X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2Freadrtns.F;h=4c1e4b9e9e3c85cab3805336973d714b432d05df;hb=cc6bfed2a73175fb7329acdd60f3d89d9f25afbb;hp=4d8eb72fe2e4a7a316c6d1c7a83b25dc013972d4;hpb=dbde27db51588de3334c01042d38d8ee5aac683c;p=unres.git diff --git a/source/unres/src_MD/readrtns.F b/source/unres/src_MD/readrtns.F index 4d8eb72..4c1e4b9 100644 --- a/source/unres/src_MD/readrtns.F +++ b/source/unres/src_MD/readrtns.F @@ -138,7 +138,7 @@ C Set up the time limit (caution! The time must be input in minutes!) call readi(controlcard,'MAXGEN',maxgen,10000) call readi(controlcard,'MAXOVERLAP',maxoverlap,1000) call readi(controlcard,"KDIAG",kdiag,0) - call readi(controlcard,"RESCALE_MODE",rescale_mode,1) + call readi(controlcard,"RESCALE_MODE",rescale_mode,2) if(me.eq.king .or. .not. out1file .and. fg_rank.eq.0) & write (iout,*) "RESCALE_MODE",rescale_mode split_ene=index(controlcard,'SPLIT_ENE').gt.0 @@ -930,8 +930,8 @@ C Assign initial virtual bond lengths vbld_inv(i)=vblinv enddo do i=2,nres-1 - vbld(i+nres)=dsc(itype(i)) - vbld_inv(i+nres)=dsc_inv(itype(i)) + vbld(i+nres)=dsc(iabs(itype(i))) + vbld_inv(i+nres)=dsc_inv(iabs(itype(i))) c write (iout,*) "i",i," itype",itype(i), c & " dsc",dsc(itype(i))," vbld",vbld(i),vbld(i+nres) enddo @@ -1151,6 +1151,7 @@ C initial geometry. enddo do i=2,nres-1 omeg(i)=-120d0*deg2rad + if (itype(i).le.0) omeg(i)=-omeg(i) enddo else if(me.eq.king.or..not.out1file) @@ -1813,6 +1814,9 @@ c---------------------------------------------------------------------------- call readi(minimcard,'MINFUN',minfun,maxmin) call reada(minimcard,'TOLF',tolf,1.0D-2) call reada(minimcard,'RTOLF',rtolf,1.0D-4) + print_min_stat=min0(index(minimcard,'PRINT_MIN_STAT'),1) + print_min_res=min0(index(minimcard,'PRINT_MIN_RES'),1) + print_min_ini=min0(index(minimcard,'PRINT_MIN_INI'),1) write (iout,'(/80(1h*)/20x,a/80(1h*))') & 'Options in energy minimization:' write (iout,'(4(a,i5),a,1pe14.5,a,1pe14.5)') @@ -2083,38 +2087,38 @@ C Get parameter filenames and open the parameter files. open (isidep,file=sidename,status='old') #else open(1,file=pref_orig(:ilen(pref_orig))//'.inp',status='old', - & readonly) + &action='read') open (9,file=prefix(:ilen(prefix))//'.intin',status='unknown') C open (18,file=prefix(:ilen(prefix))//'.entin',status='unknown') C Get parameter filenames and open the parameter files. call getenv_loc('BONDPAR',bondname) - open (ibond,file=bondname,status='old',readonly) + open (ibond,file=bondname,status='old',action='read') call getenv_loc('THETPAR',thetname) - open (ithep,file=thetname,status='old',readonly) + open (ithep,file=thetname,status='old',action='read') #ifndef CRYST_THETA call getenv_loc('THETPARPDB',thetname_pdb) print *,"thetname_pdb ",thetname_pdb - open (ithep_pdb,file=thetname_pdb,status='old',readonly) + open (ithep_pdb,file=thetname_pdb,status='old',action='read') print *,ithep_pdb," opened" #endif call getenv_loc('ROTPAR',rotname) - open (irotam,file=rotname,status='old',readonly) + open (irotam,file=rotname,status='old',action='read') #ifndef CRYST_SC call getenv_loc('ROTPARPDB',rotname_pdb) - open (irotam_pdb,file=rotname_pdb,status='old',readonly) + open (irotam_pdb,file=rotname_pdb,status='old',action='read') #endif call getenv_loc('TORPAR',torname) - open (itorp,file=torname,status='old',readonly) + open (itorp,file=torname,status='old',action='read') call getenv_loc('TORDPAR',tordname) - open (itordp,file=tordname,status='old',readonly) + open (itordp,file=tordname,status='old',action='read') call getenv_loc('SCCORPAR',sccorname) - open (isccor,file=sccorname,status='old',readonly) + open (isccor,file=sccorname,status='old',action='read') call getenv_loc('FOURIER',fouriername) - open (ifourier,file=fouriername,status='old',readonly) + open (ifourier,file=fouriername,status='old',action='read') call getenv_loc('ELEPAR',elename) - open (ielep,file=elename,status='old',readonly) + open (ielep,file=elename,status='old',action='read') call getenv_loc('SIDEPAR',sidename) - open (isidep,file=sidename,status='old',readonly) + open (isidep,file=sidename,status='old',action='read') #endif #ifndef OLDSCP C @@ -2129,7 +2133,7 @@ C #elif (defined G77) open (iscpp,file=scpname,status='old') #else - open (iscpp,file=scpname,status='old',readonly) + open (iscpp,file=scpname,status='old',action='read') #endif #endif call getenv_loc('PATTERN',patname) @@ -2140,7 +2144,7 @@ C #elif (defined G77) open (icbase,file=patname,status='old') #else - open (icbase,file=patname,status='old',readonly) + open (icbase,file=patname,status='old',action='read') #endif #ifdef MPI C Open output file only for CG processes @@ -2195,6 +2199,7 @@ c print *,"Processor",myrank," fg_rank",fg_rank #if defined(AIX) || defined(PGI) if (me.eq.king .or. .not. out1file) & open(iout,file=outname,status='unknown') +c#define DEBUG #ifdef DEBUG if (fg_rank.gt.0) then write (liczba,'(i3.3)') myrank/nfgtasks @@ -2203,6 +2208,7 @@ c print *,"Processor",myrank," fg_rank",fg_rank & status='unknown') endif #endif +c#undef DEBUG if(me.eq.king) then open(igeom,file=intname,status='unknown',position='append') open(ipdb,file=pdbname,status='unknown') @@ -2214,14 +2220,17 @@ c1out open(iout,file=outname,status='unknown') #else if (me.eq.king .or. .not.out1file) & open(iout,file=outname,status='unknown') +c#define DEBUG #ifdef DEBUG if (fg_rank.gt.0) then + print "Processor",fg_rank," opening output file" write (liczba,'(i3.3)') myrank/nfgtasks write (ll,'(bz,i3.3)') fg_rank open(iout,file="debug"//liczba(:ilen(liczba))//"."//ll, & status='unknown') endif #endif +c#undef DEBUG if(me.eq.king) then open(igeom,file=intname,status='unknown',access='append') open(ipdb,file=pdbname,status='unknown')