33 write (iout,'(a)') 'Error opening PDB file.'
stop
34 continue
-c print *,'Begin reading pdb data'
+c write (iout,*) 'Begin reading pdb data'
+c call flush(iout)
call readpdb
-c print *,'Finished reading pdb data'
+c write (iout,*) 'Finished reading pdb data'
+c call flush(iout)
if(me.eq.king.or..not.out1file)
& write (iout,'(a,i3,a,i3)')'nsup=',nsup,
& ' nstart_sup=',nstart_sup
open (ibond,file=bondname,status='old',readonly,shared)
call getenv_loc('THETPAR',thetname)
open (ithep,file=thetname,status='old',readonly,shared)
+#ifndef CRYST_THETA
+ call getenv_loc('THETPARPDB',thetname_pdb)
+ open (ithep_pdb,file=thetname_pdb,status='old',readonly,shared)
+#endif
call getenv_loc('ROTPAR',rotname)
open (irotam,file=rotname,status='old',readonly,shared)
+#ifndef CRYST_SC
+ call getenv_loc('ROTPARPDB',rotname_pdb)
+ open (irotam_pdb,file=rotname_pdb,status='old',readonly,shared)
+#endif
call getenv_loc('TORPAR',torname)
open (itorp,file=torname,status='old',readonly,shared)
call getenv_loc('TORDPAR',tordname)
call getenv_loc('THETPAR',thetname)
open (ithep,file=thetname,status='old',action='read')
c print *,"Processor",myrank," opened file ITHEP"
+#ifndef CRYST_THETA
+ call getenv_loc('THETPARPDB',thetname_pdb)
+ open (ithep_pdb,file=thetname_pdb,status='old',action='read')
+#endif
call getenv_loc('ROTPAR',rotname)
open (irotam,file=rotname,status='old',action='read')
c print *,"Processor",myrank," opened file IROTAM"
+#ifndef CRYST_SC
+ call getenv_loc('ROTPARPDB',rotname_pdb)
+ open (irotam_pdb,file=rotname_pdb,status='old',action='read')
+#endif
call getenv_loc('TORPAR',torname)
open (itorp,file=torname,status='old',action='read')
c print *,"Processor",myrank," opened file ITORP"
open (ibond,file=bondname,status='old')
call getenv_loc('THETPAR',thetname)
open (ithep,file=thetname,status='old')
+#ifndef CRYST_THETA
+ call getenv_loc('THETPARPDB',thetname_pdb)
+ open (ithep_pdb,file=thetname_pdb,status='old')
+#endif
call getenv_loc('ROTPAR',rotname)
open (irotam,file=rotname,status='old')
+#ifndef CRYST_SC
+ call getenv_loc('ROTPARPDB',rotname_pdb)
+ open (irotam_pdb,file=rotname_pdb,status='old')
+#endif
call getenv_loc('TORPAR',torname)
open (itorp,file=torname,status='old')
call getenv_loc('TORDPAR',tordname)
open (ibond,file=bondname,status='old',readonly)
call getenv_loc('THETPAR',thetname)
open (ithep,file=thetname,status='old',readonly)
+#ifndef CRYST_THETA
+ call getenv_loc('THETPARPDB',thetname_pdb)
+ print *,"thetname_pdb ",thetname_pdb
+ 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)
+#ifndef CRYST_SC
+ call getenv_loc('ROTPARPDB',rotname_pdb)
+ open (irotam_pdb,file=rotname_pdb,status='old',action='read')
+#endif
call getenv_loc('TORPAR',torname)
open (itorp,file=torname,status='old',readonly)
call getenv_loc('TORDPAR',tordname)
C
implicit real*8 (a-h,o-z)
include 'DIMENSIONS'
+#ifdef AMD64
+ integer*8 iseedi8
+#endif
#ifdef MPI
include 'mpif.h'
logical OKRandom, prng_restart
if (fg_rank.eq.0) then
seed=seed*(me+1)+1
#ifdef AMD64
- if(me.eq.king)
- & write (iout,*) 'MPI: node= ', me, ' iseed= ',iseed
- OKRandom = prng_restart(me,iseed)
+ iseedi8=dint(seed)
+ if(me.eq.king .or. .not. out1file)
+ & write (iout,*) 'MPI: node= ', me, ' iseed= ',iseedi8
+ write (*,*) 'MPI: node= ', me, ' iseed= ',iseedi8
+ OKRandom = prng_restart(me,iseedi8)
#else
do i=1,4
tmp=65536.0d0**(4-i)