X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2Freadrtns.F;h=34b73d9b186b3a411fcf64f0a35a0c770565c8a7;hb=4677231d37cbe20d360cd65e3942b48aa4b2fe26;hp=8f70874b6f849099d7a6671df9fe624201167327;hpb=2c3dd9c77c82dc9bafc7c0d450c65d164afb51e2;p=unres.git diff --git a/source/unres/src_MD/readrtns.F b/source/unres/src_MD/readrtns.F index 8f70874..34b73d9 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 @@ -1098,7 +1098,7 @@ c write (iout,*) "constr_dist",constr_dist,nstart_sup,nsup call hpb_partition endif c write (iout,*) "After read_dist_constr nhpb",nhpb - call flush(iout) +c call flush(iout) if (indpdb.eq.0 .and. modecalc.ne.2 .and. modecalc.ne.4 & .and. modecalc.ne.8 .and. modecalc.ne.9 .and. & modecalc.ne.10) then @@ -1813,6 +1813,9 @@ 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)')