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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 a LAMMPS log file from standard input:
!
! f95 -O -o elastic.x elastic.f90
! ./elastic.x < log.lammps
!
! Written by T-R Shan, MSE, UF, Feb 2010
PROGRAM main
IMPLICIT NONE
INTEGER, PARAMETER :: dbl=8
INTEGER :: i,j,k,l
REAL(kind=dbl) :: box(6,11),force(6,11),vol(11),eps(11),strbox(6,11)
REAL(kind=dbl) :: sumx,sumx2,sumy,sumxy
REAL(kind=dbl) :: c11,c12,c13,c14,c15,c16,c33,c44,c66
REAL(kind=dbl) :: 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_dbl; sumx2 = 0.0_dbl; sumy = 0.0_dbl; sumxy = 0.0_dbl
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_dbl)/(sumx2-sumx*sumx/10.0_dbl)
!! C12
sumy = 0.0_dbl; sumxy = 0.0_dbl
DO j=2,11
sumy = sumy + strbox(2,j)
sumxy= sumxy+ strbox(2,j)*eps(j)
ENDDO
c12 = (sumxy-sumx*sumy/10.0_dbl)/(sumx2-sumx*sumx/10.0_dbl)
!! C13
sumy = 0.0_dbl; sumxy = 0.0_dbl
DO j=2,11
sumy = sumy + strbox(3,j)
sumxy= sumxy+ strbox(3,j)*eps(j)
ENDDO
c13 = (sumxy-sumx*sumy/10.0_dbl)/(sumx2-sumx*sumx/10.0_dbl)
!! C14
sumy = 0.0_dbl; sumxy = 0.0_dbl
DO j=2,11
sumy = sumy + strbox(4,j)
sumxy= sumxy+ strbox(4,j)*eps(j)
ENDDO
c14 = (sumxy-sumx*sumy/10.0_dbl)/(sumx2-sumx*sumx/10.0_dbl)
!! C15
sumy = 0.0_dbl; sumxy = 0.0_dbl
DO j=2,11
sumy = sumy + strbox(5,j)
sumxy= sumxy+ strbox(5,j)*eps(j)
ENDDO
c15 = (sumxy-sumx*sumy/10.0_dbl)/(sumx2-sumx*sumx/10.0_dbl)
!! C16
sumy = 0.0_dbl; sumxy = 0.0_dbl
DO j=2,11
sumy = sumy + strbox(6,j)
sumxy= sumxy+ strbox(6,j)*eps(j)
ENDDO
c16 = (sumxy-sumx*sumy/10.0_dbl)/(sumx2-sumx*sumx/10.0_dbl)
!! 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_dbl; sumx2 = 0.0_dbl; sumy = 0.0_dbl; sumxy = 0.0_dbl
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_dbl)/(sumx2-sumx*sumx/10.0_dbl)
!! 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_dbl; sumx2 = 0.0_dbl; sumy = 0.0_dbl; sumxy = 0.0_dbl
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_dbl)/(sumx2-sumx*sumx/10.0_dbl)
!! 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_dbl; sumx2 = 0.0_dbl; sumy = 0.0_dbl; sumxy = 0.0_dbl
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_dbl)/(sumx2-sumx*sumx/10.0_dbl)
bulk=(c11*2.0_dbl+c33)/9.0_dbl+2.0_dbl*(c12+c13*2.0_dbl)/9.0_dbl
shear=(2.0_dbl*c11+c33-c12-2.0_dbl*c13)/15.0_dbl+(2.0_dbl*c44+c66)/5.0_dbl
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 PROGRAM main
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