X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2Fthread.F;h=0c7cbf90cbed18348c40bb3c401bb9899adc8d06;hb=34d3ad3987785642be58fb2f26557d3314215577;hp=9f169a043c687bc271adc69ce07b2ff2e56e03e7;hpb=f690e8b70bab14132839afebf080d4a28363b226;p=unres.git diff --git a/source/unres/src_MD-M/thread.F b/source/unres/src_MD-M/thread.F index 9f169a0..0c7cbf9 100644 --- a/source/unres/src_MD-M/thread.F +++ b/source/unres/src_MD-M/thread.F @@ -146,14 +146,14 @@ cd call fitsq(rms,c(1,nnt),cref(1,nnt),nct-nnt+1,przes,obr, cd non_conv) cd write (iout,'(a,f10.5)') cd & 'Initial RMS deviation from reference structure:',rms - if (itype(nres).eq.21) then + if (itype(nres).eq.ntyp1) then do j=1,3 dcj=c(j,nres-2)-c(j,nres-3) c(j,nres)=c(j,nres-1)+dcj c(j,2*nres)=c(j,nres) enddo endif - if (itype(1).eq.21) then + if (itype(1).eq.ntyp1) then do j=1,3 dcj=c(j,4)-c(j,3) c(j,1)=c(j,2)-dcj @@ -527,7 +527,7 @@ c--------------------------------------------------------------------------- include "COMMON.NAMES" double precision energia(0:n_ene) -#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')