include "COMMON.MPI"
integer ierror,errcode,status(MPI_STATUS_SIZE)
#endif
+ include "COMMON.CONTROL"
include "COMMON.IOUNITS"
include "COMMON.FREE"
include "COMMON.FFIELD"
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)
+ character*80 structure/'Structure'/
+ real*4 Fdimless(maxconf), Fdimless_buf(maxconf)
+ double precision energia(0:max_ene), totfree_buf(0:maxconf),
+ & entfac_buf(maxconf)
+ double precision buffer(maxconf)
do i=1,ncon
list_conf(i)=i
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)
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
do i=1,ncon
ii=i
#endif
-c write (iout,*) "i",i," ii",ii
+C write (iout,*) "i",i," ii",ii,"ib",ib,scount(me)
c call flush(iout)
- if (ib.eq.1) then
+c 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)
enddo
call int_from_cart1(.false.)
call etotal(energia(0),fT)
+ if (refstr) then
+c write (structure(9:),'(bz,i6.6)') i
+ call TMscore_sub(rmsdev,gdt_ts_tb(i),
+ & gdt_ha_tb(i),tmscore_tb(i),Structure,.false.)
+#ifdef DEBUG
+ write (iout,*) i,rmsdev,gdt_ts_tb(i),gdt_ha_tb(i),
+ & tmscore_tb(i)
+#endif
+ endif
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)
c call pdbout(totfree(i),16,i)
+c call flush(iout)
+c#define DEBUG
#ifdef DEBUG
- write (iout,*) i," energia",(energia(j),j=0,19)
- write (iout,*) "etot", etot
- write (iout,*) "ft(6)", ft(6)
+ write (iout,*) "conformation", i
+ call enerprint(energia(0),fT)
#endif
+c#undef DEBUG
do k=1,max_ene
enetb(k,i)=energia(k)
enddo
- endif
+c endif
evdw=enetb(1,i)
c write (iout,*) evdw
etot=energia(0)
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),
+c 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),
+c 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),
+c 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)
+c WRITE (iout,*) "Wychodze z call MPI_Gatherv (Propabl)"
+ if (refstr) then
+ do i=1,scount(me)
+ buffer(i)=gdt_ts_tb(i)
+ enddo
+ call MPI_Gatherv(buffer(1),scount(me),MPI_DOUBLE_PRECISION,
+ & gdt_ts_tb(1),scount(0),idispl(0),MPI_DOUBLE_PRECISION,Master,
+ & MPI_COMM_WORLD,IERROR)
+ do i=1,scount(me)
+ buffer(i)=gdt_ha_tb(i)
+ enddo
+ call MPI_Gatherv(buffer(1),scount(me),MPI_DOUBLE_PRECISION,
+ & gdt_ha_tb(1),scount(0),idispl(0),MPI_DOUBLE_PRECISION,Master,
+ & MPI_COMM_WORLD,IERROR)
+ do i=1,scount(me)
+ buffer(i)=tmscore_tb(i)
+ enddo
+ call MPI_Gatherv(buffer(1),scount(me),MPI_DOUBLE_PRECISION,
+ & tmscore_tb(1),scount(0),idispl(0),MPI_DOUBLE_PRECISION,Master,
+ & MPI_COMM_WORLD,IERROR)
+ endif
if (me.eq.Master) then
+c WRITE (iout,*) "me.eq.Master"
#endif
#ifdef DEBUG
write (iout,*) "The FDIMLESS array before sorting"
do i=1,ncon
-c write (iout,*) i,fdimless(i)
+ write (iout,'(2i5,4f10.5)') i,list_conf(i),fdimless(i),
+ & gdt_ts_tb(i),gdt_ha_tb(i),tmscore_tb(i)
enddo
#endif
+c WRITE (iout,*) "Wchodze do call mysort1"
call mysort1(ncon,Fdimless,list_conf)
+c WRITE (iout,*) "Wychodze z call mysort1"
#ifdef DEBUG
write (iout,*) "The FDIMLESS array after sorting"
do i=1,ncon
- write (iout,*) i,list_conf(i),fdimless(i)
+ write (iout,'(2i5,4f10.5)') i,list_conf(i),fdimless(i),
+ & gdt_ts_tb(i),gdt_ha_tb(i),tmscore_tb(i)
enddo
#endif
+c WRITE (iout,*) "Wchodze do petli i=1,ncon totfree(i)=fdimless(i)"
do i=1,ncon
totfree(i)=fdimless(i)
enddo
projects / unres.git / blobdiff