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Merge branch 'master' of mmka.chem.univ.gda.pl:unres
[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
2bea892
..
eef70b5
100644
(file)
--- a/
source/unres/src_MD-M/energy_p_new_barrier.F
+++ b/
source/unres/src_MD-M/energy_p_new_barrier.F
@@
-2395,7
+2395,11
@@
c if (i.gt. iatel_s+1 .and. i.lt.iatel_e+4) then
do k=1,2
mu(k,i-2)=Ub2(k,i-2)+b1(k,iti1)
enddo
do k=1,2
mu(k,i-2)=Ub2(k,i-2)+b1(k,iti1)
enddo
-cd write (iout,*) 'mu ',mu(:,i-2)
+cd write (iout,*) 'mu ',mu(:,i-2),i-2
+cd write (iout,*) 'b1 ',b1(:,iti1),i-2
+cd write (iout,*) 'Ub2 ',Ub2(:,i-2),i-2
+cd write (iout,*) 'Ug ',Ug(:,:,i-2),i-2
+cd write (iout,*) 'b2 ',b2(:,itortyp(itype(i))),i-2
cd write (iout,*) 'mu1',mu1(:,i-2)
cd write (iout,*) 'mu2',mu2(:,i-2)
if (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or.wcorr6.gt.0.0d0)
cd write (iout,*) 'mu1',mu1(:,i-2)
cd write (iout,*) 'mu2',mu2(:,i-2)
if (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or.wcorr6.gt.0.0d0)
@@
-4245,7
+4249,7
@@
c
& "estr1",i,gnmr1(vbld(i),-1.0d0,distchainmax)
else
diff = vbld(i)-vbldp0
& "estr1",i,gnmr1(vbld(i),-1.0d0,distchainmax)
else
diff = vbld(i)-vbldp0
- if (energy_dec) write (iout,*)
+ if (energy_dec) write (iout,'(a7,i5,4f7.3)')
& "estr bb",i,vbld(i),vbldp0,diff,AKP*diff*diff
estr=estr+diff*diff
do j=1,3
& "estr bb",i,vbld(i),vbldp0,diff,AKP*diff*diff
estr=estr+diff*diff
do j=1,3
@@
-4558,7
+4562,7
@@
C
sinkt(k)=dsin(k*theti2)
enddo
C if (i.gt.3) then
sinkt(k)=dsin(k*theti2)
enddo
C if (i.gt.3) then
- if (i.gt.3 .and. itype(imax0(i-3,1)).ne.ntyp1) then
+ if (i.gt.3 .and. itype(max0(i-3,1)).ne.ntyp1) then
#ifdef OSF
phii=phi(i)
if (phii.ne.phii) phii=150.0
#ifdef OSF
phii=phi(i)
if (phii.ne.phii) phii=150.0
@@
-5146,6
+5150,8
@@
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
+ if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
+ & 'escloc',i,sumene
c write (2,*) "i",i," escloc",sumene,escloc
#ifdef DEBUG
C
c write (2,*) "i",i," escloc",sumene,escloc
#ifdef DEBUG
C