Merge branch 'devel' of mmka:unres into devel

diff --git a/source/wham/src-M/enecalc1.F b/source/wham/src-M/enecalc1.F
index 8e4fa74..16ae771 100644 (file)
--- a/source/wham/src-M/enecalc1.F
+++ b/source/wham/src-M/enecalc1.F
@@ -35,7 +35,7 @@
       double precision tole /1.0d-1/
       integer i,itj,ii,iii,j,k,l,licz
       integer ir,ib,ipar,iparm
-      integer iscor,islice
+      integer iscor,islice,scount_buff(0:99)
       real*4 csingle(3,maxres2)
       double precision energ
       double precision temp
@@ -270,12 +270,15 @@ c     &   " snk",snk_p(iR,ib,ipar)
   121   continue
       enddo   
 #ifdef MPI
-      scount(me)=iii 
-      write (iout,*) "Me",me," scount",scount(me)
+      scount_buff(me)=iii 
+      write (iout,*) "Me",me," scount_buff",scount_buff(me)
       call flush(iout)
 c  Master gathers updated numbers of conformations written by all procs.
-      call MPI_AllGather( scount(me), 1, MPI_INTEGER, scount(0), 1, 
+c      call MPI_AllGather(MPI_IN_PLACE,1,MPI_DATATYPE_NULL,scount(0),1,
+c     &  MPI_INTEGER, WHAM_COMM, IERROR)
+      call MPI_AllGather( scount_buff(me), 1, MPI_INTEGER, scount(0), 1,
      &  MPI_INTEGER, WHAM_COMM, IERROR)
+
       indstart(0)=1
       indend(0)=scount(0)
       do i=1, Nprocs-1
@@ -361,7 +364,7 @@ c------------------------------------------------------------------------------
       double precision energ
       integer ilen,iroof
       external ilen,iroof
-      integer ir,ib,iparm
+      integer ir,ib,iparm, scount_buff(0:99)
       integer isecstr(maxres)
       write (licz2,'(bz,i2.2)') islice
       call opentmp(islice,ientout,bprotfile_temp)

diff --git a/source/wham/src-M/energy_p_new.F b/source/wham/src-M/energy_p_new.F
index 8f932cc..cac8518 100644 (file)
--- a/source/wham/src-M/energy_p_new.F
+++ b/source/wham/src-M/energy_p_new.F
@@ -3179,8 +3179,8 @@ C
      & delthe0,sig0inv,sigtc,sigsqtc,delthec,it
       double precision y(2),z(2)
       delta=0.02d0*pi
-      time11=dexp(-2*time)
-      time12=1.0d0
+c      time11=dexp(-2*time)
+c      time12=1.0d0
       etheta=0.0D0
 c      write (iout,*) "nres",nres
 c     write (*,'(a,i2)') 'EBEND ICG=',icg
@@ -3206,8 +3206,8 @@ C Zero the energy function and its derivative at 0 or pi.
         if (i.gt.3 .and. itype(i-2).ne.ntyp1) then
 #ifdef OSF
           phii=phi(i)
-          icrc=0
-          call proc_proc(phii,icrc)
+c          icrc=0
+c          call proc_proc(phii,icrc)
           if (icrc.eq.1) phii=150.0
 #else
           phii=phi(i)
@@ -3221,8 +3221,8 @@ C Zero the energy function and its derivative at 0 or pi.
         if (i.lt.nres .and. itype(i).ne.ntyp1) then
 #ifdef OSF
           phii1=phi(i+1)
-          icrc=0
-          call proc_proc(phii1,icrc)
+c          icrc=0
+c          call proc_proc(phii1,icrc)
           if (icrc.eq.1) phii1=150.0
           phii1=pinorm(phii1)
           z(1)=cos(phii1)
@@ -3290,7 +3290,7 @@ c     &    rad2deg*phii,rad2deg*phii1,ethetai
         if (i.gt.3) gloc(i-3,icg)=gloc(i-3,icg)+wang*E_tc*dthetg1
         if (i.lt.nres) gloc(i-2,icg)=gloc(i-2,icg)+wang*E_tc*dthetg2
         gloc(nphi+i-2,icg)=wang*(E_theta+E_tc*dthett)
- 1215   continue
+c 1215   continue
       enddo
 C Ufff.... We've done all this!!! 
       return
@@ -3433,7 +3433,9 @@ C
       etheta=0.0D0
 c      write (iout,*) "ithetyp",(ithetyp(i),i=1,ntyp1)
       do i=ithet_start,ithet_end
-        if (itype(i-1).eq.ntyp1) cycle
+c        if (itype(i-1).eq.ntyp1) cycle
+        if ((itype(i-1).eq.ntyp1).or.(itype(i-2).eq.ntyp1).or.
+     &(itype(i).eq.ntyp1)) cycle
         if (iabs(itype(i+1)).eq.20) iblock=2
         if (iabs(itype(i+1)).ne.20) iblock=1
         dethetai=0.0d0
@@ -3445,7 +3447,7 @@ c      write (iout,*) "ithetyp",(ithetyp(i),i=1,ntyp1)
           coskt(k)=dcos(k*theti2)
           sinkt(k)=dsin(k*theti2)
         enddo
-        if (i.gt.3 .and. itype(i-2).ne.ntyp1) then
+        if (i.gt.3 .and. itype(i-3).ne.ntyp1) then
 #ifdef OSF
           phii=phi(i)
           if (phii.ne.phii) phii=150.0
@@ -3459,13 +3461,14 @@ c      write (iout,*) "ithetyp",(ithetyp(i),i=1,ntyp1)
           enddo
         else
           phii=0.0d0
-          ityp1=nthetyp+1
+c          ityp1=nthetyp+1
           do k=1,nsingle
+            ityp1=ithetyp((itype(i-2)))
             cosph1(k)=0.0d0
             sinph1(k)=0.0d0
           enddo 
         endif
-        if (i.lt.nres .and. itype(i).ne.ntyp1) then
+        if (i.lt.nres .and. itype(i+1).ne.ntyp1) then
 #ifdef OSF
           phii1=phi(i+1)
           if (phii1.ne.phii1) phii1=150.0
@@ -3480,7 +3483,8 @@ c      write (iout,*) "ithetyp",(ithetyp(i),i=1,ntyp1)
           enddo
         else
           phii1=0.0d0
-          ityp3=nthetyp+1
+c          ityp3=nthetyp+1
+          ityp3=ithetyp((itype(i)))
           do k=1,nsingle
             cosph2(k)=0.0d0
             sinph2(k)=0.0d0
@@ -3597,7 +3601,8 @@ c        call flush(iout)
         etheta=etheta+ethetai
         if (i.gt.3) gloc(i-3,icg)=gloc(i-3,icg)+wang*dephii
         if (i.lt.nres) gloc(i-2,icg)=gloc(i-2,icg)+wang*dephii1
-        gloc(nphi+i-2,icg)=wang*dethetai
+c        gloc(nphi+i-2,icg)=wang*dethetai
+        gloc(nphi+i-2,icg)=gloc(nphi+i-2,icg)+wang*dethetai
       enddo
       return
       end

diff --git a/source/wham/src-M/readrtns.F b/source/wham/src-M/readrtns.F
index 36c13b1..ded6c92 100644 (file)
--- a/source/wham/src-M/readrtns.F
+++ b/source/wham/src-M/readrtns.F
@@ -400,7 +400,7 @@ c-------------------------------------------------------------------------------
       external ilen,iroof
       double precision rmsdev,energia(0:max_ene),efree,eini,temp
       double precision prop(maxQ)
-      integer ntot_all(maxslice,0:maxprocs-1)
+      integer ntot_all(maxslice,0:maxprocs-1), maxslice_buff
       integer iparm,ib,iib,ir,nprop,nthr,npars
       double precision etot,time
       integer ixdrf,iret 
@@ -531,7 +531,13 @@ c DA scratchfile.
 
 #ifdef MPI
 c Check if everyone has the same number of conformations
-      call MPI_Allgather(stot(1),maxslice,MPI_INTEGER,
+
+c      call MPI_ALLgather(MPI_IN_PLACE,stot(1),MPI_DATATYPE_NULL,
+c     &  ntot_all(1,0),maxslice,MPI_INTEGER,MPI_Comm_World,IERROR)
+
+      maxslice_buff=maxslice
+
+      call MPI_Allgather(stot(1),maxslice_buff,MPI_INTEGER,
      &  ntot_all(1,0),maxslice,MPI_INTEGER,MPI_Comm_World,IERROR)
       lerr=.false.
       do i=0,nprocs-1