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NIE PEWNE ZMIANY ZWERYFIKUJ!!
[unres.git]
/
source
/
unres
/
src_MD-M
/
energy_p_new_barrier.F
diff --git
a/source/unres/src_MD-M/energy_p_new_barrier.F
b/source/unres/src_MD-M/energy_p_new_barrier.F
index
6df357a
..
b651f0a
100644
(file)
--- a/
source/unres/src_MD-M/energy_p_new_barrier.F
+++ b/
source/unres/src_MD-M/energy_p_new_barrier.F
@@
-296,6
+296,8
@@
C
energia(17)=estr
energia(20)=Uconst+Uconst_back
energia(21)=esccor
energia(17)=estr
energia(20)=Uconst+Uconst_back
energia(21)=esccor
+c Here are the energies showed per procesor if the are more processors
+c per molecule then we sum it up in sum_energy subroutine
c print *," Processor",myrank," calls SUM_ENERGY"
call sum_energy(energia,.true.)
c print *," Processor",myrank," left SUM_ENERGY"
c print *," Processor",myrank," calls SUM_ENERGY"
call sum_energy(energia,.true.)
c print *," Processor",myrank," left SUM_ENERGY"
@@
-2369,7
+2371,11
@@
c if (i .gt. iatel_s+2) then
enddo
c if (i.gt. iatel_s+1 .and. i.lt.iatel_e+4) then
if (i.gt. nnt+1 .and. i.lt.nct+1) then
enddo
c if (i.gt. iatel_s+1 .and. i.lt.iatel_e+4) then
if (i.gt. nnt+1 .and. i.lt.nct+1) then
- iti1 = itortyp(itype(i-1))
+ if (itype(i-1).le.ntyp) then
+ iti1 = itortyp(itype(i-1))
+ else
+ iti1=ntortyp+1
+ endif
else
iti1=ntortyp+1
endif
else
iti1=ntortyp+1
endif
@@
-2938,7
+2944,9
@@
cd & 1.0D0/dsqrt(rrmij),evdwij,eesij,
cd & xmedi,ymedi,zmedi,xj,yj,zj
if (energy_dec) then
cd & xmedi,ymedi,zmedi,xj,yj,zj
if (energy_dec) then
- write (iout,'(a6,2i5,0pf7.3)') 'evdw1',i,j,evdwij
+ write (iout,'(a6,2i5,0pf7.3,2i5,2e11.3)')
+ &'evdw1',i,j,evdwij
+ &,iteli,itelj,aaa,evdw1
write (iout,'(a6,2i5,0pf7.3)') 'ees',i,j,eesij
endif
write (iout,'(a6,2i5,0pf7.3)') 'ees',i,j,eesij
endif
@@
-3270,6
+3278,7
@@
cd write (iout,*) 'i',i,' j',j,' eel_loc_ij',eel_loc_ij
if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
& 'eelloc',i,j,eel_loc_ij
if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
& 'eelloc',i,j,eel_loc_ij
+c write (iout,*) a22,muij(1),a23,muij(2),a32,muij(3)
eel_loc=eel_loc+eel_loc_ij
C Partial derivatives in virtual-bond dihedral angles gamma
eel_loc=eel_loc+eel_loc_ij
C Partial derivatives in virtual-bond dihedral angles gamma
@@
-3956,8
+3965,9
@@
C Uncomment following three lines for Ca-p interactions
endif
evdwij=e1+e2
evdw2=evdw2+evdwij
endif
evdwij=e1+e2
evdw2=evdw2+evdwij
- if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
- & 'evdw2',i,j,evdwij
+ if (energy_dec) write (iout,'(a6,2i5,0pf7.3,2i3,3e11.3)')
+ & 'evdw2',i,j,evdwij,iteli,itypj,fac,aad(itypj,iteli),
+ & bad(itypj,iteli)
C
C Calculate contributions to the gradient in the virtual-bond and SC vectors.
C
C
C Calculate contributions to the gradient in the virtual-bond and SC vectors.
C
@@
-4611,14
+4621,14
@@
C propagation of chirality for glycine type
sinph1ph2(k,l)=scl-csl
enddo
enddo
sinph1ph2(k,l)=scl-csl
enddo
enddo
-c if (lprn) then
+ if (lprn) then
write (iout,*) "i",i," ityp1",ityp1," ityp2",ityp2,
& " ityp3",ityp3," theti2",theti2," phii",phii," phii1",phii1
write (iout,*) "i",i," ityp1",ityp1," ityp2",ityp2,
& " ityp3",ityp3," theti2",theti2," phii",phii," phii1",phii1
-c write (iout,*) "coskt and sinkt"
-c do k=1,nntheterm
-c write (iout,*) k,coskt(k),sinkt(k)
-c enddo
-c endif
+ write (iout,*) "coskt and sinkt"
+ do k=1,nntheterm
+ write (iout,*) k,coskt(k),sinkt(k)
+ enddo
+ endif
do k=1,ntheterm
ethetai=ethetai+aathet(k,ityp1,ityp2,ityp3,iblock)*sinkt(k)
dethetai=dethetai+0.5d0*k*aathet(k,ityp1,ityp2,ityp3,iblock)
do k=1,ntheterm
ethetai=ethetai+aathet(k,ityp1,ityp2,ityp3,iblock)*sinkt(k)
dethetai=dethetai+0.5d0*k*aathet(k,ityp1,ityp2,ityp3,iblock)
@@
-4701,8
+4711,8
@@
c endif
enddo
10 continue
c lprn1=.true.
enddo
10 continue
c lprn1=.true.
-c if (lprn1)
- write (iout,'(i2,3f8.1,9h ethetai ,f10.5)')
+ if (lprn1)
+ & write (iout,'(i2,3f8.1,9h ethetai ,f10.5)')
& i,theta(i)*rad2deg,phii*rad2deg,
& phii1*rad2deg,ethetai
c lprn1=.false.
& i,theta(i)*rad2deg,phii*rad2deg,
& phii1*rad2deg,ethetai
c lprn1=.false.
@@
-5048,7
+5058,7
@@
C
cosfac=dsqrt(cosfac2)
sinfac2=0.5d0/(1.0d0-costtab(i+1))
sinfac=dsqrt(sinfac2)
cosfac=dsqrt(cosfac2)
sinfac2=0.5d0/(1.0d0-costtab(i+1))
sinfac=dsqrt(sinfac2)
- it=itype(i)
+ it=iabs(itype(i))
if (it.eq.10) goto 1
c
C Compute the axes of tghe local cartesian coordinates system; store in
if (it.eq.10) goto 1
c
C Compute the axes of tghe local cartesian coordinates system; store in
@@
-5066,7
+5076,7
@@
C & dc_norm(3,i+nres)
y_prime(j) = (dc_norm(j,i) + dc_norm(j,i-1))*sinfac
enddo
do j = 1,3
y_prime(j) = (dc_norm(j,i) + dc_norm(j,i-1))*sinfac
enddo
do j = 1,3
- z_prime(j) = -uz(j,i-1)*dsign(1.0,dfloat(itype(i)))
+ z_prime(j) = -uz(j,i-1)*dsign(1.0d0,dfloat(itype(i)))
enddo
c write (2,*) "i",i
c write (2,*) "x_prime",(x_prime(j),j=1,3)
enddo
c write (2,*) "i",i
c write (2,*) "x_prime",(x_prime(j),j=1,3)
@@
-5148,7
+5158,8
@@
c & sumene4,
c & dscp1,dscp2,sumene
c sumene = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
escloc = escloc + sumene
c & dscp1,dscp2,sumene
c sumene = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
escloc = escloc + sumene
-c write (2,*) "i",i," escloc",sumene,escloc
+c write (2,*) "i",i," escloc",sumene,escloc,it,itype(i)
+c & ,zz,xx,yy
c#define DEBUG
#ifdef DEBUG
C
c#define DEBUG
#ifdef DEBUG
C
@@
-5280,9
+5291,9
@@
c & (dC_norm(j,i-1),j=1,3)," vbld_inv",vbld_inv(i+1),vbld_inv(i)
dZZ_Ci(k)=0.0d0
do j=1,3
dZZ_Ci(k)=dZZ_Ci(k)-uzgrad(j,k,2,i-1)
dZZ_Ci(k)=0.0d0
do j=1,3
dZZ_Ci(k)=dZZ_Ci(k)-uzgrad(j,k,2,i-1)
- & *dsign(1.0,dfloat(itype(i)))*dC_norm(j,i+nres)
+ & *dsign(1.0d0,dfloat(itype(i)))*dC_norm(j,i+nres)
dZZ_Ci1(k)=dZZ_Ci1(k)-uzgrad(j,k,1,i-1)
dZZ_Ci1(k)=dZZ_Ci1(k)-uzgrad(j,k,1,i-1)
- & *dsign(1.0,dfloat(itype(i)))*dC_norm(j,i+nres)
+ & *dsign(1.0d0,dfloat(itype(i)))*dC_norm(j,i+nres)
enddo
dXX_XYZ(k)=vbld_inv(i+nres)*(x_prime(k)-xx*dC_norm(k,i+nres))
enddo
dXX_XYZ(k)=vbld_inv(i+nres)*(x_prime(k)-xx*dC_norm(k,i+nres))
@@
-7999,7
+8010,7
@@
c----------------------------------------------------------------------------
include 'COMMON.GEO'
logical swap
double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2),
include 'COMMON.GEO'
logical swap
double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2),
- & auxvec1(2),auxvec2(1),auxmat1(2,2)
+ & auxvec1(2),auxvec2(2),auxmat1(2,2)
logical lprn
common /kutas/ lprn
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
logical lprn
common /kutas/ lprn
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC