X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2FMREMD.F;h=576e43dda288d438ed3d57ce0ba1837bad607749;hb=1606e1ed3e01fa02529bc9121a2583e4328ff69b;hp=9ddb9e9aa679f2c1c05e20a68cd438087d0aacf1;hpb=a3ef63eda7d771657cc2df1d275e0a03a5cc1966;p=unres.git diff --git a/source/unres/src_MD/MREMD.F b/source/unres/src_MD/MREMD.F index 9ddb9e9..576e43d 100644 --- a/source/unres/src_MD/MREMD.F +++ b/source/unres/src_MD/MREMD.F @@ -782,6 +782,7 @@ ctime call flush(iout) remd_t_bath(i)=remd_ene(n_ene+1,i) iremd_iset(i)=remd_ene(n_ene+2,i) enddo +#ifdef DEBUG if(lmuca) then co write(iout,*) 'REMD exchange temp,ene,elow,ehigh' do i=1,nodes @@ -795,20 +796,27 @@ co write(iout,*) 'REMD exchange temp,ene,elow,ehigh' write(iout,'(6f12.5)') (remd_ene(j,i),j=1,n_ene) enddo endif +#endif c------------------------------------- IF(.not.usampl.and.hremd.eq.0) THEN +#ifdef DEBUG write (iout,*) "Enter exchnge, remd_m",remd_m(1), & " nodes",nodes ctime call flush(iout) write (iout,*) "remd_m(1)",remd_m(1) +#endif do irr=1,remd_m(1) i=ifirst(iran_num(1,remd_m(1))) +#ifdef DEBUG write (iout,*) "i",i +#endif ctime call flush(iout) do ii=1,nodes-1 +#ifdef DEBUG write (iout,*) "i",i," nupa(0,i)",int(nupa(0,i)) +#endif if(i.gt.0.and.nupa(0,i).gt.0) then iex=i c if (i.eq.1 .and. int(nupa(0,i)).eq.1) then