X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2Fentmcm.F;h=e912ec5e2ffbb7478789133efb8fa02a0c74c778;hb=34d3ad3987785642be58fb2f26557d3314215577;hp=14576d54d8db96edf53f6f0219876dae06ba3fdd;hpb=f690e8b70bab14132839afebf080d4a28363b226;p=unres.git diff --git a/source/unres/src_MD-M/entmcm.F b/source/unres/src_MD-M/entmcm.F index 14576d5..e912ec5 100644 --- 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 - 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. @@ -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 - 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:' @@ -321,7 +324,7 @@ C-------------------------------------------------------------------------- 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')