*sumx/10.0)
!! C66
do i=1,500
read(5,'(a7)') header1
if(header1.eq.'Step Lx')then
do j=1,11
read(5,*) k,(box(l,j),l=1,6),(force(l,j),l=1,6)
vol(j)=box(1,j)*box(2,j)*box(3,j)*dsqrt(1.0-(box(4,j)/box(1,j))*(box(4,j)/box(1,j))-(box(6,j)/box(3,j))*(box(6,j)/box(3,j)-(box(5,j)/box(3,j))*(box(5,j)/box(3,j))))
do l=1,6
strbox(l,j)=force(l,j)/vol(j)/1.0d4
enddo
enddo
exit
endif
enddo
sumx = 0.0; sumx2 = 0.0; sumy = 0.0; sumxy = 0.0
do j=2,11
eps(j)=asin(box(4,j)/box(1,j))
sumx = sumx + eps(j)
sumx2= sumx2+ eps(j)*eps(j)
sumy = sumy + strbox(4,j)
sumxy= sumxy+ strbox(4,j)*eps(j)
enddo
c66 = (sumxy-sumx*sumy/10.0)/(sumx2-sumx*sumx/10.0)
bulk=(c11*2.0+c33)/9.0+2.0*(c12+c13*2.0)/9.0
shear=(2.*c11+c33-c12-2.*c13)/15.+(2.*c44+c66)/5.
write(*,*)
write(*,*)'Elastic constants (GPa):'
write(*,101) 'C11 = ',c11
write(*,101) 'C12 = ',c12
write(*,101) 'C13 = ',c13
write(*,101) 'C14 = ',c14
write(*,101) 'C15 = ',c15
write(*,101) 'C16 = ',c16
write(*,101) 'C33 = ',c33
write(*,101) 'C44 = ',c44
write(*,101) 'C66 = ',c66
write(*,101) 'B = ',bulk
write(*,101) 'G = ',shear
write(5,*)
write(5,*)'Elastic constants (GPa):'
write(5,101) 'C11 = ',c11
write(5,101) 'C12 = ',c12
write(5,101) 'C13 = ',c13
write(5,101) 'C14 = ',c14
write(5,101) 'C15 = ',c15
write(5,101) 'C16 = ',c16
write(5,101) 'C33 = ',c33
write(5,101) 'C44 = ',c44
write(5,101) 'C66 = ',c66
write(5,101) 'B = ',bulk
write(5,101) 'G = ',shear
101 format(a6,f11.3)
stop
end
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