From 692e3a1a84c499761a035b29d793a6552dbcd3eb Mon Sep 17 00:00:00 2001 From: Adam Sieradzan Date: Tue, 6 Aug 2019 13:19:26 +0200 Subject: [PATCH 1/1] correction of gen_rand_conf and preminim --- source/unres/CMakeLists.txt | 2 +- source/unres/MD.F90 | 2 ++ source/unres/geometry.F90 | 4 +++- source/unres/io_config.F90 | 2 ++ source/unres/minim.F90 | 5 +++-- 5 files changed, 11 insertions(+), 4 deletions(-) diff --git a/source/unres/CMakeLists.txt b/source/unres/CMakeLists.txt index 032dd7d..9540d68 100644 --- a/source/unres/CMakeLists.txt +++ b/source/unres/CMakeLists.txt @@ -72,7 +72,7 @@ if (Fortran_COMPILER_NAME STREQUAL "ifort") set (CMAKE_Fortran_FLAGS_RELEASE " ") set (CMAKE_Fortran_FLAGS_DEBUG "-O0 -g ") # set(FFLAGS0 "-fpp -c -O3 -ip " ) - set(FFLAGS0 "-O3 -ip -fpp -heap-arrays" ) + set(FFLAGS0 "-CB -g -ip -fpp -heap-arrays" ) # set(FFLAGS0 "-O0 -CB -CA -g" ) set(FFLAGS1 "-fpp -c -O " ) set(FFLAGS2 "-fpp -c -g -CA -CB ") diff --git a/source/unres/MD.F90 b/source/unres/MD.F90 index 0acdaf7..a3451ec 100644 --- a/source/unres/MD.F90 +++ b/source/unres/MD.F90 @@ -2513,8 +2513,10 @@ if (overlapsc) then print *, 'Calling OVERLAP_SC' call overlap_sc(fail) + print *,'after OVERLAP' endif if (searchsc) then + print *,'call SC_MOVE' call sc_move(2,nres-1,10,1d10,nft_sc,etot) print *,'SC_move',nft_sc,etot if(me.eq.king.or..not.out1file) & diff --git a/source/unres/geometry.F90 b/source/unres/geometry.F90 index 4a96b0f..70b6218 100644 --- a/source/unres/geometry.F90 +++ b/source/unres/geometry.F90 @@ -1409,7 +1409,7 @@ do ires=1,ioverlap_last i=ioverlap(ires) iti=iabs(itype(i,1)) - if (iti.ne.10) then + if ((iti.ne.10).and.(molnum(i).ne.5).and.(iti.ne.ntyp1)) then nsi=0 fail=.true. do while (fail.and.nsi.le.maxsi) @@ -1476,6 +1476,8 @@ ind=0 do i=iatsc_s,iatsc_e if (itype(i,molnum(i)).eq.ntyp1_molec(molnum(i))) cycle + if (molnum(i).eq.5) print *,"WTF",i,iatsc_s,iatsc_e + if (molnum(i).eq.5) cycle itypi=iabs(itype(i,molnum(i))) itypi1=iabs(itype(i+1,1)) xi=c(1,nres+i) diff --git a/source/unres/io_config.F90 b/source/unres/io_config.F90 index 0a1e048..c0ec0e0 100644 --- a/source/unres/io_config.F90 +++ b/source/unres/io_config.F90 @@ -4259,6 +4259,8 @@ ! elemode = 0 is orignal UNRES electrostatics ! elemode = 1 is "Momo" potentials in progress ! elemode = 2 is in development EVALD + + write (iout,*) TUBEmode,"TUBEMODE" if (TUBEmode.gt.0) then call reada(controlcard,"XTUBE",tubecenter(1),0.0d0) diff --git a/source/unres/minim.F90 b/source/unres/minim.F90 index a096a62..4d3115c 100644 --- a/source/unres/minim.F90 +++ b/source/unres/minim.F90 @@ -4366,7 +4366,7 @@ ! Don't do glycine or ends i=itype(res_pick,1) - if (i.eq.10 .or. i.eq.ntyp1) return + if (i.eq.10 .or. i.eq.ntyp1 .or. molnum(res_pick).eq.5) return ! Freeze everything (later will relax only selected side-chains) mask_r=.true. @@ -4383,7 +4383,8 @@ nres_moved=0 do i=2,nres-1 ! Don't do glycine (itype(j,1)==10) - if (itype(i,1).ne.10) then + if ((itype(i,1).ne.10).and.(itype(i,1).ne.ntyp1) & + .and.(molnum(i).ne.5)) then sc_dist=dist(nres+i,nres+res_pick) else sc_dist=sc_dist_cutoff -- 1.7.9.5