X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fenergy.F90;h=b8587fc355190bd4d6280e75ec8d8ade6d795bcc;hb=f458de69c692cc132fdb9adfa1a130fc33b35782;hp=63a76fb11c330f5f472172d0987d47bf6cdc4482;hpb=f7883bb11fc7df1ed921187999982670d26e6fa5;p=unres4.git diff --git a/source/unres/energy.F90 b/source/unres/energy.F90 index 63a76fb..b8587fc 100644 --- a/source/unres/energy.F90 +++ b/source/unres/energy.F90 @@ -400,12 +400,14 @@ if (nfgtasks.gt.1) then call MPI_Bcast(itime_mat,1,MPI_INT,king,FG_COMM,IERROR) endif + if (nres_molec(1).gt.0) then if (mod(itime_mat,imatupdate).eq.0) call make_SCp_inter_list ! write (iout,*) "after make_SCp_inter_list" if (mod(itime_mat,imatupdate).eq.0) call make_SCSC_inter_list ! write (iout,*) "after make_SCSC_inter_list" if (mod(itime_mat,imatupdate).eq.0) call make_pp_inter_list + endif ! write (iout,*) "after make_pp_inter_list" ! print *,'Processor',myrank,' calling etotal ipot=',ipot @@ -1915,7 +1917,7 @@ dGCLdOM1=0.0d0 dPOLdOM1=0.0d0 ! write (iout,*) "RWA", g_listscsc_start,g_listscsc_end,i,j - + if (nres_molec(1).eq.0) return do icont=g_listscsc_start,g_listscsc_end i=newcontlisti(icont) j=newcontlistj(icont) @@ -1951,7 +1953,7 @@ 'evdw',i,j,evdwij,' ss' ! if (energy_dec) write (iout,*) & ! 'evdw',i,j,evdwij,' ss' - do k=j+1,iend(i,iint) + do k=j+1,nres !C search over all next residues if (dyn_ss_mask(k)) then !C check if they are cysteins @@ -3448,6 +3450,7 @@ eel_loc=0.0d0 eello_turn3=0.0d0 eello_turn4=0.0d0 + if (nres_molec(1).eq.0) return ! if (icheckgrad.eq.1) then @@ -5061,14 +5064,19 @@ #ifdef NEWCORR gloc(nphi+i,icg)=gloc(nphi+i,icg)& -(gs13+gsE13+gsEE1)*wturn4& - *fac_shield(i)*fac_shield(j) + *fac_shield(i)*fac_shield(j) & + *((sslipi+sslipj)/2.0d0*lipscale+1.0d0) + gloc(nphi+i+1,icg)= gloc(nphi+i+1,icg)& -(gs23+gs21+gsEE2)*wturn4& - *fac_shield(i)*fac_shield(j) + *fac_shield(i)*fac_shield(j)& + *((sslipi+sslipj)/2.0d0*lipscale+1.0d0) gloc(nphi+i+2,icg)= gloc(nphi+i+2,icg)& -(gs32+gsE31+gsEE3)*wturn4& - *fac_shield(i)*fac_shield(j) + *fac_shield(i)*fac_shield(j)& + *((sslipi+sslipj)/2.0d0*lipscale+1.0d0) + !c gloc(nphi+i+1,icg)=gloc(nphi+i+1,icg)- !c & gs2 @@ -5394,6 +5402,7 @@ !d print '(a)','Enter ESCP' !d write (iout,*) 'iatscp_s=',iatscp_s,' iatscp_e=',iatscp_e ! do i=iatscp_s,iatscp_e + if (nres_molec(1).eq.0) return do icont=g_listscp_start,g_listscp_end i=newcontlistscpi(icont) j=newcontlistscpj(icont) @@ -19040,14 +19049,12 @@ chip1=chip(itypi) if (idssb(i).eq.newihpb(j) .and. & jdssb(i).eq.newjhpb(j)) found=.true. enddo -#ifndef CLUST -#ifndef WHAM +#if .not. defined(WHAM_RUN) && .not. defined(CLUSTER) ! write(iout,*) "found",found,i,j if (.not.found.and.fg_rank.eq.0) & write(iout,'(a15,f12.2,f8.1,2i5)') & "SSBOND_BREAK",totT,t_bath,idssb(i),jdssb(i) #endif -#endif enddo do i=1,newnss @@ -19057,21 +19064,22 @@ chip1=chip(itypi) if (newihpb(i).eq.idssb(j) .and. & newjhpb(i).eq.jdssb(j)) found=.true. enddo -#ifndef CLUST -#ifndef WHAM +#if .not. defined(WHAM_RUN) && .not. defined(CLUSTER) ! write(iout,*) "found",found,i,j if (.not.found.and.fg_rank.eq.0) & write(iout,'(a15,f12.2,f8.1,2i5)') & "SSBOND_FORM",totT,t_bath,newihpb(i),newjhpb(i) #endif -#endif enddo - +!#if .not. defined(WHAM_RUN) && .not. defined(CLUSTER) nss=newnss do i=1,nss idssb(i)=newihpb(i) jdssb(i)=newjhpb(i) enddo +!#else +! nss=0 +!#endif return end subroutine dyn_set_nss @@ -20551,10 +20559,10 @@ chip1=chip(itypi) !(3,3,2,maxres) ! allocateion of lists JPRDLA allocate(newcontlistppi(300*nres)) - allocate(newcontlistscpi(300*nres)) + allocate(newcontlistscpi(350*nres)) allocate(newcontlisti(300*nres)) allocate(newcontlistppj(300*nres)) - allocate(newcontlistscpj(300*nres)) + allocate(newcontlistscpj(350*nres)) allocate(newcontlistj(300*nres)) return @@ -22402,7 +22410,7 @@ chip1=chip(itypi) enddo call to_box(chead(1,1),chead(2,1),chead(3,1)) call to_box(chead(1,2),chead(2,2),chead(3,2)) - +! write(iout,*) "TEST",chead(1,1),chead(2,1),chead(3,1),dc_norm(k, i+nres),d1 ! distance ! Rsc_distance(k) = dabs(c(k, i+nres) - c(k, j+nres)) ! Rsc(k) = Rsc_distance(k) * Rsc_distance(k) @@ -22455,6 +22463,16 @@ chip1=chip(itypi) rij_shift = Rtail - sig + sig0ij IF (rij_shift.le.0.0D0) THEN evdw = 1.0D20 + if (evdw.gt.1.0d6) then + write (*,'(2(1x,a3,i3),7f7.2)') & + restyp(itype(i,1),1),i,restyp(itype(j,1),1),j,& + 1.0d0/rij,Rtail,Rhead,rij_shift, sig, sig0ij,sigsq + write(*,*) facsig,faceps1_inv,om1,chiom1,chi1 + write(*,*) "ANISO?!",chi1 +!evdwij,Fcav,Ecl,Egb,Epol,Fisocav,Elj,& +! Equad,evdwij+Fcav+eheadtail,evdw + endif + RETURN END IF sigder = -sig * sigsq @@ -22610,6 +22628,12 @@ chip1=chip(itypi) ! CALL energy_quad(istate,eheadtail,Ecl,Egb,Epol,Fisocav,Elj,Equad) END IF ! this endif ends the "catch the gly-gly" at the beggining of Fcav evdw = evdw + Fcav + eheadtail +! if (evdw.gt.1.0d6) then +! write (*,'(2(1x,a3,i3),3f6.2,10f16.7)') & +! restyp(itype(i,1),1),i,restyp(itype(j,1),1),j,& +! 1.0d0/rij,Rtail,Rhead,evdwij,Fcav,Ecl,Egb,Epol,Fisocav,Elj,& +! Equad,evdwij+Fcav+eheadtail,evdw +! endif IF (energy_dec) write (iout,'(2(1x,a3,i3),3f6.2,10f16.7)') & restyp(itype(i,1),1),i,restyp(itype(j,1),1),j,& @@ -22790,6 +22814,13 @@ chip1=chip(itypi) rij_shift = Rtail - sig + sig0ij IF (rij_shift.le.0.0D0) THEN evdw = 1.0D20 +! if (evdw.gt.1.0d6) then +! write (*,'(2(1x,a3,i3),6f6.2)') & +! restyp(itype(i,1),1),i,restyp(itype(j,1),1),j,& +! 1.0d0/rij,Rtail,Rhead,rij_shift, sig, sig0ij +!evdwij,Fcav,Ecl,Egb,Epol,Fisocav,Elj,& +! Equad,evdwij+Fcav+eheadtail,evdw +! endif RETURN END IF sigder = -sig * sigsq @@ -22898,7 +22929,12 @@ chip1=chip(itypi) ! eheadtail = 0.0d0 evdw = evdw + Fcav + eheadtail - +! if (evdw.gt.1.0d6) then +! write (*,'(2(1x,a3,i3),3f6.2,10f16.7)') & +! restyp(itype(i,1),1),i,restyp(itype(j,1),1),j,& +! 1.0d0/rij,Rtail,Rhead,evdwij,Fcav,Ecl,Egb,Epol,Fisocav,Elj,& +! Equad,evdwij+Fcav+eheadtail,evdw +! endif IF (energy_dec) write (iout,'(2(1x,a3,i3),3f6.2,10f16.7)') & restyp(itype(i,1),1),i,restyp(itype(j,1),1),j,& 1.0d0/rij,Rtail,Rhead,evdwij,Fcav,Ecl,Egb,Epol,Fisocav,Elj,& @@ -27584,8 +27620,10 @@ chip1=chip(itypi) zi=c(3,nres+i) call to_box(xi,yi,zi) do iint=1,nint_gr(i) +! print *,"is it wrong", iint,i do j=istart(i,iint),iend(i,iint) itypj=iabs(itype(j,1)) + if (energy_dec) write(iout,*) "LISTA ZAKRES",istart(i,iint),iend(i,iint),iatsc_s,iatsc_e if (itypj.eq.ntyp1) cycle xj=c(1,nres+j) yj=c(2,nres+j) @@ -27672,7 +27710,7 @@ chip1=chip(itypi) include 'mpif.h' real*8 :: xi,yi,zi,xj,yj,zj,xj_safe,yj_safe,zj_safe,xj_temp,yj_temp,zj_temp real*8 :: dist_init, dist_temp,r_buff_list - integer:: contlistscpi(250*nres),contlistscpj(250*nres) + integer:: contlistscpi(350*nres),contlistscpj(350*nres) ! integer :: newcontlistscpi(200*nres),newcontlistscpj(200*nres) integer i,j,itypi,itypj,subchap,xshift,yshift,zshift,iint,ilist_scp,g_ilist_scp integer displ(0:nprocs),i_ilist_scp(0:nprocs),ierr