xmedi=xi+0.5*dxi
ymedi=yi+0.5*dyi
zmedi=zi+0.5*dzi
+ xmedi=mod(xmedi,boxxsize)
+ if (xmedi.lt.0) xmedi=xmedi+boxxsize
+ ymedi=mod(ymedi,boxysize)
+ if (ymedi.lt.0) ymedi=ymedi+boxysize
+ zmedi=mod(zmedi,boxzsize)
+ if (zmedi.lt.0) zmedi=zmedi+boxzsize
do 4 j=i+2,nct-1
if (itype(j).eq.ntyp1 .or. itype(j+1).eq.ntyp1) goto 4
ind=ind+1
dxj=c(1,j+1)-c(1,j)
dyj=c(2,j+1)-c(2,j)
dzj=c(3,j+1)-c(3,j)
- xj=c(1,j)+0.5*dxj-xmedi
- yj=c(2,j)+0.5*dyj-ymedi
- zj=c(3,j)+0.5*dzj-zmedi
+ xj=c(1,j)+0.5*dxj
+ yj=c(2,j)+0.5*dyj
+ zj=c(3,j)+0.5*dzj
+ xj=mod(xj,boxxsize)
+ if (xj.lt.0) xj=xj+boxxsize
+ yj=mod(yj,boxysize)
+ if (yj.lt.0) yj=yj+boxysize
+ zj=mod(zj,boxzsize)
+ if (zj.lt.0) zj=zj+boxzsize
+ dist_init=(xj-xi)**2+(yj-yi)**2+(zj-zi)**2
+ xj_safe=xj
+ yj_safe=yj
+ zj_safe=zj
+ isubchap=0
+ do xshift=-1,1
+ do yshift=-1,1
+ do zshift=-1,1
+ xj=xj_safe+xshift*boxxsize
+ yj=yj_safe+yshift*boxysize
+ zj=zj_safe+zshift*boxzsize
+ dist_temp=(xj-xi)**2+(yj-yi)**2+(zj-zi)**2
+ if(dist_temp.lt.dist_init) then
+ dist_init=dist_temp
+ xj_temp=xj
+ yj_temp=yj
+ zj_temp=zj
+ isubchap=1
+ endif
+ enddo
+ enddo
+ enddo
+ if (isubchap.eq.1) then
+ xj=xj_temp-xmedi
+ yj=yj_temp-ymedi
+ zj=zj_temp-zmedi
+ else
+ xj=xj_safe-xmedi
+ yj=yj_safe-ymedi
+ zj=zj_safe-zmedi
+ endif
+ rij=xj*xj+yj*yj+zj*zj
+ sss=sscale(sqrt(rij))
+ sssgrad=sscagrad(sqrt(rij))
rrmij=1.0/(xj*xj+yj*yj+zj*zj)
rmij=sqrt(rrmij)
r3ij=rrmij*rmij
econt(ncont)=eesij
endif
ees=ees+eesij
- evdw=evdw+evdwij
+ evdw=evdw+evdwij*sss
4 continue
1 continue
if (lprint) then
xmedi=c(1,i)+0.5d0*dxi
ymedi=c(2,i)+0.5d0*dyi
zmedi=c(3,i)+0.5d0*dzi
+ xmedi=mod(xmedi,boxysize)
+ if (xmedi.lt.0) xmedi=xmedi+boxxsize
+ ymedi=mod(ymedi,boxysize)
+ if (ymedi.lt.0) ymedi=ymedi+boxysize
+ zmedi=mod(zmedi,boxzsize)
+ if (zmedi.lt.0) zmedi=zmedi+boxzsize
num_conti=0
c write (iout,*) 'i',i,' ielstart',ielstart(i),' ielend',ielend(i)
do j=ielstart(i),ielend(i)
dx_normj=dc_norm(1,j)
dy_normj=dc_norm(2,j)
dz_normj=dc_norm(3,j)
- xj=c(1,j)+0.5D0*dxj-xmedi
- yj=c(2,j)+0.5D0*dyj-ymedi
- zj=c(3,j)+0.5D0*dzj-zmedi
- rij=xj*xj+yj*yj+zj*zj
+ xj=c(1,j)+0.5D0*dxj
+ yj=c(2,j)+0.5D0*dyj
+ zj=c(3,j)+0.5D0*dzj
+ xj=mod(xj,boxxsize)
+ if (xj.lt.0) xj=xj+boxxsize
+ yj=mod(yj,boxysize)
+ if (yj.lt.0) yj=yj+boxysize
+ zj=mod(zj,boxzsize)
+ dist_init=(xj-xi)**2+(yj-yi)**2+(zj-zi)**2
+ xj_safe=xj
+ yj_safe=yj
+ zj_safe=zj
+ isubchap=0
+ do xshift=-1,1
+ do yshift=-1,1
+ do zshift=-1,1
+ xj=xj_safe+xshift*boxxsize
+ yj=yj_safe+yshift*boxysize
+ zj=zj_safe+zshift*boxzsize
+ dist_temp=(xj-xi)**2+(yj-yi)**2+(zj-zi)**2
+ if(dist_temp.lt.dist_init) then
+ dist_init=dist_temp
+ xj_temp=xj
+ yj_temp=yj
+ zj_temp=zj
+ isubchap=1
+ endif
+ enddo
+ enddo
+ enddo
+ if (isubchap.eq.1) then
+ xj=xj_temp-xmedi
+ yj=yj_temp-ymedi
+ zj=zj_temp-zmedi
+ else
+ xj=xj_safe-xmedi
+ yj=yj_safe-ymedi
+ zj=zj_safe-zmedi
+ endif
+ rij=xj*xj+yj*yj+zj*zj
rrmij=1.0D0/rij
rij=dsqrt(rij)
sss=sscale(rij/rpp(iteli,itelj))
+ sssgrad=sscagrad(sqrt(rij))
if (sss.lt.1.0d0) then
rmij=1.0D0/rij
r3ij=rrmij*rmij
C Calculate contributions to the Cartesian gradient.
C
facvdw=-6*rrmij*(ev1+evdwij)*(1.0d0-sss)
- ggg(1)=facvdw*xj
- ggg(2)=facvdw*yj
- ggg(3)=facvdw*zj
+ ggg(1)=facvdw*xj-sssgrad*rmij*evdwij*xj
+ ggg(2)=facvdw*yj-sssgrad*rmij*evdwij*yj
+ ggg(3)=facvdw*zj-sssgrad*rmij*evdwij*zj
do k=1,3
ghalf=0.5D0*ggg(k)
xmedi=c(1,i)+0.5d0*dxi
ymedi=c(2,i)+0.5d0*dyi
zmedi=c(3,i)+0.5d0*dzi
+ xmedi=mod(xmedi,boxysize)
+ if (xmedi.lt.0) xmedi=xmedi+boxxsize
+ ymedi=mod(ymedi,boxysize)
+ if (ymedi.lt.0) ymedi=ymedi+boxysize
+ zmedi=mod(zmedi,boxzsize)
+ if (zmedi.lt.0) zmedi=zmedi+boxzsize
num_conti=0
c write (iout,*) 'i',i,' ielstart',ielstart(i),' ielend',ielend(i)
do j=ielstart(i),ielend(i)
dx_normj=dc_norm(1,j)
dy_normj=dc_norm(2,j)
dz_normj=dc_norm(3,j)
- xj=c(1,j)+0.5D0*dxj-xmedi
- yj=c(2,j)+0.5D0*dyj-ymedi
- zj=c(3,j)+0.5D0*dzj-zmedi
+ xj=c(1,j)+0.5D0*dxj
+ yj=c(2,j)+0.5D0*dyj
+ zj=c(3,j)+0.5D0*dzj
+ xj=mod(xj,boxxsize)
+ if (xj.lt.0) xj=xj+boxxsize
+ yj=mod(yj,boxysize)
+ if (yj.lt.0) yj=yj+boxysize
+ zj=mod(zj,boxzsize)
+ dist_init=(xj-xi)**2+(yj-yi)**2+(zj-zi)**2
+ xj_safe=xj
+ yj_safe=yj
+ zj_safe=zj
+ isubchap=0
+ do xshift=-1,1
+ do yshift=-1,1
+ do zshift=-1,1
+ xj=xj_safe+xshift*boxxsize
+ yj=yj_safe+yshift*boxysize
+ zj=zj_safe+zshift*boxzsize
+ dist_temp=(xj-xi)**2+(yj-yi)**2+(zj-zi)**2
+ if(dist_temp.lt.dist_init) then
+ dist_init=dist_temp
+ xj_temp=xj
+ yj_temp=yj
+ zj_temp=zj
+ isubchap=1
+ endif
+ enddo
+ enddo
+ enddo
+ if (isubchap.eq.1) then
+ xj=xj_temp-xmedi
+ yj=yj_temp-ymedi
+ zj=zj_temp-zmedi
+ else
+ xj=xj_safe-xmedi
+ yj=yj_safe-ymedi
+ zj=zj_safe-zmedi
+ endif
rij=xj*xj+yj*yj+zj*zj
rrmij=1.0D0/rij
rij=dsqrt(rij)
sss=sscale(rij/rpp(iteli,itelj))
+ sssgrad=sscagrad(sqrt(rij))
if (sss.gt.0.0d0) then
rmij=1.0D0/rij
r3ij=rrmij*rmij
C Calculate contributions to the Cartesian gradient.
C
facvdw=-6*rrmij*(ev1+evdwij)*sss
- ggg(1)=facvdw*xj
- ggg(2)=facvdw*yj
- ggg(3)=facvdw*zj
+ ggg(1)=facvdw*xj+sssgrad*rmij*evdwij*xj
+ ggg(2)=facvdw*yj+sssgrad*rmij*evdwij*yj
+ ggg(3)=facvdw*zj+sssgrad*rmij*evdwij*zj
do k=1,3
ghalf=0.5D0*ggg(k)
cd enddo
cd call check_vecgrad
cd stop
+C print *,"WCHODZE3"
if (icheckgrad.eq.1) then
do i=1,nres-1
fac=1.0d0/dsqrt(scalar(dc(1,i),dc(1,i)))
xmedi=c(1,i)+0.5d0*dxi
ymedi=c(2,i)+0.5d0*dyi
zmedi=c(3,i)+0.5d0*dzi
+ xmedi=mod(xmedi,boxxsize)
+ if (xmedi.lt.0) xmedi=xmedi+boxxsize
+ ymedi=mod(ymedi,boxysize)
+ if (ymedi.lt.0) ymedi=ymedi+boxysize
+ zmedi=mod(zmedi,boxzsize)
+ if (zmedi.lt.0) zmedi=zmedi+boxzsize
num_conti=num_cont_hb(i)
call eelecij_scale(i,i+3,ees,evdw1,eel_loc)
if (wturn4.gt.0.0d0 .and. itype(i+2).ne.ntyp1)
& 0.0d0,0.0d0,1.0d0/
c time00=MPI_Wtime()
cd write (iout,*) "eelecij",i,j
+C print *,"WCHODZE2"
ind=ind+1
iteli=itel(i)
itelj=itel(j)
if (yj.lt.0) yj=yj+boxysize
zj=mod(zj,boxzsize)
if (zj.lt.0) zj=zj+boxzsize
- dist_init=(xj-xi)**2+(yj-yi)**2+(zj-zi)**2
+ dist_init=(xj-xmedi)**2+(yj-ymedi)**2+(zj-zmedi)**2
xj_safe=xj
yj_safe=yj
zj_safe=zj
xj=xj_safe+xshift*boxxsize
yj=yj_safe+yshift*boxysize
zj=zj_safe+zshift*boxzsize
- dist_temp=(xj-xi)**2+(yj-yi)**2+(zj-zi)**2
+ dist_temp=(xj-xmedi)**2+(yj-ymedi)**2+(zj-zmedi)**2
if(dist_temp.lt.dist_init) then
dist_init=dist_temp
xj_temp=xj
double precision scal_el /0.5d0/
#endif
evdw1=0.0D0
+C print *,"WCHODZE"
c write (iout,*) "iatel_s_vdw",iatel_s_vdw,
c & " iatel_e_vdw",iatel_e_vdw
call flush(iout)
if (yj.lt.0) yj=yj+boxysize
zj=mod(zj,boxzsize)
if (zj.lt.0) zj=zj+boxzsize
- dist_init=(xj-xi)**2+(yj-yi)**2+(zj-zi)**2
+ dist_init=(xj-xmedi)**2+(yj-ymedi)**2+(zj-zmedi)**2
xj_safe=xj
yj_safe=yj
zj_safe=zj
xj=xj_safe+xshift*boxxsize
yj=yj_safe+yshift*boxysize
zj=zj_safe+zshift*boxzsize
- dist_temp=(xj-xi)**2+(yj-yi)**2+(zj-zi)**2
+ dist_temp=(xj-xmedi)**2+(yj-ymedi)**2+(zj-zmedi)**2
if(dist_temp.lt.dist_init) then
dist_init=dist_temp
xj_temp=xj
include 'COMMON.VECTORS'
include 'COMMON.FFIELD'
dimension ggg(3)
-cd write(iout,*) 'In EELEC_soft_sphere'
+C write(iout,*) 'In EELEC_soft_sphere'
ees=0.0D0
evdw1=0.0D0
eel_loc=0.0d0
xmedi=c(1,i)+0.5d0*dxi
ymedi=c(2,i)+0.5d0*dyi
zmedi=c(3,i)+0.5d0*dzi
+ xmedi=mod(xmedi,boxxsize)
+ if (xmedi.lt.0) xmedi=xmedi+boxxsize
+ ymedi=mod(ymedi,boxysize)
+ if (ymedi.lt.0) ymedi=ymedi+boxysize
+ zmedi=mod(zmedi,boxzsize)
+ if (zmedi.lt.0) zmedi=zmedi+boxzsize
num_conti=0
c write (iout,*) 'i',i,' ielstart',ielstart(i),' ielend',ielend(i)
do j=ielstart(i),ielend(i)
dxj=dc(1,j)
dyj=dc(2,j)
dzj=dc(3,j)
- xj=c(1,j)+0.5D0*dxj-xmedi
- yj=c(2,j)+0.5D0*dyj-ymedi
- zj=c(3,j)+0.5D0*dzj-zmedi
+ xj=c(1,j)+0.5D0*dxj
+ yj=c(2,j)+0.5D0*dyj
+ zj=c(3,j)+0.5D0*dzj
+ xj=mod(xj,boxxsize)
+ if (xj.lt.0) xj=xj+boxxsize
+ yj=mod(yj,boxysize)
+ if (yj.lt.0) yj=yj+boxysize
+ zj=mod(zj,boxzsize)
+ if (zj.lt.0) zj=zj+boxzsize
+ dist_init=(xj-xmedi)**2+(yj-ymedi)**2+(zj-zmedi)**2
+ xj_safe=xj
+ yj_safe=yj
+ zj_safe=zj
+ isubchap=0
+ do xshift=-1,1
+ do yshift=-1,1
+ do zshift=-1,1
+ xj=xj_safe+xshift*boxxsize
+ yj=yj_safe+yshift*boxysize
+ zj=zj_safe+zshift*boxzsize
+ dist_temp=(xj-xi)**2+(yj-yi)**2+(zj-zi)**2
+ if(dist_temp.lt.dist_init) then
+ dist_init=dist_temp
+ xj_temp=xj
+ yj_temp=yj
+ zj_temp=zj
+ isubchap=1
+ endif
+ enddo
+ enddo
+ enddo
+ if (isubchap.eq.1) then
+ xj=xj_temp-xmedi
+ yj=yj_temp-ymedi
+ zj=zj_temp-zmedi
+ else
+ xj=xj_safe-xmedi
+ yj=yj_safe-ymedi
+ zj=zj_safe-zmedi
+ endif
rij=xj*xj+yj*yj+zj*zj
+ sss=sscale(sqrt(rij))
+ sssgrad=sscagrad(sqrt(rij))
if (rij.lt.r0ijsq) then
evdw1ij=0.25d0*(rij-r0ijsq)**2
fac=rij-r0ijsq
evdw1ij=0.0d0
fac=0.0d0
endif
- evdw1=evdw1+evdw1ij
+ evdw1=evdw1+evdw1ij*sss
C
C Calculate contributions to the Cartesian gradient.
C
- ggg(1)=fac*xj
- ggg(2)=fac*yj
- ggg(3)=fac*zj
+ ggg(1)=fac*xj*sssgrad
+ ggg(2)=fac*yj*sssgrad
+ ggg(3)=fac*zj*sssgrad
do k=1,3
gvdwpp(k,i)=gvdwpp(k,i)-ggg(k)
gvdwpp(k,j)=gvdwpp(k,j)+ggg(k)
xmedi=c(1,i)+0.5d0*dxi
ymedi=c(2,i)+0.5d0*dyi
zmedi=c(3,i)+0.5d0*dzi
-C Return atom into box, boxxsize is size of box in x dimension
-c 184 continue
-c if (xmedi.gt.((0.5d0)*boxxsize)) xmedi=xmedi-boxxsize
-c if (xmedi.lt.((-0.5d0)*boxxsize)) xmedi=xmedi+boxxsize
-C Condition for being inside the proper box
-c if ((xmedi.gt.((0.5d0)*boxxsize)).or.
-c & (xmedi.lt.((-0.5d0)*boxxsize))) then
-c go to 184
-c endif
-c 185 continue
-c if (ymedi.gt.((0.5d0)*boxysize)) ymedi=ymedi-boxysize
-c if (ymedi.lt.((-0.5d0)*boxysize)) ymedi=ymedi+boxysize
-cC Condition for being inside the proper box
-c if ((ymedi.gt.((0.5d0)*boxysize)).or.
-c & (ymedi.lt.((-0.5d0)*boxysize))) then
-c go to 185
-c endif
-c 186 continue
-c if (zmedi.gt.((0.5d0)*boxzsize)) zmedi=zmedi-boxzsize
-c if (zmedi.lt.((-0.5d0)*boxzsize)) zmedi=zmedi+boxzsize
-cC Condition for being inside the proper box
-c if ((zmedi.gt.((0.5d0)*boxzsize)).or.
-c & (zmedi.lt.((-0.5d0)*boxzsize))) then
-c go to 186
-c endif
xmedi=mod(xmedi,boxxsize)
if (xmedi.lt.0) xmedi=xmedi+boxxsize
ymedi=mod(ymedi,boxysize)
if (yj.lt.0) yj=yj+boxysize
zj=mod(zj,boxzsize)
if (zj.lt.0) zj=zj+boxzsize
- dist_init=(xj-xi)**2+(yj-yi)**2+(zj-zi)**2
+ if ((zj.lt.0).or.(xj.lt.0).or.(yj.lt.0)) write (*,*) "CHUJ"
+ dist_init=(xj-xmedi)**2+(yj-ymedi)**2+(zj-zmedi)**2
xj_safe=xj
yj_safe=yj
zj_safe=zj
xj=xj_safe+xshift*boxxsize
yj=yj_safe+yshift*boxysize
zj=zj_safe+zshift*boxzsize
- dist_temp=(xj-xi)**2+(yj-yi)**2+(zj-zi)**2
+ dist_temp=(xj-xmedi)**2+(yj-ymedi)**2+(zj-zmedi)**2
if(dist_temp.lt.dist_init) then
dist_init=dist_temp
xj_temp=xj