From 79038a5092816eb9843e9cd91cd3517eaed101e8 Mon Sep 17 00:00:00 2001 From: Cezary Czaplewski Date: Mon, 21 May 2018 22:23:33 +0200 Subject: [PATCH] overlap only master FGPROCS>1 --- source/unres/src_MD/gen_rand_conf.F | 10 ++++++---- 1 file changed, 6 insertions(+), 4 deletions(-) diff --git a/source/unres/src_MD/gen_rand_conf.F b/source/unres/src_MD/gen_rand_conf.F index 6cc31ba..ad1269a 100644 --- a/source/unres/src_MD/gen_rand_conf.F +++ b/source/unres/src_MD/gen_rand_conf.F @@ -838,7 +838,8 @@ c & (ioverlap(j),j=1,ioverlap_last) C Check for SC-SC overlaps and mark residues c print *,'>>overlap_sc nnt=',nnt,' nct=',nct ind=0 - do i=iatsc_s,iatsc_e +c do i=iatsc_s,iatsc_e + do i=nnt,nct-1 itypi=itype(i) itypi1=itype(i+1) xi=c(1,nres+i) @@ -849,8 +850,9 @@ c print *,'>>overlap_sc nnt=',nnt,' nct=',nct dzi=dc_norm(3,nres+i) dsci_inv=dsc_inv(itypi) c - do iint=1,nint_gr(i) - do j=istart(i,iint),iend(i,iint) +c do iint=1,nint_gr(i) +c do j=istart(i,iint),iend(i,iint) + do j=i+2,nct ind=ind+1 itypj=itype(j) dscj_inv=dsc_inv(itypj) @@ -904,7 +906,7 @@ cd & rcomp,1.0/rij,rij_shift enddo endif enddo - enddo +c enddo enddo return end -- 1.7.9.5