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debugging 5Dia
[unres4.git]
/
source
/
unres
/
energy.f90
diff --git
a/source/unres/energy.f90
b/source/unres/energy.f90
index
7ab625f
..
0dbcd9c
100644
(file)
--- a/
source/unres/energy.f90
+++ b/
source/unres/energy.f90
@@
-6787,12
+6787,12
@@
difi=phii-phi0(i)
if (difi.gt.drange(i)) then
difi=difi-drange(i)
difi=phii-phi0(i)
if (difi.gt.drange(i)) then
difi=difi-drange(i)
- edihcnstr=edihcnstr+0.25d0*ftors*difi**4
- gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
+ edihcnstr=edihcnstr+0.25d0*ftors(i)*difi**4
+ gloc(itori-3,icg)=gloc(itori-3,icg)+ftors(i)*difi**3
else if (difi.lt.-drange(i)) then
difi=difi+drange(i)
else if (difi.lt.-drange(i)) then
difi=difi+drange(i)
- edihcnstr=edihcnstr+0.25d0*ftors*difi**4
- gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
+ edihcnstr=edihcnstr+0.25d0*ftors(i)*difi**4
+ gloc(itori-3,icg)=gloc(itori-3,icg)+ftors(i)*difi**3
endif
! write (iout,'(2i5,2f8.3,2e14.5)') i,itori,rad2deg*phii,
! & rad2deg*difi,0.25d0*ftors*difi**4,gloc(itori-3,icg)
endif
! write (iout,'(2i5,2f8.3,2e14.5)') i,itori,rad2deg*phii,
! & rad2deg*difi,0.25d0*ftors*difi**4,gloc(itori-3,icg)
@@
-6898,12
+6898,12
@@
difi=pinorm(phii-phi0(i))
if (difi.gt.drange(i)) then
difi=difi-drange(i)
difi=pinorm(phii-phi0(i))
if (difi.gt.drange(i)) then
difi=difi-drange(i)
- edihcnstr=edihcnstr+0.25d0*ftors*difi**4
- gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
+ edihcnstr=edihcnstr+0.25d0*ftors(i)*difi**4
+ gloc(itori-3,icg)=gloc(itori-3,icg)+ftors(i)*difi**3
else if (difi.lt.-drange(i)) then
difi=difi+drange(i)
else if (difi.lt.-drange(i)) then
difi=difi+drange(i)
- edihcnstr=edihcnstr+0.25d0*ftors*difi**4
- gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
+ edihcnstr=edihcnstr+0.25d0*ftors(i)*difi**4
+ gloc(itori-3,icg)=gloc(itori-3,icg)+ftors(i)*difi**3
else
difi=0.0
endif
else
difi=0.0
endif
@@
-11794,27
+11794,13
@@
write(iout,*) 'Calling CHECK_ECARTINT.'
nf=0
icall=0
write(iout,*) 'Calling CHECK_ECARTINT.'
nf=0
icall=0
- write (iout,*) "Before geom_to_var"
call geom_to_var(nvar,x)
call geom_to_var(nvar,x)
- write (iout,*) "after geom_to_var"
write (iout,*) "split_ene ",split_ene
call flush(iout)
if (.not.split_ene) then
write (iout,*) "split_ene ",split_ene
call flush(iout)
if (.not.split_ene) then
- write(iout,*) 'Calling CHECK_ECARTINT if'
call etotal(energia)
call etotal(energia)
-!elwrite(iout,*) 'Calling CHECK_ECARTINT if'
etot=energia(0)
etot=energia(0)
- write (iout,*) "etot",etot
- call flush(iout)
-!el call enerprint(energia)
-!elwrite(iout,*) 'Calling CHECK_ECARTINT if'
- call flush(iout)
- write (iout,*) "enter cartgrad"
- call flush(iout)
call cartgrad
call cartgrad
-!elwrite(iout,*) 'Calling CHECK_ECARTINT if'
- write (iout,*) "exit cartgrad"
- call flush(iout)
icall =1
do i=1,nres
write (iout,'(i5,3f10.5)') i,(gradxorr(j,i),j=1,3)
icall =1
do i=1,nres
write (iout,'(i5,3f10.5)') i,(gradxorr(j,i),j=1,3)
@@
-11822,7
+11808,6
@@
do j=1,3
grad_s(j,0)=gcart(j,0)
enddo
do j=1,3
grad_s(j,0)=gcart(j,0)
enddo
-!elwrite(iout,*) 'Calling CHECK_ECARTINT if'
do i=1,nres
do j=1,3
grad_s(j,i)=gcart(j,i)
do i=1,nres
do j=1,3
grad_s(j,i)=gcart(j,i)
@@
-11830,19
+11815,12
@@
enddo
enddo
else
enddo
enddo
else
-write(iout,*) 'Calling CHECK_ECARTIN else.'
!- split gradient check
call zerograd
call etotal_long(energia)
!el call enerprint(energia)
!- split gradient check
call zerograd
call etotal_long(energia)
!el call enerprint(energia)
- call flush(iout)
- write (iout,*) "enter cartgrad"
- call flush(iout)
call cartgrad
call cartgrad
- write (iout,*) "exit cartgrad"
- call flush(iout)
icall =1
icall =1
- write (iout,*) "longrange grad"
do i=1,nres
write (iout,'(i5,3f10.5,5x,3f10.5)') i,(gcart(j,i),j=1,3),&
(gxcart(j,i),j=1,3)
do i=1,nres
write (iout,'(i5,3f10.5,5x,3f10.5)') i,(gcart(j,i),j=1,3),&
(gxcart(j,i),j=1,3)
@@
-11859,14
+11837,8
@@
write(iout,*) 'Calling CHECK_ECARTIN else.'
call zerograd
call etotal_short(energia)
call enerprint(energia)
call zerograd
call etotal_short(energia)
call enerprint(energia)
- call flush(iout)
- write (iout,*) "enter cartgrad"
- call flush(iout)
call cartgrad
call cartgrad
- write (iout,*) "exit cartgrad"
- call flush(iout)
icall =1
icall =1
- write (iout,*) "shortrange grad"
do i=1,nres
write (iout,'(i5,3f10.5,5x,3f10.5)') i,(gcart(j,i),j=1,3),&
(gxcart(j,i),j=1,3)
do i=1,nres
write (iout,'(i5,3f10.5,5x,3f10.5)') i,(gcart(j,i),j=1,3),&
(gxcart(j,i),j=1,3)
@@
-12049,12
+12021,7
@@
write(iout,*) 'Calling CHECK_ECARTIN else.'
call etotal(energia)
etot=energia(0)
!el call enerprint(energia)
call etotal(energia)
etot=energia(0)
!el call enerprint(energia)
- call flush(iout)
- write (iout,*) "enter cartgrad"
- call flush(iout)
call cartgrad
call cartgrad
- write (iout,*) "exit cartgrad"
- call flush(iout)
icall =1
do i=1,nres
write (iout,'(i5,3f10.5)') i,(gradxorr(j,i),j=1,3)
icall =1
do i=1,nres
write (iout,'(i5,3f10.5)') i,(gradxorr(j,i),j=1,3)
@@
-12074,14
+12041,8
@@
write(iout,*) 'Calling CHECK_ECARTIN else.'
call zerograd
call etotal_long(energia)
!el call enerprint(energia)
call zerograd
call etotal_long(energia)
!el call enerprint(energia)
- call flush(iout)
- write (iout,*) "enter cartgrad"
- call flush(iout)
call cartgrad
call cartgrad
- write (iout,*) "exit cartgrad"
- call flush(iout)
icall =1
icall =1
- write (iout,*) "longrange grad"
do i=1,nres
write (iout,'(i5,3f10.5,5x,3f10.5)') i,(gcart(j,i),j=1,3),&
(gxcart(j,i),j=1,3)
do i=1,nres
write (iout,'(i5,3f10.5,5x,3f10.5)') i,(gcart(j,i),j=1,3),&
(gxcart(j,i),j=1,3)
@@
-12098,14
+12059,8
@@
write(iout,*) 'Calling CHECK_ECARTIN else.'
call zerograd
call etotal_short(energia)
!el call enerprint(energia)
call zerograd
call etotal_short(energia)
!el call enerprint(energia)
- call flush(iout)
- write (iout,*) "enter cartgrad"
- call flush(iout)
call cartgrad
call cartgrad
- write (iout,*) "exit cartgrad"
- call flush(iout)
icall =1
icall =1
- write (iout,*) "shortrange grad"
do i=1,nres
write (iout,'(i5,3f10.5,5x,3f10.5)') i,(gcart(j,i),j=1,3),&
(gxcart(j,i),j=1,3)
do i=1,nres
write (iout,'(i5,3f10.5,5x,3f10.5)') i,(gcart(j,i),j=1,3),&
(gxcart(j,i),j=1,3)
@@
-16231,7
+16186,7
@@
write(iout,*) 'Calling CHECK_ECARTIN else.'
! This subrouting calculates total Cartesian coordinate gradient.
! The subroutine chainbuild_cart and energy MUST be called beforehand.
!
! This subrouting calculates total Cartesian coordinate gradient.
! The subroutine chainbuild_cart and energy MUST be called beforehand.
!
-!el#define DEBUG
+#define DEBUG
#ifdef TIMING
time00=MPI_Wtime()
#endif
#ifdef TIMING
time00=MPI_Wtime()
#endif
@@
-16333,7
+16288,7
@@
write(iout,*) 'Calling CHECK_ECARTIN else.'
#ifdef TIMING
time_cartgrad=time_cartgrad+MPI_Wtime()-time00
#endif
#ifdef TIMING
time_cartgrad=time_cartgrad+MPI_Wtime()-time00
#endif
- !el#undef DEBUG
+#undef DEBUG
return
end subroutine cartgrad
!-----------------------------------------------------------------------------
return
end subroutine cartgrad
!-----------------------------------------------------------------------------
@@
-21769,7
+21724,7
@@
write(iout,*) 'Calling CHECK_ECARTIN else.'
do i=1,4
itmp=itmp+nres_molec(i)
enddo
do i=1,4
itmp=itmp+nres_molec(i)
enddo
- write(iout,*) "itmp",itmp
+! write(iout,*) "itmp",itmp
do i=itmp+1,itmp+nres_molec(5)-1
xi=c(1,i)
do i=itmp+1,itmp+nres_molec(5)-1
xi=c(1,i)
@@
-21794,7
+21749,7
@@
write(iout,*) 'Calling CHECK_ECARTIN else.'
if (yj.lt.0) yj=yj+boxysize
zj=dmod(zj,boxzsize)
if (zj.lt.0) zj=zj+boxzsize
if (yj.lt.0) yj=yj+boxysize
zj=dmod(zj,boxzsize)
if (zj.lt.0) zj=zj+boxzsize
- write(iout,*) c(1,i),xi,xj,"xy",boxxsize
+! write(iout,*) c(1,i),xi,xj,"xy",boxxsize
dist_init=(xj-xi)**2+(yj-yi)**2+(zj-zi)**2
xj_safe=xj
yj_safe=yj
dist_init=(xj-xi)**2+(yj-yi)**2+(zj-zi)**2
xj_safe=xj
yj_safe=yj
@@
-21852,7
+21807,7
@@
write(iout,*) 'Calling CHECK_ECARTIN else.'
gradcatcat(k,j)=gradcatcat(k,j)+gg(k)
enddo
gradcatcat(k,j)=gradcatcat(k,j)+gg(k)
enddo
- write(iout,*) "ecatcat",i,j, ecationcation,xj,yj,zj
+! write(iout,*) "ecatcat",i,j, ecationcation,xj,yj,zj
ecationcation=ecationcation+Evan1cat+Evan2cat+Eeleccat
enddo
enddo
ecationcation=ecationcation+Evan1cat+Evan2cat+Eeleccat
enddo
enddo