Merge branch 'prerelease-3.2.1' of mmka.chem.univ.gda.pl:unres into prerelease-3.2.1

Conflicts:
	source/unres/src_MD/intcartderiv.F

diff --git a/bin/cluster/unres_clustMD-mult_ifort_MPICH_E0LL2Y.exe b/bin/cluster/unres_clustMD-mult_ifort_MPICH_E0LL2Y.exe
index 89685df..4c0ef66 100755 (executable)
Binary files a/bin/cluster/unres_clustMD-mult_ifort_MPICH_E0LL2Y.exe and b/bin/cluster/unres_clustMD-mult_ifort_MPICH_E0LL2Y.exe differ

diff --git a/bin/unres/MD/unres-mult-symetr_ifort_MPICH_E0LL2Y.exe b/bin/unres/MD/unres-mult-symetr_ifort_MPICH_E0LL2Y.exe
index 3128072..95469a3 100755 (executable)
Binary files a/bin/unres/MD/unres-mult-symetr_ifort_MPICH_E0LL2Y.exe and b/bin/unres/MD/unres-mult-symetr_ifort_MPICH_E0LL2Y.exe differ

diff --git a/bin/unres/MD/unres_ifort_MPICH_E0LL2Y.exe b/bin/unres/MD/unres_ifort_MPICH_E0LL2Y.exe
index 0aff9aa..8442e63 100755 (executable)
Binary files a/bin/unres/MD/unres_ifort_MPICH_E0LL2Y.exe and b/bin/unres/MD/unres_ifort_MPICH_E0LL2Y.exe differ

diff --git a/bin/unres/MD/unres_ifort_single_E0LL2Y.exe b/bin/unres/MD/unres_ifort_single_E0LL2Y.exe
index 6578615..907c441 100755 (executable)
Binary files a/bin/unres/MD/unres_ifort_single_E0LL2Y.exe and b/bin/unres/MD/unres_ifort_single_E0LL2Y.exe differ

diff --git a/bin/unres/MINIM/unres_ifort_MIN_single_E0LL2Y.exe b/bin/unres/MINIM/unres_ifort_MIN_single_E0LL2Y.exe
index 23372d3..0c0f61c 100755 (executable)
Binary files a/bin/unres/MINIM/unres_ifort_MIN_single_E0LL2Y.exe and b/bin/unres/MINIM/unres_ifort_MIN_single_E0LL2Y.exe differ

diff --git a/source/cluster/wham/src-M/Makefile-MPICH-gfortran b/source/cluster/wham/src-M/Makefile-MPICH-gfortran
index a2fd689..962fce0 100644 (file)
--- a/source/cluster/wham/src-M/Makefile-MPICH-gfortran
+++ b/source/cluster/wham/src-M/Makefile-MPICH-gfortran
@@ -32,7 +32,7 @@ no_option:
 
 GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
        -DCLUST -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC
-GAB: BIN = ../../../../bin/cluster/unres_clustMD-mult_ifort_MPICH_GAB.exe
+GAB: BIN = ../../../../bin/cluster/unres_clustMD-mult_gfort_MPICH_GAB.exe
 GAB: ${object} xdrf/libxdrf.a
        cc -o compinfo compinfo.c
        ./compinfo | true
@@ -41,7 +41,7 @@ GAB: ${object} xdrf/libxdrf.a
 
 4P: CPPFLAGS = -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
        -DCLUST -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC
-4P: BIN = ../../../../bin/cluster/unres_clustMD-mult_ifort_MPICH_4P.exe
+4P: BIN = ../../../../bin/cluster/unres_clustMD-mult_gfort_MPICH_4P.exe
 4P: ${object} xdrf/libxdrf.a
        cc -o compinfo compinfo.c
        ./compinfo | true
@@ -50,7 +50,7 @@ GAB: ${object} xdrf/libxdrf.a
 
 E0LL2Y: CPPFLAGS = -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
        -DCLUST -DSPLITELE -DLANG0 
-E0LL2Y: BIN = ../../../../bin/cluster/unres_clustMD-mult_ifort_MPICH_E0LL2Y.exe
+E0LL2Y: BIN = ../../../../bin/cluster/unres_clustMD-mult_gfort_MPICH_E0LL2Y.exe
 E0LL2Y: ${object} xdrf/libxdrf.a
        cc -o compinfo compinfo.c
        ./compinfo | true

diff --git a/source/cluster/wham/src-M/Makefile-MPICH-ifort b/source/cluster/wham/src-M/Makefile-MPICH-ifort
index dc58838..1c9a07a 100644 (file)
--- a/source/cluster/wham/src-M/Makefile-MPICH-ifort
+++ b/source/cluster/wham/src-M/Makefile-MPICH-ifort
@@ -30,29 +30,29 @@ no_option:
 GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
        -DCLUST -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC
 GAB: BIN = ../../../../bin/cluster/unres_clustMD-mult_ifort_MPICH_GAB.exe
-GAB: ${object} xdrf/libxdrf.a
+GAB: ${objects} xdrf/libxdrf.a
        cc -o compinfo compinfo.c
        ./compinfo | true
        ${FC} ${FFLAGS} cinfo.f
-       $(FC) ${OPT} ${object} ${LIBS} -o ${BIN}
+       $(FC) ${OPT} ${objects} ${LIBS} -o ${BIN}
 
 4P: CPPFLAGS = -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
        -DCLUST -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC
 4P: BIN = ../../../../bin/cluster/unres_clustMD-mult_ifort_MPICH_4P.exe
-4P: ${object} xdrf/libxdrf.a
+4P: ${objects} xdrf/libxdrf.a
        cc -o compinfo compinfo.c
        ./compinfo | true
        ${FC} ${FFLAGS} cinfo.f
-       $(FC) ${OPT} ${object} ${LIBS} -o ${BIN}
+       $(FC) ${OPT} ${objects} ${LIBS} -o ${BIN}
 
 E0LL2Y: CPPFLAGS = -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
        -DCLUST -DSPLITELE -DLANG0 
 E0LL2Y: BIN = ../../../../bin/cluster/unres_clustMD-mult_ifort_MPICH_E0LL2Y.exe
-E0LL2Y: ${object} xdrf/libxdrf.a
+E0LL2Y: ${objects} xdrf/libxdrf.a
        cc -o compinfo compinfo.c
        ./compinfo | true
        ${FC} ${FFLAGS} cinfo.f
-       $(FC) ${OPT} ${object} ${LIBS} -o ${BIN}
+       $(FC) ${OPT} ${objects} ${LIBS} -o ${BIN}
 
 xdrf/libxdrf.a:
        cd xdrf && make

diff --git a/source/cluster/wham/src-M/xdrf/libxdrf.a b/source/cluster/wham/src-M/xdrf/libxdrf.a
index 38114bc..9ba25fe 100644 (file)
Binary files a/source/cluster/wham/src-M/xdrf/libxdrf.a and b/source/cluster/wham/src-M/xdrf/libxdrf.a differ

diff --git a/source/unres/src_CSA/geomout_min.F b/source/unres/src_CSA/geomout_min.F
index 5dab339..5385714 100644 (file)
--- a/source/unres/src_CSA/geomout_min.F
+++ b/source/unres/src_CSA/geomout_min.F
@@ -23,7 +23,7 @@ cmodel      write (iunit,'(a5,i6)') 'MODEL',1
      &           restyp(iti),hfrag(1,j)-1,
      &           restyp(itj),hfrag(2,j)-1,1,hfrag(2,j)-hfrag(1,j)
         else
-             write (iunit,'(a5,i5,1x,a1,i2,1x,a3,i7,2x,a3,i7,i3)') 
+           write (iunit,'(a5,i5,1x,a1,i2,1x,a3,i7,2x,a3,i7,i3,t76,i5)') 
      &           'HELIX',j,'H',j,
      &           restyp(iti),hfrag(1,j)-1,
      &           restyp(itj),hfrag(2,j)-1,1,hfrag(2,j)-hfrag(1,j)

diff --git a/source/unres/src_MD-M/DIMENSIONS b/source/unres/src_MD-M/DIMENSIONS
index 5131f4e..2b93b81 100644 (file)
--- a/source/unres/src_MD-M/DIMENSIONS
+++ b/source/unres/src_MD-M/DIMENSIONS
@@ -28,7 +28,7 @@ C Max number of symetric chains
       parameter (maxperm=120) 
 C Max. number of variables
       integer maxvar
-      parameter (maxvar=4*maxres)
+      parameter (maxvar=6*maxres)
 C Max. number of groups of interactions that a given SC is involved in
       integer maxint_gr
       parameter (maxint_gr=2)

diff --git a/source/unres/src_MD-M/cinfo.f b/source/unres/src_MD-M/cinfo.f
index db23899..b3595dd 100644 (file)
--- a/source/unres/src_MD-M/cinfo.f
+++ b/source/unres/src_MD-M/cinfo.f
@@ -1,31 +1,17 @@
 C DO NOT EDIT THIS FILE - IT HAS BEEN GENERATED BY COMPINFO.C
-<<<<<<< HEAD
-C 0 40360 9
+C 0 40376 2
       subroutine cinfo
       include 'COMMON.IOUNITS'
       write(iout,*)'++++ Compile info ++++'
-      write(iout,*)'Version 0.40360 build 9'
-      write(iout,*)'compiled Fri Jan 23 21:00:08 2015'
-      write(iout,*)'compiled by adam@mmka'
-=======
-C 0 40360 1
-      subroutine cinfo
-      include 'COMMON.IOUNITS'
-      write(iout,*)'++++ Compile info ++++'
-      write(iout,*)'Version 0.40360 build 1'
-      write(iout,*)'compiled Wed Jan  7 10:41:15 2015'
-      write(iout,*)'compiled by czarek@piasek4'
->>>>>>> 9a082c1ab203120d8e865971546d473fb146fcdc
+      write(iout,*)'Version 0.40376 build 2'
+      write(iout,*)'compiled Sun May 10 03:42:01 2015'
+      write(iout,*)'compiled by adam@piasek4'
       write(iout,*)'OS name:    Linux '
-      write(iout,*)'OS release: 3.2.0-72-generic '
+      write(iout,*)'OS release: 3.2.0-70-generic '
       write(iout,*)'OS version:',
-     & ' #107-Ubuntu SMP Thu Nov 6 14:24:01 UTC 2014 '
+     & ' #105-Ubuntu SMP Wed Sep 24 19:49:16 UTC 2014 '
       write(iout,*)'flags:'
-<<<<<<< HEAD
-      write(iout,*)'INSTALL_DIR = /users/software/mpich-1.2.7p1_int...'
-=======
       write(iout,*)'INSTALL_DIR = /users/software/mpich2-1.4.1p1_in...'
->>>>>>> 9a082c1ab203120d8e865971546d473fb146fcdc
       write(iout,*)'FC= ifort'
       write(iout,*)'OPT =  -O3 -ip '
       write(iout,*)'FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include '

diff --git a/source/unres/src_MD-M/geomout.F b/source/unres/src_MD-M/geomout.F
index 51fe4ad..d21b400 100644 (file)
--- a/source/unres/src_MD-M/geomout.F
+++ b/source/unres/src_MD-M/geomout.F
@@ -24,7 +24,7 @@ cmodel      write (iunit,'(a5,i6)') 'MODEL',1
      &           restyp(iti),hfrag(1,j)-1,
      &           restyp(itj),hfrag(2,j)-1,1,hfrag(2,j)-hfrag(1,j)
         else
-             write (iunit,'(a5,i5,1x,a1,i2,1x,a3,i7,2x,a3,i7,i3)') 
+           write (iunit,'(a5,i5,1x,a1,i2,1x,a3,i7,2x,a3,i7,i3,t76,i5)') 
      &           'HELIX',j,'H',j,
      &           restyp(iti),hfrag(1,j)-1,
      &           restyp(itj),hfrag(2,j)-1,1,hfrag(2,j)-hfrag(1,j)

diff --git a/source/unres/src_MD-M/initialize_p.F b/source/unres/src_MD-M/initialize_p.F
index bb049ab..ae884df 100644 (file)
--- a/source/unres/src_MD-M/initialize_p.F
+++ b/source/unres/src_MD-M/initialize_p.F
@@ -1097,7 +1097,7 @@ c        write (iout,*) "MPI_ROTAT2",MPI_ROTAT2
       ibond_start=2
       ibond_end=nres-1
       ibondp_start=nnt
-      ibondp_end=nct-1
+      ibondp_end=nct
       ivec_start=1
       ivec_end=nres-1
       iset_start=3

diff --git a/source/unres/src_MD/Makefile_single_ifort b/source/unres/src_MD/Makefile_single_ifort
index f1ca020..44fc475 100644 (file)
--- a/source/unres/src_MD/Makefile_single_ifort
+++ b/source/unres/src_MD/Makefile_single_ifort
@@ -3,6 +3,9 @@ FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include
 FFLAGS1 = -c -w -g -d2 -CA -CB -I$(INSTALL_DIR)/include
 FFLAGS2 = -c -w -g -O0 -I$(INSTALL_DIR)/include
 FFLAGSE = -c -w -O3 -ipo -ipo_obj  -opt_report -I$(INSTALL_DIR)/include
+FFLAGS = ${FFLAGS1}
+FFLAGS2 = ${FFLAGS1}
+FFLAGSE = ${FFLAGS1}
 
 CC = cc
 

diff --git a/source/unres/src_MD/checkder_p.F b/source/unres/src_MD/checkder_p.F
index fda3a7b..08b7a32 100644 (file)
--- a/source/unres/src_MD/checkder_p.F
+++ b/source/unres/src_MD/checkder_p.F
@@ -540,6 +540,8 @@ C        print *,i,omicron(1,i),omicron(2,i)
          tauangle(2,i+1)=beta(i-2,i-1,i,i+nres)
         endif
         endif
+c        write (2,*) "i",i,tauangle(1,i+1),tauangle(2,i+1),
+c     &     omicron(1,i),omicron(2,i)
         omeg(i)=beta(nres+i,i,maxres2,i+1)
         alph(i)=alpha(nres+i,i,maxres2)
         theta(i+1)=alpha(i-1,i,i+1)

diff --git a/source/unres/src_MD/cinfo.f b/source/unres/src_MD/cinfo.f
index aaefbc5..293f867 100644 (file)
--- a/source/unres/src_MD/cinfo.f
+++ b/source/unres/src_MD/cinfo.f
@@ -1,34 +1,33 @@
 C DO NOT EDIT THIS FILE - IT HAS BEEN GENERATED BY COMPINFO.C
-C 3 2 132
+C 3 2 162
       subroutine cinfo
       include 'COMMON.IOUNITS'
       write(iout,*)'++++ Compile info ++++'
-      write(iout,*)'Version 3.2 build 132'
-      write(iout,*)'compiled Mon Jan  5 06:40:38 2015'
+      write(iout,*)'Version 3.2 build 162'
+      write(iout,*)'compiled Sun May 10 03:06:38 2015'
       write(iout,*)'compiled by adam@piasek4'
       write(iout,*)'OS name:    Linux '
       write(iout,*)'OS release: 3.2.0-70-generic '
       write(iout,*)'OS version:',
      & ' #105-Ubuntu SMP Wed Sep 24 19:49:16 UTC 2014 '
       write(iout,*)'flags:'
-      write(iout,*)'INSTALL_DIR = /users/software/mpich2-1.0.7'
-      write(iout,*)'FC= gfortran'
-      write(iout,*)'OPT =  -O'
-      write(iout,*)'FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include'
-      write(iout,*)'FFLAGS1 = -c -I$(INSTALL_DIR)/include'
-      write(iout,*)'FFLAGS2 = -c -O0 -I$(INSTALL_DIR)/include'
-      write(iout,*)'FFLAGS3 = -c -O -I$(INSTALL_DIR)/include'
-      write(iout,*)'FFLAGSE = -c -O3 -I$(INSTALL_DIR)/include'
-      write(iout,*)'LIBS = -L$(INSTALL_DIR)/lib -lmpich -lpthread x...'
+      write(iout,*)'INSTALL_DIR = /users/software/mpich-1.2.7p1_int...'
+      write(iout,*)'FC= ifort'
+      write(iout,*)'OPT =  -O3 -ip '
+      write(iout,*)'FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include '
+      write(iout,*)'FFLAGS1 = -c  -g -CA -CB -I$(INSTALL_DIR)/inclu...'
+      write(iout,*)'FFLAGS2 = -c  -g -O0 -I$(INSTALL_DIR)/include  '
+      write(iout,*)'FFLAGSE = -c  -O3 -ipo  -opt_report -I$(INSTALL...'
+      write(iout,*)'LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdr...'
       write(iout,*)'ARCH = LINUX'
       write(iout,*)'PP = /lib/cpp -P'
       write(iout,*)'object = unres.o arcos.o cartprint.o chainbuild...'
-      write(iout,*)'GAB: CPPFLAGS = -DPROCOR -DLINUX -DG77 -DAMD64 ...'
-      write(iout,*)'GAB: BIN = ../../../bin/unres/MD/unres_gfort_MP...'
-      write(iout,*)'4P: CPPFLAGS = -DLINUX -DG77 -DAMD64 -DUNRES -D...'
-      write(iout,*)'4P: BIN = ../../../bin/unres/MD/unres_gfort_MPI...'
-      write(iout,*)'E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DG77 -DAMD...'
-      write(iout,*)'E0LL2Y: BIN = ../../../bin/unres/MD/unres_gfort...'
+      write(iout,*)'GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 ...'
+      write(iout,*)'GAB: BIN = ../../../bin/unres/MD/unres_ifort_MP...'
+      write(iout,*)'4P: CPPFLAGS = -DLINUX -DPGI -DAMD64 -DUNRES -D...'
+      write(iout,*)'4P: BIN = ../../../bin/unres/MD/unres_ifort_MPI...'
+      write(iout,*)'E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD...'
+      write(iout,*)'E0LL2Y: BIN = ../../../bin/unres/MD/unres_ifort...'
       write(iout,*)'++++ End of compile info ++++'
       return
       end

diff --git a/source/unres/src_MD/energy_p_new_barrier.F b/source/unres/src_MD/energy_p_new_barrier.F
index 945c363..47583a4 100644 (file)
--- a/source/unres/src_MD/energy_p_new_barrier.F
+++ b/source/unres/src_MD/energy_p_new_barrier.F
@@ -4942,11 +4942,9 @@ C        if (i.gt.3) then
           enddo
         enddo
 10      continue
-c        lprn1=.true.
         if (lprn1) write (iout,'(a4,i2,3f8.1,9h ethetai ,f10.5)') 
      &  'ebe', i,theta(i)*rad2deg,phii*rad2deg,
      &   phii1*rad2deg,ethetai
-c        lprn1=.false.
         etheta=etheta+ethetai
         if (i.gt.3) gloc(i-3,icg)=gloc(i-3,icg)+wang*dephii
         if (i.lt.nres) gloc(i-2,icg)=gloc(i-2,icg)+wang*dephii1
@@ -5984,7 +5982,8 @@ cc Omicron is flat angle depending on the value of first digit
 c(see comment below)
 C        print *,i,tauangle(1,i)
         
-        do intertyp=1,3 !intertyp
+c        do intertyp=1,3 !intertyp
+        do intertyp=2,2 !intertyp
 cc Added 09 May 2012 (Adasko)
 cc  Intertyp means interaction type of backbone mainchain correlation: 
 c   1 = SC...Ca...Ca...Ca
@@ -6022,7 +6021,8 @@ c     &gloc_sc(intertyp,i-3,icg)
        enddo !intertyp
       enddo
 c        do i=1,nres
-c        write (iout,*) "W@T@F",  gloc_sc(1,i,icg),gloc(i,icg)
+c        write (iout,*) "W@T@F",  gloc_sc(1,i,icg),gloc_sc(2,i,icg),
+c     &   gloc_sc(3,i,icg)
 c        enddo
       return
       end

diff --git a/source/unres/src_MD/geomout.F b/source/unres/src_MD/geomout.F
index df698f5..81f8db4 100644 (file)
--- a/source/unres/src_MD/geomout.F
+++ b/source/unres/src_MD/geomout.F
@@ -23,7 +23,7 @@ cmodel      write (iunit,'(a5,i6)') 'MODEL',1
      &           restyp(iti),hfrag(1,j)-1,
      &           restyp(itj),hfrag(2,j)-1,1,hfrag(2,j)-hfrag(1,j)
         else
-             write (iunit,'(a5,i5,1x,a1,i2,1x,a3,i7,2x,a3,i7,i3)') 
+           write (iunit,'(a5,i5,1x,a1,i2,1x,a3,i7,2x,a3,i7,i3,t76,i5)')
      &           'HELIX',j,'H',j,
      &           restyp(iti),hfrag(1,j)-1,
      &           restyp(itj),hfrag(2,j)-1,1,hfrag(2,j)-hfrag(1,j)

diff --git a/source/unres/src_MD/int_to_cart.f b/source/unres/src_MD/int_to_cart.f
index 73e8384..6d0fb1b 100644 (file)
--- a/source/unres/src_MD/int_to_cart.f
+++ b/source/unres/src_MD/int_to_cart.f
@@ -129,6 +129,15 @@ c       do i=1,nres
 c       gloc(i,icg)=0.0D0
 c          write (iout,*) "poczotkoawy",i,gloc_sc(1,i,icg)
 c       enddo
+c       write (iout,*) "dtauangle"
+c       do i=1,nres
+c         write (iout,*) i
+c         do j=1,3
+c           do k=1,3
+c             write (iout,*) (dtauangle(l,k,j,i),l=1,3)
+c           enddo
+c         enddo
+c       enddo
        if (nres.lt.2) return
        if ((nres.lt.3).and.(itype(1).eq.10)) return
        if ((itype(1).ne.10).and.(itype(1).ne.21)) then

diff --git a/source/unres/src_MD/minimize_p.F b/source/unres/src_MD/minimize_p.F
index c7922c7..da97f60 100644 (file)
--- a/source/unres/src_MD/minimize_p.F
+++ b/source/unres/src_MD/minimize_p.F
@@ -17,6 +17,7 @@
       include 'COMMON.VAR'
       include 'COMMON.GEO'
       include 'COMMON.MINIM'
+      include 'COMMON.CONTROL'
       common /srutu/ icall
       dimension iv(liv)                                               
       double precision minval,x(maxvar),d(maxvar),v(1:lv),xx(maxvar)
@@ -83,6 +84,8 @@ c     call var_to_geom(nvar,x)
 c     call chainbuild
 c     call etotal(energia(0))
 c     etot = energia(0)
+c      icheckgrad=3
+c      call exec_checkgrad
       IF (mask_r) THEN
        call x2xx(x,xx,nvar_restr)
        call sumsl(nvar_restr,d,xx,func_restr,grad_restr,
@@ -91,6 +94,8 @@ c     etot = energia(0)
       ELSE
        call sumsl(nvar,d,x,func,gradient,iv,liv,lv,v,idum,rdum,fdum)      
       ENDIF
+c      icheckgrad=3
+c      call exec_checkgrad
       etot=v(10)                                                      
       iretcode=iv(1)
 cd    print *,'Exit SUMSL; return code:',iretcode,' energy:',etot
@@ -482,6 +487,9 @@ c     v(25)=4.0D0
         enddo
         endif
       enddo
+      print *,"check_ecart before sumsl"
+c      icheckgrad=2
+c      call exec_checkgrad
 
       call sumsl(k,d,x,func_dc,grad_dc,iv,liv,lv,v,idum,rdum,fdum)      
 
@@ -517,6 +525,9 @@ cd      enddo
       etot=v(10)                                                      
       iretcode=iv(1)
       nfun=iv(6)
+      print *,"check_ecart"
+c      icheckgrad=2
+c      call exec_checkgrad
       return  
       end  
 

diff --git a/source/unres/src_MIN/DIMENSIONS b/source/unres/src_MIN/DIMENSIONS
index 8f4e5ae..893b9b5 100644 (file)
--- a/source/unres/src_MIN/DIMENSIONS
+++ b/source/unres/src_MIN/DIMENSIONS
@@ -16,7 +16,7 @@ C Max. number of coarse-grain processors
       parameter (max_cg_procs=maxprocs)
 C Max. number of AA residues
       integer maxres
-      parameter (maxres=100)
+      parameter (maxres=800)
 C Appr. max. number of interaction sites
       integer maxres2,maxres6,mmaxres2
       parameter (maxres2=2*maxres,maxres6=6*maxres)

diff --git a/source/unres/src_MIN/geomout_min.F b/source/unres/src_MIN/geomout_min.F
index 5dab339..5385714 100644 (file)
--- a/source/unres/src_MIN/geomout_min.F
+++ b/source/unres/src_MIN/geomout_min.F
@@ -23,7 +23,7 @@ cmodel      write (iunit,'(a5,i6)') 'MODEL',1
      &           restyp(iti),hfrag(1,j)-1,
      &           restyp(itj),hfrag(2,j)-1,1,hfrag(2,j)-hfrag(1,j)
         else
-             write (iunit,'(a5,i5,1x,a1,i2,1x,a3,i7,2x,a3,i7,i3)') 
+           write (iunit,'(a5,i5,1x,a1,i2,1x,a3,i7,2x,a3,i7,i3,t76,i5)') 
      &           'HELIX',j,'H',j,
      &           restyp(iti),hfrag(1,j)-1,
      &           restyp(itj),hfrag(2,j)-1,1,hfrag(2,j)-hfrag(1,j)

diff --git a/source/unres/src_MIN/unres_min.F b/source/unres/src_MIN/unres_min.F
index 3cdbeef..f1a33c8 100644 (file)
--- a/source/unres/src_MIN/unres_min.F
+++ b/source/unres/src_MIN/unres_min.F
@@ -78,7 +78,8 @@ C Fine-grain slaves just do energy and gradient components.
       else if (modecalc.eq.5) then
          call exec_checkgrad
       else
-        write (iout,'(a)') 'This calculation type is not supported',
+        write (iout,'(a,i5)') 
+     &   'This calculation type is not supported',
      &   ModeCalc
       endif
 #ifdef MPI