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[unres.git]
/
source
/
unres
/
src_MD-M
/
entmcm.F
diff --git
a/source/unres/src_MD-M/entmcm.F
b/source/unres/src_MD-M/entmcm.F
index
14576d5
..
e912ec5
100644
(file)
--- a/
source/unres/src_MD-M/entmcm.F
+++ b/
source/unres/src_MD-M/entmcm.F
@@
-95,7
+95,9
@@
C----------------------------------------------------------------------------
C Print internal coordinates of the initial conformation
call intout
else
C Print internal coordinates of the initial conformation
call intout
else
- call gen_rand_conf(1,*20)
+ jeden=1
+ nrestmp=nres
+ call gen_rand_conf(jeden,nrestmp,*20)
endif
C----------------------------------------------------------------------------
C Compute and print initial energies.
endif
C----------------------------------------------------------------------------
C Compute and print initial energies.
@@
-263,7
+265,8
@@
C Decide whether to generate a random conformation or perturb the old one
if (print_mc.gt.0)
& write (iout,'(2a,i3)') 'Random-generated conformation',
& ' - chain regrown from residue',nstart_grow
if (print_mc.gt.0)
& write (iout,'(2a,i3)') 'Random-generated conformation',
& ' - chain regrown from residue',nstart_grow
- call gen_rand_conf(nstart_grow,*30)
+ nrestmp=nres
+ call gen_rand_conf(nstart_grow,nrestmp,*30)
endif
call geom_to_var(nvar,varia)
cd write (iout,'(a)') 'New variables:'
endif
call geom_to_var(nvar,varia)
cd write (iout,'(a)') 'New variables:'
@@
-321,7
+324,7
@@
C--------------------------------------------------------------------------
endif
C Check against conformation repetitions.
irep=conf_comp(varia,etot)
endif
C Check against conformation repetitions.
irep=conf_comp(varia,etot)
-#if defined(AIX) || defined(PGI)
+#if defined(AIX) || defined(PGI) || defined(CRAY)
open (istat,file=statname,position='append')
#else
open (istat,file=statname,access='append')
open (istat,file=statname,position='append')
#else
open (istat,file=statname,access='append')