debug for etube for too long wheightcard

diff --git a/PARAM/tube_carbonano2.parm b/PARAM/tube_carbonano2.parm
new file mode 100644 (file)
index 0000000..ea98cb1
--- /dev/null
+++ b/PARAM/tube_carbonano2.parm
@@ -0,0 +1,25 @@
+1.1970470 5.3667307 0 0 0 0 3.0000000
+1.5539975 5.6438808 0 0 0 0 3.0000000
+1.6679316 5.6689787 0 0 0 0 3.0000000
+1.6606077 5.9381499 0 0 0 0 3.0000000
+1.7428987 5.8625088 0 0 0 0 3.0000000
+1.7310307 5.9950466 0 0 0 0 3.0000000
+1.6322831 5.8318806 0 0 0 0 3.0000000
+1.5348705 5.4955850 0 0 0 0 3.0000000
+1.3603992 5.3937664 0 0 0 0 3.0000000
+1.3228511 5.4371481 0 0 0 0 3.0000000
+1.1970470 5.3667307 0 0 0 0 3.0000000
+1.0325602 5.5439558 0 0 0 0 3.0000000
+0.98513186 5.3780737 0 0 0 0 3.0000000
+0.97556829 5.3995867 0 0 0 0 3.0000000
+0.90197319 5.4184709 0 0 0 0 3.0000000
+0.77024281 5.4679136 0 0 0 0 3.0000000
+0.75456488 5.4686551 0 0 0 0 3.0000000
+1.1983876 5.3466215 0 0 0 0 3.0000000
+0.96779823 5.2968884 0 0 0 0 3.0000000
+0.92065424 5.3752089 0 0 0 0 3.0000000
+1.1218165 5.6721835 0 0 0 0 3.0000000
+1.6679316 5.7029562 0 0 0 0 3.0000000
+1.6606077 5.9355397 0 0 0 0 3.0000000
+1.3228511 5.4343948 0 0 0 0 3.0000000
+1.3228511 5.4343948 0 0 0 0 3.0000000

diff --git a/source/unres/CMakeLists.txt b/source/unres/CMakeLists.txt
index 2a48eda..fd62a89 100644 (file)
--- a/source/unres/CMakeLists.txt
+++ b/source/unres/CMakeLists.txt
@@ -72,6 +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 "-CB -g -ip -fpp" ) 
   set(FFLAGS1 "-fpp -c -O " ) 
   set(FFLAGS2 "-fpp -c -g -CA -CB ")
   set(FFLAGS3 "-fpp -c -g -O0 " )

diff --git a/source/unres/energy.f90 b/source/unres/energy.f90
index 565c695..4065e96 100644 (file)
--- a/source/unres/energy.f90
+++ b/source/unres/energy.f90
@@ -45,6 +45,7 @@
       real(kind=8),dimension(:,:,:),allocatable :: gacont      !(3,maxconts,maxres)
       integer,dimension(:),allocatable :: ishield_list
       integer,dimension(:,:),allocatable ::  shield_list
+      real(kind=8),dimension(:),allocatable :: enetube,enecavtube
 !                
 ! 12/26/95 - H-bonding contacts
 !      common /contacts_hb/ 
@@ -5184,6 +5185,9 @@
               usumsqder=usumsqder+ud(j)*uprod2   
             enddo
             estr=estr+uprod/usum
+             if (energy_dec) write (iout,*) &
+            "estr sc",i,iti,vbld(i+nres),vbldsc0(1,iti),diff,&
+            AKSC(1,iti),AKSC(1,iti)*diff*diff
             do j=1,3
              gradbx(j,i)=usumsqder/(usum*usum)*dc(j,i+nres)/vbld(i+nres)
             enddo
@@ -18327,7 +18331,7 @@ write(iout,*) 'Calling CHECK_ECARTIN else.'
 !C and r0 is the excluded size of nanotube (can be set to 0 if we want just a 
 !C simple Kihara potential
       subroutine calctube(Etube)
-      real(kind=8) :: vectube(3),enetube(nres*2)
+      real(kind=8),dimension(3) :: vectube
       real(kind=8) :: Etube,xtemp,xminact,yminact,& 
        ytemp,xmin,ymin,tub_r,rdiff,rdiff6,fac,positi, &
        sc_aa_tube,sc_bb_tube
@@ -18488,7 +18492,7 @@ write(iout,*) 'Calling CHECK_ECARTIN else.'
 !C and r0 is the excluded size of nanotube (can be set to 0 if we want just a 
 !C simple Kihara potential
       subroutine calctube2(Etube)
-      real(kind=8) :: vectube(3),enetube(nres*2)
+            real(kind=8),dimension(3) :: vectube
       real(kind=8) :: Etube,xtemp,xminact,yminact,&
        ytemp,xmin,ymin,tub_r,rdiff,rdiff6,fac,positi,fracinbuf,&
        sstube,ssgradtube,sc_aa_tube,sc_bb_tube
@@ -18725,8 +18729,8 @@ write(iout,*) 'Calling CHECK_ECARTIN else.'
         end subroutine calctube2
 !=====================================================================================================================================
       subroutine calcnano(Etube)
-      real(kind=8) :: vectube(3),enetube(nres*2), &
-      enecavtube(nres*2)
+      real(kind=8),dimension(3) :: vectube
+      
       real(kind=8) :: Etube,xtemp,xminact,yminact,&
        ytemp,xmin,ymin,tub_r,rdiff,rdiff6,fac,denominator,faccav,&
        sc_aa_tube,sc_bb_tube,zmin,ztemp,zminact
@@ -18826,7 +18830,7 @@ write(iout,*) 'Calling CHECK_ECARTIN else.'
 !C         fac=fac+faccav
 !C 667     continue
          endif
-
+          if (energy_dec) write(iout,*),i,rdiff,enetube(i),enecavtube(i)
         do j=1,3
         gg_tube(j,i-1)=gg_tube(j,i-1)+vectube(j)*fac/2.0d0
         gg_tube(j,i)=gg_tube(j,i)+vectube(j)*fac/2.0d0
@@ -18929,6 +18933,7 @@ write(iout,*) 'Calling CHECK_ECARTIN else.'
           gg_tube_SC(j,i)=gg_tube_SC(j,i)+vectube(j)*fac
           gg_tube(j,i-1)=gg_tube(j,i-1)+vectube(j)*fac
          enddo
+          if (energy_dec) write(iout,*),i,rdiff,enetube(i+nres),enecavtube(i+nres)
         enddo
 
 
@@ -19552,6 +19557,9 @@ write(iout,*) 'Calling CHECK_ECARTIN else.'
       allocate(shield_list(50,nres))
       allocate(dyn_ss_mask(nres))
       allocate(fac_shield(nres))
+      allocate(enetube(nres*2))
+      allocate(enecavtube(nres*2))
+
 !(maxres)
       dyn_ss_mask(:)=.false.
 !----------------------

diff --git a/source/unres/io.f90 b/source/unres/io.f90
index 379978e..9c72f87 100644 (file)
--- a/source/unres/io.f90
+++ b/source/unres/io.f90
@@ -720,7 +720,7 @@
 !      integer :: rescode
 !      double precision x(maxvar)
       character(len=256) :: pdbfile
-      character(len=320) :: weightcard
+      character(len=480) :: weightcard
       character(len=80) :: weightcard_t!,ucase
 !      integer,dimension(:),allocatable :: itype_pdb   !(maxres)
 !      common /pizda/ itype_pdb