From f19e9bc0fb51e29ecaa5427e39ebb182bd578a02 Mon Sep 17 00:00:00 2001 From: Adam Sieradzan Date: Mon, 7 Oct 2013 19:45:58 +0200 Subject: [PATCH] small correctian in wham --- source/cluster/wham/src/COMMON.SCCOR | 2 +- source/cluster/wham/src/main_clust.F | 9 +++++---- 2 files changed, 6 insertions(+), 5 deletions(-) diff --git a/source/cluster/wham/src/COMMON.SCCOR b/source/cluster/wham/src/COMMON.SCCOR index 0857cd8..b0ec6f3 100644 --- a/source/cluster/wham/src/COMMON.SCCOR +++ b/source/cluster/wham/src/COMMON.SCCOR @@ -6,7 +6,7 @@ cc Parameters of the SCCOR term integer nterm_sccor,isccortyp,nsccortyp,nlor_sccor common/sccor/v1sccor(maxterm_sccor,3,20,20), & v2sccor(maxterm_sccor,3,20,20), - & v0sccor(maxterm_sccor,20), + & v0sccor(ntyp,ntyp), & vlor1sccor(maxterm_sccor,20,20), & vlor2sccor(maxterm_sccor,20,20), & vlor3sccor(maxterm_sccor,20,20),gloc_sc(3,0:maxres2,10), diff --git a/source/cluster/wham/src/main_clust.F b/source/cluster/wham/src/main_clust.F index a0ae38f..4b6478a 100644 --- a/source/cluster/wham/src/main_clust.F +++ b/source/cluster/wham/src/main_clust.F @@ -23,7 +23,7 @@ C logical printang(max_cut) integer printpdb(max_cut) integer printmol2(max_cut) - character*240 lineh + character*240 lineh,scrachdir2d REAL CRIT(maxconf),MEMBR(maxconf) REAL CRITVAL(maxconf-1) INTEGER IA(maxconf),IB(maxconf) @@ -34,13 +34,13 @@ C DIMENSION NN(maxconf),DISNN(maxconf) LOGICAL FLAG(maxconf) integer i,j,k,l,m,n,len,lev,idum,ii,ind,ioffset,jj,icut,ncon, - & it,ncon_work,ind1 + & it,ncon_work,ind1,ilen double precision t1,t2,tcpu,difconf double precision varia(maxvar) double precision hrtime,mintime,sectime logical eof - + external ilen #ifdef MPI call MPI_Init( IERROR ) call MPI_Comm_rank( MPI_COMM_WORLD, me, IERROR ) @@ -164,7 +164,8 @@ c write (iout,'(2i4,i10,f10.5)') i,j,ind,DISS(IND) & scount(0),idispl(0),MPI_REAL,Master,MPI_COMM_WORLD, IERROR) if (me.eq.master) then #endif - open(80,file='/tmp/distance',form='unformatted') + scrachdir2d=scratchdir(:ilen(scratchdir))//'distance' + open(80,file=scrachdir2d,form='unformatted') do i=1,ndis write(80) diss(i) enddo -- 1.7.9.5