introduction of shielding to cluster DEBUG mode

[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 8a2d035..3ad8f52 100644 (file)
--- a/source/unres/src_MD-M/energy_p_new_barrier.F
+++ b/source/unres/src_MD-M/energy_p_new_barrier.F
@@ -1107,7 +1107,7 @@ C------------------------------------------------------------------------
      &  escloc,wscloc,etors,wtor,etors_d,wtor_d,ehpb,wstrain,
      &  ecorr,wcorr,
      &  ecorr5,wcorr5,ecorr6,wcorr6,eel_loc,wel_loc,eello_turn3,wturn3,
-     &  eello_turn4,wturn4,eello_turn6,wturn6,esccor,wsccro,edihcnstr,
+     &  eello_turn4,wturn4,eello_turn6,wturn6,esccor,wsccor,edihcnstr,
      &  ethetacnstr,ebr*nss,Uconst,eliptran,wliptran,Eafmforc,
      &  etot
    10 format (/'Virtual-chain energies:'//
@@ -1780,6 +1780,7 @@ C lipbufthick is thickenes of lipid buffore
      &  +aa_aq(itypi,itypj)*(2.0d0-sslipi-sslipj)/2.0d0
       bb=bb_lip(itypi,itypj)*(sslipi+sslipj)/2.0d0
      &  +bb_aq(itypi,itypj)*(2.0d0-sslipi-sslipj)/2.0d0
+C      write(iout,*) "tu,", i,j,aa_lip(itypi,itypj),bb_lip(itypi,itypj)
 C      if (aa.ne.aa_aq(itypi,itypj)) write(63,'(2e10.5)')
 C     &(aa-aa_aq(itypi,itypj)),(bb-bb_aq(itypi,itypj))
 C      if (ssgradlipj.gt.0.0d0) print *,"??WTF??"
@@ -2056,6 +2057,7 @@ C lipbufthick is thickenes of lipid buffore
      &  +bb_aq(itypi,itypj)*(2.0d0-sslipi-sslipj)/2.0d0
 C      if (aa.ne.aa_aq(itypi,itypj)) write(63,'2e10.5') 
 C     &(aa-aa_aq(itypi,itypj)),(bb-bb_aq(itypi,itypj))
+C      write(iout,*) "tu,", i,j,aa,bb,aa_lip(itypi,itypj),sslipi,sslipj
       dist_init=(xj-xi)**2+(yj-yi)**2+(zj-zi)**2
       xj_safe=xj
       yj_safe=yj
@@ -3659,6 +3661,7 @@ C 13-go grudnia roku pamietnego...
       double precision unmat(3,3) /1.0d0,0.0d0,0.0d0,
      &                   0.0d0,1.0d0,0.0d0,
      &                   0.0d0,0.0d0,1.0d0/
+       integer xshift,yshift,zshift
 c          time00=MPI_Wtime()
 cd      write (iout,*) "eelecij",i,j
 c          ind=ind+1
@@ -5848,6 +5851,7 @@ C       Checking if it involves dummy (NH3+ or COO-) group
          if (itype(i-1).eq.ntyp1 .or. itype(i).eq.ntyp1) then
 C YES   vbldpDUM is the equlibrium length of spring for Dummy atom
         diff = vbld(i)-vbldpDUM
+        if (energy_dec) write(iout,*) "dum_bond",i,diff 
          else
 C NO    vbldp0 is the equlibrium lenght of spring for peptide group
         diff = vbld(i)-vbldp0
@@ -5861,6 +5865,7 @@ C NO    vbldp0 is the equlibrium lenght of spring for peptide group
 c        write (iout,'(i5,3f10.5)') i,(gradb(j,i-1),j=1,3)
 c        endif
       enddo
+      
       estr=0.5d0*AKP*estr+estr1
 c
 c 09/18/07 AL: multimodal bond potential based on AM1 CA-SC PMF's included
@@ -8720,7 +8725,7 @@ c     & ' eij',eij,' eesij',ees0pij,ees0mij,' and ',k,l
 c     & ,' fcont ',ekl,' eeskl',ees0pkl,ees0mkl,' energy=',ekont*ees,
 c     & 'gradcorr_long'
 C Calculate the multi-body contribution to energy.
-c      ecorr=ecorr+ekont*ees
+C      ecorr=ecorr+ekont*ees
 C Calculate multi-body contributions to the gradient.
       coeffpees0pij=coeffp*ees0pij
       coeffmees0mij=coeffm*ees0mij
@@ -11120,7 +11125,7 @@ C       do i=1,1
         if (itype(i).eq.ntyp1) cycle
 
         positi=(mod(((c(3,i)+c(3,i+1))/2.0d0),boxzsize))
-        if (positi.le.0) positi=positi+boxzsize
+        if (positi.le.0.0) positi=positi+boxzsize
 C        print *,i
 C first for peptide groups
 c for each residue check if it is in lipid or lipid water border area