X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fcluster%2Fwham%2Fsrc-M%2Fprobabl.F;h=4e5632e8bd96642d3935949727f9a686b51c5147;hb=1c3ad78852a0a2ad058457910934eb8ca35174a8;hp=293fb8fb2c10320a3470aafa95c2ba6f373776e2;hpb=a45ce81aae2c857c30b821e39e45a7a08356de4d;p=unres.git diff --git a/source/cluster/wham/src-M/probabl.F b/source/cluster/wham/src-M/probabl.F index 293fb8f..4e5632e 100644 --- a/source/cluster/wham/src-M/probabl.F +++ b/source/cluster/wham/src-M/probabl.F @@ -27,10 +27,11 @@ character*80 bxname character*2 licz1 character*5 ctemper - integer ilen + integer ilen,ijk external ilen - real*4 Fdimless(maxconf) - double precision energia(0:max_ene) + real*4 Fdimless(maxconf), Fdimless_buf(maxconf) + double precision energia(0:max_ene), totfree_buf(0:maxconf), + & entfac_buf(maxconf) do i=1,ncon list_conf(i)=i enddo @@ -41,7 +42,8 @@ c enddo write (iout,*) me," indstart",indstart(me)," indend",indend(me) call daread_ccoords(indstart(me),indend(me)) #endif -c write (iout,*) "ncon",ncon +C write (iout,*) "ncon",ncon +C call flush(iout) temper=1.0d0/(beta_h(ib)*1.987D-3) c write (iout,*) "ib",ib," beta_h",beta_h(ib)," temper",temper c quot=1.0d0/(T0*beta_h(ib)*1.987D-3) @@ -53,6 +55,7 @@ c quotl=quotl*quot c kfacl=kfacl*kfac c fT(l)=kfacl/(kfacl-1.0d0+quotl) c enddo +C#define DEBUG if (rescale_mode.eq.1) then quot=1.0d0/(T0*beta_h(ib)*1.987D-3) quotl=1.0d0 @@ -87,8 +90,8 @@ c enddo fT(l)=1.12692801104297249644d0/ & dlog(dexp(quotl)+dexp(-quotl)) enddo -c write (iout,*) 1.0d0/(beta_h(ib)*1.987D-3),ft -c call flush(iout) + write (iout,*) 1.0d0/(beta_h(ib)*1.987D-3),ft + call flush(iout) #if defined(FUNCTH) ft(6)=(320.0d0+80.0d0*dtanh((betaT-320.0d0)/80.0d0))/ & 320.0d0 @@ -113,36 +116,47 @@ c call flush(iout) do i=1,ncon ii=i #endif -c write (iout,*) "i",i," ii",ii -c call flush(iout) +C write (iout,*) "i",i," ii",ii,"ib",ib,scount(me) + call flush(iout) if (ib.eq.1) then do j=1,nres do k=1,3 c(k,j)=allcart(k,j,i) c(k,j+nres)=allcart(k,j+nres,i) +C write(iout,*) "coord",i,j,k,allcart(k,j,i),c(k,j), +C & c(k,j+nres),allcart(k,j+nres,i) enddo enddo +C write(iout,*) "out of j loop" +C call flush(iout) do k=1,3 c(k,nres+1)=c(k,1) c(k,nres+nres)=c(k,nres) enddo +C write(iout,*) "after nres+nres",nss_all(i) +C call flush(iout) nss=nss_all(i) do j=1,nss ihpb(j)=ihpb_all(j,i) jhpb(j)=jhpb_all(j,i) enddo call int_from_cart1(.false.) +C write(iout,*) "before etotal" +C call flush(iout) call etotal(energia(0),fT) totfree(i)=energia(0) + totfree_buf(i)=totfree(i) c write (iout,'(8f10.5)') ((c(l,k),l=1,3),k=1,nres) c write (iout,'(8f10.5)') ((c(l,k+nres),l=1,3),k=nnt,nct) -c call enerprint(energia(0),fT) + call enerprint(energia(0),fT) c call pdbout(totfree(i),16,i) +#define DEBUG #ifdef DEBUG - write (iout,*) i," energia",(energia(j),j=0,19) + write (iout,*) i," energia",(energia(j),j=0,max_ene) write (iout,*) "etot", etot write (iout,*) "ft(6)", ft(6) #endif +#undef DEBUG do k=1,max_ene enetb(k,i)=energia(k) enddo @@ -205,30 +219,52 @@ c#endif write (iout,*) "evdw2", wscp, evdw2 write (iout,*) "welec", ft(1),welec,ees write (iout,*) "evdw1", wvdwpp,evdw1 - write (iout,*) "ebe" ebe,wang + write (iout,*) "ebe", ebe,wang #endif Fdimless(i)=beta_h(ib)*etot+entfac(ii) + Fdimless_buf(i)=Fdimless(i) totfree(i)=etot + totfree_buf(i)=totfree(i) #ifdef DEBUG write (iout,*) "fdim calc", i,ii,ib, & 1.0d0/(1.987d-3*beta_h(ib)),totfree(i), & entfac(ii),Fdimless(i) #endif enddo ! i + + do ijk=1,maxconf + entfac_buf(ijk)=entfac(ijk) + Fdimless_buf(ijk)=Fdimless(ijk) + enddo + do ijk=0,maxconf + totfree_buf(ijk)=totfree(ijk) + enddo + + +c scount_buf=scount(me) +c scount_buf2=scount(0) + +c entfac_buf(indstart(me)+1)=entfac(indstart(me)+1) + #ifdef MPI - call MPI_Gatherv(Fdimless(1),scount(me), + WRITE (iout,*) "Wchodze do call MPI_Gatherv1 (Propabl)" + call MPI_Gatherv(Fdimless_buf(1),scount(me), & MPI_REAL,Fdimless(1), & scount(0),idispl(0),MPI_REAL,Master, & MPI_COMM_WORLD, IERROR) - call MPI_Gatherv(totfree(1),scount(me), + WRITE (iout,*) "Wchodze do call MPI_Gatherv2 (Propabl)" + call MPI_Gatherv(totfree_buf(1),scount(me), & MPI_DOUBLE_PRECISION,totfree(1), & scount(0),idispl(0),MPI_DOUBLE_PRECISION,Master, & MPI_COMM_WORLD, IERROR) - call MPI_Gatherv(entfac(indstart(me)+1),scount(me), + WRITE (iout,*) "Wchodze do call MPI_Gatherv3 (Propabl)" + call MPI_Gatherv(entfac_buf(indstart(me)+1),scount(me), & MPI_DOUBLE_PRECISION,entfac(1), & scount(0),idispl(0),MPI_DOUBLE_PRECISION,Master, & MPI_COMM_WORLD, IERROR) + WRITE (iout,*) "Wychodze z call MPI_Gatherv (Propabl)" if (me.eq.Master) then + WRITE (iout,*) "me.eq.Master" #endif #ifdef DEBUG write (iout,*) "The FDIMLESS array before sorting" @@ -236,13 +272,16 @@ c#endif c write (iout,*) i,fdimless(i) enddo #endif + WRITE (iout,*) "Wchodze do call mysort1" call mysort1(ncon,Fdimless,list_conf) -#ifdef DEBUG + WRITE (iout,*) "Wychodze z call mysort1" +C#ifdef DEBUG write (iout,*) "The FDIMLESS array after sorting" do i=1,ncon write (iout,*) i,list_conf(i),fdimless(i) enddo -#endif +c#endif + WRITE (iout,*) "Wchodze do petli i=1,ncon totfree(i)=fdimless(i)" do i=1,ncon totfree(i)=fdimless(i) enddo @@ -257,12 +296,13 @@ c write (iout,*) "qfree",qfree write (iout,*) "ncon", ncon,maxstr_proc do i=1,min0(ncon,maxstr_proc)-1 sumprob=sumprob+exp(-fdimless(i)+fdimless(1))/qfree -#ifdef DEBUG +C#ifdef DEBUG + write (iout,*) "tu szukaj ponizej 7" write (iout,*) i,ib,beta_h(ib), & 1.0d0/(1.987d-3*beta_h(ib)),list_conf(i), & totfree(list_conf(i)), & -entfac(list_conf(i)),fdimless(i),sumprob -#endif +C#endif if (sumprob.gt.prob_limit) goto 122 c if (sumprob.gt.1.00d0) goto 122 nlist=nlist+1