Adam's corrections

[unres.git] / source / unres / src-HCD-5D / MREMD.F

diff --git a/source/unres/src-HCD-5D/MREMD.F b/source/unres/src-HCD-5D/MREMD.F
index 38db8a8..9191402 100644 (file)
--- a/source/unres/src-HCD-5D/MREMD.F
+++ b/source/unres/src-HCD-5D/MREMD.F
@@ -62,6 +62,7 @@ cold      integer nup(0:maxprocs),ndown(0:maxprocs)
      & ene_i_iex,xxx,tmp,econstr_temp_iex,econstr_temp_i
       integer iran_num
       double precision ran_number
+      integer i_econstr/20/
 
 cdeb      imin_itime_old=0
       ntwx_cache=0
@@ -186,8 +187,9 @@ cd           write (*,*) me," After broadcast: file_exist",file_exist
              do i=nnt,nct
               if (itype(i).ne.ntyp1) stdforcsc(i)=stdfsc(iabs(itype(i)))
      &                   *dsqrt(gamsc(iabs(itype(i))))
-             enddo
+              enddo
            endif
+
        endif
 
        if(me.eq.king) then
@@ -250,20 +252,20 @@ cd           write (*,*) me," After broadcast: file_exist",file_exist
               write (iout,'(a6,i4,a1,100i4)') "ndowna",il,":",
      &                    (ndowna(i,il),i=1,ndowna(0,il))
              enddo
+
              stdfp=dsqrt(2*Rb*t_bath/d_time)
              do i=1,ntyp
                stdfsc(i)=dsqrt(2*Rb*t_bath/d_time)
              enddo
              if (lang.gt.0 .and. .not.surfarea) then
-               do i=nnt,nct-1
-                 stdforcp(i)=stdfp*dsqrt(gamp)
-               enddo
+             do i=nnt,nct-1
+               stdforcp(i)=stdfp*dsqrt(gamp)
+             enddo
              do i=nnt,nct
               if (itype(i).ne.ntyp1) stdforcsc(i)=stdfsc(iabs(itype(i)))
      &                   *dsqrt(gamsc(iabs(itype(i))))
-               enddo
-             endif
-
+             enddo
+         endif
         ELSE IF (.not.(rest.and.file_exist)) THEN
          do il=1,remd_m(1)
           ifirst(il)=il
@@ -319,7 +321,7 @@ cd       print *,'ttt',me,remd_tlist,(remd_t(i),i=1,nrep)
           iset=i2set(me)
           if(me.eq.king.or..not.out1file) 
      &     write(iout,*) me,"iset=",iset,"t_bath=",t_bath
-          call flush(iout)
+c          call flush(iout)
        endif        
 c
        stdfp=dsqrt(2*Rb*t_bath/d_time)
@@ -721,7 +723,7 @@ ctime           call flush(iout)
                write(iout,*) "MIN ii_write=",ii_write
              endif
             endif
-           call flush(iout)
+c           call flush(iout)
         endif
         if (synflag) then
 c Update the time safety limiy
@@ -855,7 +857,7 @@ cd end
           time05=MPI_WTIME()
           if (me.eq.king .or. .not. out1file) then
             write(iout,*) 'REMD writing traj time=',time05-time04
-            call flush(iout)
+c            call flush(iout)
           endif
 
 
@@ -1089,12 +1091,12 @@ cd            write(iout,*) "i_dir=",i_dir
                iex=i_index(i_temp1,i_mult1,i_iset1,i_mset1)
 c 9/1/17 AL: Correction; otherwise the restraint energies are mis-assigned 
 c       on failed replica exchange attempt
-               econstr_temp_i=remd_ene(20,i)
-               econstr_temp_iex=remd_ene(20,iex)
+               econstr_temp_i=remd_ene(i_econstr,i)
+               econstr_temp_iex=remd_ene(i_econstr,iex)
 c 9/11/17 AL: Adaptive sampling (temperature dependent restraints potentials)
                if (adaptive) then
-                 remd_ene(20,i)=remd_ene(n_ene+5,i)
-                 remd_ene(20,iex)=remd_ene(n_ene+6,iex)
+                 remd_ene(i_econstr,i)=remd_ene(n_ene+5,i)
+                 remd_ene(i_econstr,iex)=remd_ene(n_ene+6,iex)
                endif
             elseif(i_dir.eq.2 .and. mset(i_iset+1).gt.0)then
 
@@ -1103,10 +1105,10 @@ c 9/11/17 AL: Adaptive sampling (temperature dependent restraints potentials)
                i_iset1=i_iset+1
                i_mset1=iran_num(1,mset(i_iset1))
                iex=i_index(i_temp1,i_mult1,i_iset1,i_mset1)
-               econstr_temp_i=remd_ene(20,i)
-               econstr_temp_iex=remd_ene(20,iex)
-               remd_ene(20,i)=remd_ene(n_ene+3,i)
-               remd_ene(20,iex)=remd_ene(n_ene+4,iex)
+               econstr_temp_i=remd_ene(i_econstr,i)
+               econstr_temp_iex=remd_ene(i_econstr,iex)
+               remd_ene(i_econstr,i)=remd_ene(n_ene+3,i)
+               remd_ene(i_econstr,iex)=remd_ene(n_ene+4,iex)
 
             elseif(remd_m(i_temp+1).gt.0.and.mset(i_iset+1).gt.0)then
 
@@ -1115,14 +1117,14 @@ c 9/11/17 AL: Adaptive sampling (temperature dependent restraints potentials)
                i_iset1=i_iset+1
                i_mset1=iran_num(1,mset(i_iset1))
                iex=i_index(i_temp1,i_mult1,i_iset1,i_mset1)
-               econstr_temp_i=remd_ene(20,i)
-               econstr_temp_iex=remd_ene(20,iex)
+               econstr_temp_i=remd_ene(i_econstr,i)
+               econstr_temp_iex=remd_ene(i_econstr,iex)
                if (adaptive) then
-                 remd_ene(20,i)=remd_ene(n_ene+7,i)
-                 remd_ene(20,iex)=remd_ene(n_ene+8,iex)
+                 remd_ene(i_econstr,i)=remd_ene(n_ene+7,i)
+                 remd_ene(i_econstr,iex)=remd_ene(n_ene+8,iex)
                else
-                 remd_ene(20,i)=remd_ene(n_ene+3,i)
-                 remd_ene(20,iex)=remd_ene(n_ene+4,iex)
+                 remd_ene(i_econstr,i)=remd_ene(n_ene+3,i)
+                 remd_ene(i_econstr,iex)=remd_ene(n_ene+4,iex)
                endif
             else
                goto 444 
@@ -1222,8 +1224,8 @@ cd              write(iout,'(2i4,a6,2f12.5)') i,iex,' delta',delta,xxx
               else
                remd_ene(0,iex)=ene_iex_iex
                remd_ene(0,i)=ene_i_i
-               remd_ene(20,iex)=econstr_temp_iex
-               remd_ene(20,i)=econstr_temp_i
+               remd_ene(i_econstr,iex)=econstr_temp_iex
+               remd_ene(i_econstr,i)=econstr_temp_i
               endif
 
 cd      do il=1,nset
@@ -1259,7 +1261,7 @@ c-------------------------------------
               enddo
              endif
 
-             call flush(iout)
+c             call flush(iout)
 
 cd              write (iout,'(a6,100i4)') "ifirst",
 cd     &                    (ifirst(i),i=1,remd_m(1))
@@ -1305,7 +1307,6 @@ co     &    " rescaling weights with temperature",t_bath
          do i=1,ntyp
            stdfsc(i)=dsqrt(2*Rb*t_bath/d_time)
          enddo
-
 c Compute the standard deviations of stochastic forces for Langevin dynamics
 c if the friction coefficients do not depend on surface area
          if (lang.gt.0 .and. .not.surfarea) then
@@ -1317,11 +1318,11 @@ c if the friction coefficients do not depend on surface area
      &                   *dsqrt(gamsc(iabs(itype(i))))
            enddo
          endif
-cde         write(iout,*) 'REMD after',me,t_bath
+cde           write(iout,*) 'REMD after',me,t_bath
            time08=MPI_WTIME()
            if (me.eq.king .or. .not. out1file) then
             write(iout,*) 'REMD exchange time=',time08-time00
-            call flush(iout)
+c            call flush(iout)
            endif
         endif
       enddo