Import fixed makefiles in cluster

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

Conflicts:
	source/cluster/wham/src-M/Makefile-MPICH-gfortran
	source/cluster/wham/src-M/Makefile-MPICH-ifort

diff --git a/bin/cluster/unres_clustMD-mult_gfort_MPICH_E0LL2Y.exe b/bin/cluster/unres_clustMD-mult_gfort_MPICH_E0LL2Y.exe
new file mode 100755 (executable)
index 0000000..8ab987d
Binary files /dev/null and b/bin/cluster/unres_clustMD-mult_gfort_MPICH_E0LL2Y.exe differ

diff --git a/bin/cluster/unres_clustMD-mult_gfort_MPICH_GAB.exe b/bin/cluster/unres_clustMD-mult_gfort_MPICH_GAB.exe
new file mode 100755 (executable)
index 0000000..ccbddd9
Binary files /dev/null and b/bin/cluster/unres_clustMD-mult_gfort_MPICH_GAB.exe differ

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/cluster/unres_clustMD-mult_ifort_MPICH_GAB.exe b/bin/cluster/unres_clustMD-mult_ifort_MPICH_GAB.exe
new file mode 100755 (executable)
index 0000000..998f129
Binary files /dev/null and b/bin/cluster/unres_clustMD-mult_ifort_MPICH_GAB.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-ifort b/source/cluster/wham/src-M/Makefile-MPICH-ifort
index 1530c5d..71024b3 100644 (file)
--- a/source/cluster/wham/src-M/Makefile-MPICH-ifort
+++ b/source/cluster/wham/src-M/Makefile-MPICH-ifort
@@ -34,7 +34,7 @@ GAB: ${object} 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
@@ -43,7 +43,7 @@ GAB: ${object} 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 
@@ -52,7 +52,7 @@ E0LL2Y: ${object} 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/intcartderiv.F.org b/source/unres/src_MD/intcartderiv.F.org
new file mode 100644 (file)
index 0000000..33c23a0
--- /dev/null
+++ b/source/unres/src_MD/intcartderiv.F.org
@@ -0,0 +1,728 @@
+      subroutine intcartderiv
+      implicit real*8 (a-h,o-z)
+      include 'DIMENSIONS'
+#ifdef MPI
+      include 'mpif.h'
+#endif
+      include 'COMMON.SETUP'
+      include 'COMMON.CHAIN' 
+      include 'COMMON.VAR'
+      include 'COMMON.GEO'
+      include 'COMMON.INTERACT'
+      include 'COMMON.DERIV'
+      include 'COMMON.IOUNITS'
+      include 'COMMON.LOCAL'
+      include 'COMMON.SCCOR'
+      double precision dcostheta(3,2,maxres),
+     & dcosphi(3,3,maxres),dsinphi(3,3,maxres),
+     & dcosalpha(3,3,maxres),dcosomega(3,3,maxres),
+     & dsinomega(3,3,maxres),vo1(3),vo2(3),vo3(3),
+     & dummy(3),vp1(3),vp2(3),vp3(3),vpp1(3),n(3)
+       
+#if defined(MPI) && defined(PARINTDER)
+      if (nfgtasks.gt.1 .and. me.eq.king) 
+     &  call MPI_Bcast(8,1,MPI_INTEGER,king,FG_COMM,IERROR)
+#endif
+      pi4 = 0.5d0*pipol
+      pi34 = 3*pi4
+      
+c      write (iout,*) "iphi1_start",iphi1_start," iphi1_end",iphi1_end      
+c Derivatives of theta's
+#if defined(MPI) && defined(PARINTDER)
+c We need dtheta(:,:,i-1) to compute dphi(:,:,i)
+      do i=max0(ithet_start-1,3),ithet_end
+#else
+      do i=3,nres
+#endif
+        cost=dcos(theta(i))
+       sint=sqrt(1-cost*cost)
+        do j=1,3
+          dcostheta(j,1,i)=-(dc_norm(j,i-1)+cost*dc_norm(j,i-2))/
+     &   vbld(i-1)
+          dtheta(j,1,i)=-1/sint*dcostheta(j,1,i)     
+          dcostheta(j,2,i)=-(dc_norm(j,i-2)+cost*dc_norm(j,i-1))/
+     &   vbld(i)
+          dtheta(j,2,i)=-1/sint*dcostheta(j,2,i)     
+        enddo
+      enddo
+
+#if defined(MPI) && defined(PARINTDER)
+c We need dtheta(:,:,i-1) to compute dphi(:,:,i)
+      do i=max0(ithet_start-1,3),ithet_end
+#else
+      do i=3,nres
+#endif
+      if ((itype(i-1).ne.10).and.(itype(i-1).ne.21)) then
+        cost1=dcos(omicron(1,i))
+       sint1=sqrt(1-cost1*cost1)
+        cost2=dcos(omicron(2,i))
+        sint2=sqrt(1-cost2*cost2)
+        do j=1,3
+CC Calculate derivative over first omicron (Cai-2,Cai-1,SCi-1) 
+          dcosomicron(j,1,1,i)=-(dc_norm(j,i-1+nres)+
+     &    cost1*dc_norm(j,i-2))/
+     &   vbld(i-1)
+          domicron(j,1,1,i)=-1/sint1*dcosomicron(j,1,1,i)     
+          dcosomicron(j,1,2,i)=-(dc_norm(j,i-2)
+     &    +cost1*(dc_norm(j,i-1+nres)))/
+     &   vbld(i-1+nres)
+          domicron(j,1,2,i)=-1/sint1*dcosomicron(j,1,2,i)  
+CC Calculate derivative over second omicron Sci-1,Cai-1 Cai
+CC Looks messy but better than if in loop
+          dcosomicron(j,2,1,i)=-(-dc_norm(j,i-1+nres)
+     &    +cost2*dc_norm(j,i-1))/
+     &    vbld(i)
+          domicron(j,2,1,i)=-1/sint2*dcosomicron(j,2,1,i)
+          dcosomicron(j,2,2,i)=-(dc_norm(j,i-1)
+     &     +cost2*(-dc_norm(j,i-1+nres)))/
+     &    vbld(i-1+nres)
+c          write(iout,*) "vbld", i,itype(i),vbld(i-1+nres)
+          domicron(j,2,2,i)=-1/sint2*dcosomicron(j,2,2,i)   
+        enddo
+       endif
+      enddo
+
+
+      
+c Derivatives of phi:
+c If phi is 0 or 180 degrees, then the formulas 
+c have to be derived by power series expansion of the
+c conventional formulas around 0 and 180.
+#ifdef PARINTDER
+      do i=iphi1_start,iphi1_end
+#else
+      do i=4,nres      
+#endif
+c the conventional case
+        sint=dsin(theta(i))
+       sint1=dsin(theta(i-1))
+        sing=dsin(phi(i))
+       cost=dcos(theta(i))
+        cost1=dcos(theta(i-1))
+       cosg=dcos(phi(i))
+        scalp=scalar(dc_norm(1,i-3),dc_norm(1,i-1))
+        fac0=1.0d0/(sint1*sint)
+        fac1=cost*fac0
+        fac2=cost1*fac0
+        fac3=cosg*cost1/(sint1*sint1)
+        fac4=cosg*cost/(sint*sint)
+c    Obtaining the gamma derivatives from sine derivative                               
+       if (phi(i).gt.-pi4.and.phi(i).le.pi4.or.
+     &     phi(i).gt.pi34.and.phi(i).le.pi.or.
+     &     phi(i).gt.-pi.and.phi(i).le.-pi34) then
+         call vecpr(dc_norm(1,i-1),dc_norm(1,i-2),vp1)
+         call vecpr(dc_norm(1,i-3),dc_norm(1,i-1),vp2)
+         call vecpr(dc_norm(1,i-3),dc_norm(1,i-2),vp3) 
+         do j=1,3
+            ctgt=cost/sint
+            ctgt1=cost1/sint1
+            cosg_inv=1.0d0/cosg
+           dsinphi(j,1,i)=-sing*ctgt1*dtheta(j,1,i-1)
+     &        -(fac0*vp1(j)+sing*dc_norm(j,i-3))*vbld_inv(i-2)
+            dphi(j,1,i)=cosg_inv*dsinphi(j,1,i)
+            dsinphi(j,2,i)=
+     &        -sing*(ctgt1*dtheta(j,2,i-1)+ctgt*dtheta(j,1,i))
+     &        -(fac0*vp2(j)+sing*dc_norm(j,i-2))*vbld_inv(i-1)
+            dphi(j,2,i)=cosg_inv*dsinphi(j,2,i)
+c Bug fixed 3/24/05 (AL)
+            dsinphi(j,3,i)=-sing*ctgt*dtheta(j,2,i)
+     &        +(fac0*vp3(j)-sing*dc_norm(j,i-1))*vbld_inv(i)
+c     &        +(fac0*vp3(j)-sing*dc_norm(j,i-1))*vbld_inv(i-1)
+            dphi(j,3,i)=cosg_inv*dsinphi(j,3,i)
+        enddo                                              
+c   Obtaining the gamma derivatives from cosine derivative
+        else
+           do j=1,3
+           dcosphi(j,1,i)=fac1*dcostheta(j,1,i-1)+fac3*
+     &    dcostheta(j,1,i-1)-fac0*(dc_norm(j,i-1)-scalp*
+     &     dc_norm(j,i-3))/vbld(i-2)
+           dphi(j,1,i)=-1/sing*dcosphi(j,1,i)       
+           dcosphi(j,2,i)=fac1*dcostheta(j,2,i-1)+fac2*
+     &    dcostheta(j,1,i)+fac3*dcostheta(j,2,i-1)+fac4*
+     &     dcostheta(j,1,i)
+           dphi(j,2,i)=-1/sing*dcosphi(j,2,i)      
+           dcosphi(j,3,i)=fac2*dcostheta(j,2,i)+fac4*
+     &    dcostheta(j,2,i)-fac0*(dc_norm(j,i-3)-scalp*
+     &     dc_norm(j,i-1))/vbld(i)
+           dphi(j,3,i)=-1/sing*dcosphi(j,3,i)       
+         enddo
+        endif                                                                                           
+      enddo
+
+      do i=1,nres-1
+        do j=1,3
+        dc_norm2(j,i-2+nres)=-dc_norm(j,i-2+nres)
+cc       write(iout,*) dc_norm2(j,i-2+nres),"dcnorm"
+        enddo
+      enddo
+Calculate derivative of Tauangle
+#ifdef PARINTDER
+      do i=itau_start,itau_end
+#else
+      do i=3,nres
+#endif
+       if ((itype(i-2).eq.21).or.(itype(i-2).eq.10)) cycle
+cc dtauangle(j,intertyp,dervityp,residue number)
+cc INTERTYP=1 SC...Ca...Ca..Ca
+c the conventional case
+        sint=dsin(theta(i))
+        sint1=dsin(omicron(2,i-1))
+        sing=dsin(tauangle(1,i))
+        cost=dcos(theta(i))
+        cost1=dcos(omicron(2,i-1))
+        cosg=dcos(tauangle(1,i))
+        scalp=scalar(dc_norm2(1,i-2+nres),dc_norm(1,i-1))
+        fac0=1.0d0/(sint1*sint)
+        fac1=cost*fac0
+        fac2=cost1*fac0
+        fac3=cosg*cost1/(sint1*sint1)
+        fac4=cosg*cost/(sint*sint)
+cc         write(iout,*) "faki",fac0,fac1,fac2,fac3,fac4
+c    Obtaining the gamma derivatives from sine derivative                                
+       if (tauangle(1,i).gt.-pi4.and.tauangle(1,i).le.pi4.or.
+     &     tauangle(1,i).gt.pi34.and.tauangle(1,i).le.pi.or.
+     &     tauangle(1,i).gt.-pi.and.tauangle(1,i).le.-pi34) then
+         call vecpr(dc_norm(1,i-1),dc_norm(1,i-2),vp1)
+         call vecpr(dc_norm2(1,i-2+nres),dc_norm(1,i-1),vp2)
+         call vecpr(dc_norm2(1,i-2+nres),dc_norm(1,i-2),vp3)
+        do j=1,3
+            ctgt=cost/sint
+            ctgt1=cost1/sint1
+            cosg_inv=1.0d0/cosg
+            dsintau(j,1,1,i)=-sing*ctgt1*domicron(j,2,2,i-1)
+     &-(fac0*vp1(j)+sing*(dc_norm2(j,i-2+nres)))
+     & *vbld_inv(i-2+nres)
+            dtauangle(j,1,1,i)=cosg_inv*dsintau(j,1,1,i)
+            dsintau(j,1,2,i)=
+     &        -sing*(ctgt1*domicron(j,2,1,i-1)+ctgt*dtheta(j,1,i))
+     &        -(fac0*vp2(j)+sing*dc_norm(j,i-2))*vbld_inv(i-1)
+c            write(iout,*) "dsintau", dsintau(j,1,2,i)
+            dtauangle(j,1,2,i)=cosg_inv*dsintau(j,1,2,i)
+c Bug fixed 3/24/05 (AL)
+            dsintau(j,1,3,i)=-sing*ctgt*dtheta(j,2,i)
+     &        +(fac0*vp3(j)-sing*dc_norm(j,i-1))*vbld_inv(i)
+c     &        +(fac0*vp3(j)-sing*dc_norm(j,i-1))*vbld_inv(i-1)
+            dtauangle(j,1,3,i)=cosg_inv*dsintau(j,1,3,i)
+         enddo                                          
+c   Obtaining the gamma derivatives from cosine derivative
+        else
+           do j=1,3
+           dcostau(j,1,1,i)=fac1*dcosomicron(j,2,2,i-1)+fac3*
+     &     dcosomicron(j,2,2,i-1)-fac0*(dc_norm(j,i-1)-scalp*
+     &     (dc_norm2(j,i-2+nres)))/vbld(i-2+nres)
+           dtauangle(j,1,1,i)=-1/sing*dcostau(j,1,1,i)
+           dcostau(j,1,2,i)=fac1*dcosomicron(j,2,1,i-1)+fac2*
+     &     dcostheta(j,1,i)+fac3*dcosomicron(j,2,1,i-1)+fac4*
+     &     dcostheta(j,1,i)
+           dtauangle(j,1,2,i)=-1/sing*dcostau(j,1,2,i)
+           dcostau(j,1,3,i)=fac2*dcostheta(j,2,i)+fac4*
+     &     dcostheta(j,2,i)-fac0*(-dc_norm(j,i-2+nres)-scalp*
+     &     dc_norm(j,i-1))/vbld(i)
+           dtauangle(j,1,3,i)=-1/sing*dcostau(j,1,3,i)
+c         write (iout,*) "else",i
+         enddo
+        endif
+c        do k=1,3                 
+c        write(iout,*) "tu",i,k,(dtauangle(j,1,k,i),j=1,3)        
+c        enddo                
+      enddo
+CC Second case Ca...Ca...Ca...SC
+#ifdef PARINTDER
+      do i=itau_start,itau_end
+#else
+      do i=4,nres
+#endif
+       if ((itype(i-1).eq.21).or.(itype(i-1).eq.10)) cycle
+c the conventional case
+        sint=dsin(omicron(1,i))
+        sint1=dsin(theta(i-1))
+        sing=dsin(tauangle(2,i))
+        cost=dcos(omicron(1,i))
+        cost1=dcos(theta(i-1))
+        cosg=dcos(tauangle(2,i))
+c        do j=1,3
+c        dc_norm2(j,i-1+nres)=-dc_norm(j,i-1+nres)
+c        enddo
+        scalp=scalar(dc_norm(1,i-3),dc_norm(1,i-1+nres))
+        fac0=1.0d0/(sint1*sint)
+        fac1=cost*fac0
+        fac2=cost1*fac0
+        fac3=cosg*cost1/(sint1*sint1)
+        fac4=cosg*cost/(sint*sint)
+c    Obtaining the gamma derivatives from sine derivative                                
+c       write (iout,*) "i",i," tauangle2",tauangle(2,i)
+       if (tauangle(2,i).gt.-pi4.and.tauangle(2,i).le.pi4.or.
+     &     tauangle(2,i).gt.pi34.and.tauangle(2,i).le.pi.or.
+     &     tauangle(2,i).gt.-pi.and.tauangle(2,i).le.-pi34) then
+         call vecpr(dc_norm2(1,i-1+nres),dc_norm(1,i-2),vp1)
+         call vecpr(dc_norm(1,i-3),dc_norm(1,i-1+nres),vp2)
+         call vecpr(dc_norm(1,i-3),dc_norm(1,i-2),vp3)
+        do j=1,3
+            ctgt=cost/sint
+            ctgt1=cost1/sint1
+            cosg_inv=1.0d0/cosg
+            dsintau(j,2,1,i)=-sing*ctgt1*dtheta(j,1,i-1)
+     &        +(fac0*vp1(j)-sing*dc_norm(j,i-3))*vbld_inv(i-2)
+c       write(iout,*) i,j,dsintau(j,2,1,i),sing*ctgt1*dtheta(j,1,i-1),
+c     &fac0*vp1(j),sing*dc_norm(j,i-3),vbld_inv(i-2),"dsintau(2,1)"
+            dtauangle(j,2,1,i)=cosg_inv*dsintau(j,2,1,i)
+            dsintau(j,2,2,i)=
+     &        -sing*(ctgt1*dtheta(j,2,i-1)+ctgt*domicron(j,1,1,i))
+     &        -(fac0*vp2(j)+sing*dc_norm(j,i-2))*vbld_inv(i-1)
+c            write(iout,*) "sprawdzenie",i,j,sing*ctgt1*dtheta(j,2,i-1),
+c     & sing*ctgt*domicron(j,1,2,i),
+c     & (fac0*vp2(j)+sing*dc_norm(j,i-2))*vbld_inv(i-1)
+            dtauangle(j,2,2,i)=cosg_inv*dsintau(j,2,2,i)
+c Bug fixed 3/24/05 (AL)
+            dsintau(j,2,3,i)=-sing*ctgt*domicron(j,1,2,i)
+     &       +(fac0*vp3(j)-sing*dc_norm(j,i-1+nres))*vbld_inv(i-1+nres)
+c     &        +(fac0*vp3(j)-sing*dc_norm(j,i-1))*vbld_inv(i-1)
+            dtauangle(j,2,3,i)=cosg_inv*dsintau(j,2,3,i)
+         enddo                                          
+c   Obtaining the gamma derivatives from cosine derivative
+        else
+           do j=1,3
+           dcostau(j,2,1,i)=fac1*dcostheta(j,1,i-1)+fac3*
+     &     dcostheta(j,1,i-1)-fac0*(dc_norm(j,i-1+nres)-scalp*
+     &     dc_norm(j,i-3))/vbld(i-2)
+           dtauangle(j,2,1,i)=-1/sing*dcostau(j,2,1,i)
+           dcostau(j,2,2,i)=fac1*dcostheta(j,2,i-1)+fac2*
+     &     dcosomicron(j,1,1,i)+fac3*dcostheta(j,2,i-1)+fac4*
+     &     dcosomicron(j,1,1,i)
+           dtauangle(j,2,2,i)=-1/sing*dcostau(j,2,2,i)
+           dcostau(j,2,3,i)=fac2*dcosomicron(j,1,2,i)+fac4*
+     &     dcosomicron(j,1,2,i)-fac0*(dc_norm(j,i-3)-scalp*
+     &     dc_norm(j,i-1+nres))/vbld(i-1+nres)
+           dtauangle(j,2,3,i)=-1/sing*dcostau(j,2,3,i)
+c        write(iout,*) i,j,"else", dtauangle(j,2,3,i) 
+         enddo
+        endif                                                                                            
+      enddo
+
+
+CCC third case SC...Ca...Ca...SC
+#ifdef PARINTDER
+
+      do i=itau_start,itau_end
+#else
+      do i=3,nres
+#endif
+c the conventional case
+      if ((itype(i-1).eq.21).or.(itype(i-1).eq.10).or.
+     &(itype(i-2).eq.21).or.(itype(i-2).eq.10)) cycle
+        sint=dsin(omicron(1,i))
+        sint1=dsin(omicron(2,i-1))
+        sing=dsin(tauangle(3,i))
+        cost=dcos(omicron(1,i))
+        cost1=dcos(omicron(2,i-1))
+        cosg=dcos(tauangle(3,i))
+        do j=1,3
+        dc_norm2(j,i-2+nres)=-dc_norm(j,i-2+nres)
+c        dc_norm2(j,i-1+nres)=-dc_norm(j,i-1+nres)
+        enddo
+        scalp=scalar(dc_norm2(1,i-2+nres),dc_norm(1,i-1+nres))
+        fac0=1.0d0/(sint1*sint)
+        fac1=cost*fac0
+        fac2=cost1*fac0
+        fac3=cosg*cost1/(sint1*sint1)
+        fac4=cosg*cost/(sint*sint)
+c    Obtaining the gamma derivatives from sine derivative                                
+       if (tauangle(3,i).gt.-pi4.and.tauangle(3,i).le.pi4.or.
+     &     tauangle(3,i).gt.pi34.and.tauangle(3,i).le.pi.or.
+     &     tauangle(3,i).gt.-pi.and.tauangle(3,i).le.-pi34) then
+         call vecpr(dc_norm(1,i-1+nres),dc_norm(1,i-2),vp1)
+         call vecpr(dc_norm2(1,i-2+nres),dc_norm(1,i-1+nres),vp2)
+         call vecpr(dc_norm2(1,i-2+nres),dc_norm(1,i-2),vp3)
+        do j=1,3
+            ctgt=cost/sint
+            ctgt1=cost1/sint1
+            cosg_inv=1.0d0/cosg
+            dsintau(j,3,1,i)=-sing*ctgt1*domicron(j,2,2,i-1)
+     &        -(fac0*vp1(j)-sing*dc_norm(j,i-2+nres))
+     &        *vbld_inv(i-2+nres)
+            dtauangle(j,3,1,i)=cosg_inv*dsintau(j,3,1,i)
+            dsintau(j,3,2,i)=
+     &        -sing*(ctgt1*domicron(j,2,1,i-1)+ctgt*domicron(j,1,1,i))
+     &        -(fac0*vp2(j)+sing*dc_norm(j,i-2))*vbld_inv(i-1)
+            dtauangle(j,3,2,i)=cosg_inv*dsintau(j,3,2,i)
+c Bug fixed 3/24/05 (AL)
+            dsintau(j,3,3,i)=-sing*ctgt*domicron(j,1,2,i)
+     &        +(fac0*vp3(j)-sing*dc_norm(j,i-1+nres))
+     &        *vbld_inv(i-1+nres)
+c     &        +(fac0*vp3(j)-sing*dc_norm(j,i-1))*vbld_inv(i-1)
+            dtauangle(j,3,3,i)=cosg_inv*dsintau(j,3,3,i)
+         enddo                                          
+c   Obtaining the gamma derivatives from cosine derivative
+        else
+           do j=1,3
+           dcostau(j,3,1,i)=fac1*dcosomicron(j,2,2,i-1)+fac3*
+     &     dcosomicron(j,2,2,i-1)-fac0*(dc_norm(j,i-1+nres)-scalp*
+     &     dc_norm2(j,i-2+nres))/vbld(i-2+nres)
+           dtauangle(j,3,1,i)=-1/sing*dcostau(j,3,1,i)
+           dcostau(j,3,2,i)=fac1*dcosomicron(j,2,1,i-1)+fac2*
+     &     dcosomicron(j,1,1,i)+fac3*dcosomicron(j,2,1,i-1)+fac4*
+     &     dcosomicron(j,1,1,i)
+           dtauangle(j,3,2,i)=-1/sing*dcostau(j,3,2,i)
+           dcostau(j,3,3,i)=fac2*dcosomicron(j,1,2,i)+fac4*
+     &     dcosomicron(j,1,2,i)-fac0*(dc_norm2(j,i-2+nres)-scalp*
+     &     dc_norm(j,i-1+nres))/vbld(i-1+nres)
+           dtauangle(j,3,3,i)=-1/sing*dcostau(j,3,3,i)
+c          write(iout,*) "else",i 
+         enddo
+        endif                                                                                            
+      enddo
+#ifdef CRYST_SC
+c   Derivatives of side-chain angles alpha and omega
+#if defined(MPI) && defined(PARINTDER)
+        do i=ibond_start,ibond_end
+#else
+        do i=2,nres-1          
+#endif
+          if(itype(i).ne.10) then        
+             fac5=1.0d0/dsqrt(2*(1+dcos(theta(i+1))))
+             fac6=fac5/vbld(i)
+             fac7=fac5*fac5
+             fac8=fac5/vbld(i+1)     
+             fac9=fac5/vbld(i+nres)                 
+             scala1=scalar(dc_norm(1,i-1),dc_norm(1,i+nres))
+            scala2=scalar(dc_norm(1,i),dc_norm(1,i+nres))
+            cosa=dsqrt(0.5d0/(1.0d0+dcos(theta(i+1))))*(
+     &       scalar(dC_norm(1,i),dC_norm(1,i+nres))
+     &       -scalar(dC_norm(1,i-1),dC_norm(1,i+nres)))
+             sina=sqrt(1-cosa*cosa)
+             sino=dsin(omeg(i))                                                                                                     
+             do j=1,3    
+                dcosalpha(j,1,i)=fac6*(scala1*dc_norm(j,i-1)-
+     &          dc_norm(j,i+nres))-cosa*fac7*dcostheta(j,1,i+1)
+                dalpha(j,1,i)=-1/sina*dcosalpha(j,1,i)
+                dcosalpha(j,2,i)=fac8*(dc_norm(j,i+nres)-
+     &          scala2*dc_norm(j,i))-cosa*fac7*dcostheta(j,2,i+1)
+                dalpha(j,2,i)=-1/sina*dcosalpha(j,2,i)
+                dcosalpha(j,3,i)=(fac9*(dc_norm(j,i)-
+     &         dc_norm(j,i-1))-(cosa*dc_norm(j,i+nres))/
+     &          vbld(i+nres))
+                dalpha(j,3,i)=-1/sina*dcosalpha(j,3,i)
+                   enddo
+c obtaining the derivatives of omega from sines            
+            if(omeg(i).gt.-pi4.and.omeg(i).le.pi4.or.
+     &         omeg(i).gt.pi34.and.omeg(i).le.pi.or.
+     &         omeg(i).gt.-pi.and.omeg(i).le.-pi34) then
+               fac15=dcos(theta(i+1))/(dsin(theta(i+1))*
+     &        dsin(theta(i+1)))
+               fac16=dcos(alph(i))/(dsin(alph(i))*dsin(alph(i)))
+               fac17=1.0d0/(dsin(theta(i+1))*dsin(alph(i)))            
+               call vecpr(dc_norm(1,i+nres),dc_norm(1,i),vo1)
+               call vecpr(dc_norm(1,i+nres),dc_norm(1,i-1),vo2)
+               call vecpr(dc_norm(1,i),dc_norm(1,i-1),vo3)
+               coso_inv=1.0d0/dcos(omeg(i))                           
+               do j=1,3
+                 dsinomega(j,1,i)=sino*(fac15*dcostheta(j,1,i+1)
+     &           +fac16*dcosalpha(j,1,i))-fac17/vbld(i)*vo1(j)-(
+     &           sino*dc_norm(j,i-1))/vbld(i)
+                 domega(j,1,i)=coso_inv*dsinomega(j,1,i)
+                 dsinomega(j,2,i)=sino*(fac15*dcostheta(j,2,i+1)
+     &           +fac16*dcosalpha(j,2,i))+fac17/vbld(i+1)*vo2(j)
+     &           -sino*dc_norm(j,i)/vbld(i+1)
+                 domega(j,2,i)=coso_inv*dsinomega(j,2,i)                                                      
+                 dsinomega(j,3,i)=sino*fac16*dcosalpha(j,3,i)-
+     &           fac17/vbld(i+nres)*vo3(j)-sino*dc_norm(j,i+nres)/
+     &           vbld(i+nres)
+                 domega(j,3,i)=coso_inv*dsinomega(j,3,i)
+              enddo                             
+           else
+c   obtaining the derivatives of omega from cosines
+             fac10=sqrt(0.5d0*(1-dcos(theta(i+1))))
+             fac11=sqrt(0.5d0*(1+dcos(theta(i+1))))
+             fac12=fac10*sina
+             fac13=fac12*fac12
+             fac14=sina*sina
+             do j=1,3                                   
+                dcosomega(j,1,i)=(-(0.25d0*cosa/fac11*
+     &         dcostheta(j,1,i+1)+fac11*dcosalpha(j,1,i))*fac12+
+     &          (0.25d0/fac10*sina*dcostheta(j,1,i+1)+cosa/sina*
+     &          fac10*dcosalpha(j,1,i))*(scala2-fac11*cosa))/fac13
+                domega(j,1,i)=-1/sino*dcosomega(j,1,i)
+                dcosomega(j,2,i)=(((dc_norm(j,i+nres)-scala2*
+     &         dc_norm(j,i))/vbld(i+1)-0.25d0*cosa/fac11*
+     &          dcostheta(j,2,i+1)-fac11*dcosalpha(j,2,i))*fac12+
+     &          (scala2-fac11*cosa)*(0.25d0*sina/fac10*
+     &          dcostheta(j,2,i+1)+fac10*cosa/sina*dcosalpha(j,2,i)
+     &          ))/fac13
+                domega(j,2,i)=-1/sino*dcosomega(j,2,i)                 
+                dcosomega(j,3,i)=1/fac10*((1/vbld(i+nres)*(dc_norm(j,i)-
+     &          scala2*dc_norm(j,i+nres))-fac11*dcosalpha(j,3,i))*sina+
+     &          (scala2-fac11*cosa)*(cosa/sina*dcosalpha(j,3,i)))/fac14
+                domega(j,3,i)=-1/sino*dcosomega(j,3,i)                         
+            enddo          
+         endif
+        endif   
+       enddo                                         
+#endif
+#if defined(MPI) && defined(PARINTDER)
+      if (nfgtasks.gt.1) then
+#ifdef DEBUG
+       write (iout,*) "Gather dtheta"
+cd      call flush(iout)
+c      write (iout,*) "dtheta before gather"
+c      do i=1,nres
+c        write (iout,'(i3,3(3f8.5,3x))') i,((dtheta(j,k,i),k=1,3),j=1,2)
+c      enddo
+#endif
+      call MPI_Gatherv(dtheta(1,1,ithet_start),ithet_count(fg_rank),
+     &  MPI_THET,dtheta(1,1,1),ithet_count(0),ithet_displ(0),MPI_THET,
+     &  king,FG_COMM,IERROR)
+#ifdef DEBUG
+cd      write (iout,*) "Gather dphi"
+cd      call flush(iout)
+      write (iout,*) "dphi before gather"
+      do i=1,nres
+        write (iout,'(i3,3(3f8.5,3x))') i,((dphi(j,k,i),k=1,3),j=1,3)
+      enddo
+#endif
+      call MPI_Gatherv(dphi(1,1,iphi1_start),iphi1_count(fg_rank),
+     &  MPI_GAM,dphi(1,1,1),iphi1_count(0),iphi1_displ(0),MPI_GAM,
+     &  king,FG_COMM,IERROR)
+cd      write (iout,*) "Gather dalpha"
+cd      call flush(iout)
+#ifdef CRYST_SC
+      call MPI_Gatherv(dalpha(1,1,ibond_start),ibond_count(fg_rank),
+     &  MPI_GAM,dalpha(1,1,1),ibond_count(0),ibond_displ(0),MPI_GAM,
+     &  king,FG_COMM,IERROR)
+cd      write (iout,*) "Gather domega"
+cd      call flush(iout)
+      call MPI_Gatherv(domega(1,1,ibond_start),ibond_count(fg_rank),
+     &  MPI_GAM,domega(1,1,1),ibond_count(0),ibond_displ(0),MPI_GAM,
+     &  king,FG_COMM,IERROR)
+#endif
+      endif
+#endif
+#ifdef DEBUG
+      write (iout,*) "dtheta after gather"
+      do i=1,nres
+        write (iout,'(i3,3(3f8.5,3x))') i,((dtheta(j,k,i),j=1,3),j=1,2)
+      enddo
+      write (iout,*) "dphi after gather"
+      do i=1,nres
+        write (iout,'(i3,3(3f8.5,3x))') i,((dphi(j,k,i),j=1,3),k=1,3)
+      enddo
+#endif
+      return
+      end
+       
+      subroutine checkintcartgrad
+      implicit real*8 (a-h,o-z)
+      include 'DIMENSIONS'
+#ifdef MPI
+      include 'mpif.h'
+#endif
+      include 'COMMON.CHAIN' 
+      include 'COMMON.VAR'
+      include 'COMMON.GEO'
+      include 'COMMON.INTERACT'
+      include 'COMMON.DERIV'
+      include 'COMMON.IOUNITS'
+      include 'COMMON.SETUP'
+      double precision dthetanum(3,2,maxres),dphinum(3,3,maxres)
+     & ,dalphanum(3,3,maxres), domeganum(3,3,maxres)
+      double precision theta_s(maxres),phi_s(maxres),alph_s(maxres),
+     & omeg_s(maxres),dc_norm_s(3)
+      double precision aincr /1.0d-5/
+      
+      do i=1,nres
+        phi_s(i)=phi(i)
+        theta_s(i)=theta(i)    
+        alph_s(i)=alph(i)
+        omeg_s(i)=omeg(i)
+      enddo
+c Check theta gradient
+      write (iout,*) 
+     & "Analytical (upper) and numerical (lower) gradient of theta"
+      write (iout,*) 
+      do i=3,nres
+        do j=1,3
+          dcji=dc(j,i-2)
+          dc(j,i-2)=dcji+aincr
+          call chainbuild_cart
+          call int_from_cart1(.false.)
+          dthetanum(j,1,i)=(theta(i)-theta_s(i))/aincr 
+          dc(j,i-2)=dcji
+          dcji=dc(j,i-1)
+          dc(j,i-1)=dc(j,i-1)+aincr
+          call chainbuild_cart   
+          dthetanum(j,2,i)=(theta(i)-theta_s(i))/aincr
+          dc(j,i-1)=dcji
+        enddo 
+        write (iout,'(i5,3f10.5,5x,3f10.5)') i,(dtheta(j,1,i),j=1,3),
+     &    (dtheta(j,2,i),j=1,3)
+        write (iout,'(5x,3f10.5,5x,3f10.5)') (dthetanum(j,1,i),j=1,3),
+     &    (dthetanum(j,2,i),j=1,3)
+        write (iout,'(5x,3f10.5,5x,3f10.5)') 
+     &    (dthetanum(j,1,i)/dtheta(j,1,i),j=1,3),
+     &    (dthetanum(j,2,i)/dtheta(j,2,i),j=1,3)
+        write (iout,*)
+      enddo
+c Check gamma gradient
+      write (iout,*) 
+     & "Analytical (upper) and numerical (lower) gradient of gamma"
+      do i=4,nres
+        do j=1,3
+          dcji=dc(j,i-3)
+          dc(j,i-3)=dcji+aincr
+          call chainbuild_cart
+          dphinum(j,1,i)=(phi(i)-phi_s(i))/aincr  
+         dc(j,i-3)=dcji
+          dcji=dc(j,i-2)
+          dc(j,i-2)=dcji+aincr
+          call chainbuild_cart
+          dphinum(j,2,i)=(phi(i)-phi_s(i))/aincr 
+          dc(j,i-2)=dcji
+          dcji=dc(j,i-1)
+          dc(j,i-1)=dc(j,i-1)+aincr
+          call chainbuild_cart
+          dphinum(j,3,i)=(phi(i)-phi_s(i))/aincr
+          dc(j,i-1)=dcji
+        enddo 
+        write (iout,'(i5,3(3f10.5,5x))') i,(dphi(j,1,i),j=1,3),
+     &    (dphi(j,2,i),j=1,3),(dphi(j,3,i),j=1,3)
+        write (iout,'(5x,3(3f10.5,5x))') (dphinum(j,1,i),j=1,3),
+     &    (dphinum(j,2,i),j=1,3),(dphinum(j,3,i),j=1,3)
+        write (iout,'(5x,3(3f10.5,5x))') 
+     &    (dphinum(j,1,i)/dphi(j,1,i),j=1,3),
+     &    (dphinum(j,2,i)/dphi(j,2,i),j=1,3),
+     &    (dphinum(j,3,i)/dphi(j,3,i),j=1,3)
+        write (iout,*)
+      enddo
+c Check alpha gradient
+      write (iout,*) 
+     & "Analytical (upper) and numerical (lower) gradient of alpha"
+      do i=2,nres-1
+       if(itype(i).ne.10) then
+                   do j=1,3
+             dcji=dc(j,i-1)
+                     dc(j,i-1)=dcji+aincr
+              call chainbuild_cart
+              dalphanum(j,1,i)=(alph(i)-alph_s(i))
+     &       /aincr  
+             dc(j,i-1)=dcji
+              dcji=dc(j,i)
+              dc(j,i)=dcji+aincr
+              call chainbuild_cart
+              dalphanum(j,2,i)=(alph(i)-alph_s(i))
+     &       /aincr 
+              dc(j,i)=dcji
+              dcji=dc(j,i+nres)
+              dc(j,i+nres)=dc(j,i+nres)+aincr
+              call chainbuild_cart
+              dalphanum(j,3,i)=(alph(i)-alph_s(i))
+     &       /aincr
+             dc(j,i+nres)=dcji
+            enddo
+          endif             
+        write (iout,'(i5,3(3f10.5,5x))') i,(dalpha(j,1,i),j=1,3),
+     &    (dalpha(j,2,i),j=1,3),(dalpha(j,3,i),j=1,3)
+        write (iout,'(5x,3(3f10.5,5x))') (dalphanum(j,1,i),j=1,3),
+     &    (dalphanum(j,2,i),j=1,3),(dalphanum(j,3,i),j=1,3)
+        write (iout,'(5x,3(3f10.5,5x))') 
+     &    (dalphanum(j,1,i)/dalpha(j,1,i),j=1,3),
+     &    (dalphanum(j,2,i)/dalpha(j,2,i),j=1,3),
+     &    (dalphanum(j,3,i)/dalpha(j,3,i),j=1,3)
+        write (iout,*)
+      enddo
+c     Check omega gradient
+      write (iout,*) 
+     & "Analytical (upper) and numerical (lower) gradient of omega"
+      do i=2,nres-1
+       if(itype(i).ne.10) then
+                   do j=1,3
+             dcji=dc(j,i-1)
+                     dc(j,i-1)=dcji+aincr
+              call chainbuild_cart
+              domeganum(j,1,i)=(omeg(i)-omeg_s(i))
+     &       /aincr  
+             dc(j,i-1)=dcji
+              dcji=dc(j,i)
+              dc(j,i)=dcji+aincr
+              call chainbuild_cart
+              domeganum(j,2,i)=(omeg(i)-omeg_s(i))
+     &       /aincr 
+              dc(j,i)=dcji
+              dcji=dc(j,i+nres)
+              dc(j,i+nres)=dc(j,i+nres)+aincr
+              call chainbuild_cart
+              domeganum(j,3,i)=(omeg(i)-omeg_s(i))
+     &       /aincr
+             dc(j,i+nres)=dcji
+            enddo
+          endif             
+        write (iout,'(i5,3(3f10.5,5x))') i,(domega(j,1,i),j=1,3),
+     &    (domega(j,2,i),j=1,3),(domega(j,3,i),j=1,3)
+        write (iout,'(5x,3(3f10.5,5x))') (domeganum(j,1,i),j=1,3),
+     &    (domeganum(j,2,i),j=1,3),(domeganum(j,3,i),j=1,3)
+        write (iout,'(5x,3(3f10.5,5x))') 
+     &    (domeganum(j,1,i)/domega(j,1,i),j=1,3),
+     &    (domeganum(j,2,i)/domega(j,2,i),j=1,3),
+     &    (domeganum(j,3,i)/domega(j,3,i),j=1,3)
+        write (iout,*)
+      enddo
+      return
+      end
+
+      subroutine chainbuild_cart
+      implicit real*8 (a-h,o-z)
+      include 'DIMENSIONS'
+#ifdef MPI
+      include 'mpif.h'
+#endif
+      include 'COMMON.SETUP'
+      include 'COMMON.CHAIN' 
+      include 'COMMON.LOCAL'
+      include 'COMMON.TIME1'
+      include 'COMMON.IOUNITS'
+      
+#ifdef MPI
+      if (nfgtasks.gt.1) then
+c        write (iout,*) "BCAST in chainbuild_cart"
+c        call flush(iout)
+c Broadcast the order to build the chain and compute internal coordinates
+c to the slaves. The slaves receive the order in ERGASTULUM.
+        time00=MPI_Wtime()
+c      write (iout,*) "CHAINBUILD_CART: DC before BCAST"
+c      do i=0,nres
+c        write (iout,'(i3,3f10.5,5x,3f10.5)') i,(dc(j,i),j=1,3),
+c     &   (dc(j,i+nres),j=1,3)
+c      enddo 
+        if (fg_rank.eq.0) 
+     &    call MPI_Bcast(7,1,MPI_INTEGER,king,FG_COMM,IERROR)
+        time_bcast7=time_bcast7+MPI_Wtime()-time00
+        time01=MPI_Wtime()
+        call MPI_Bcast(dc(1,0),6*(nres+1),MPI_DOUBLE_PRECISION,
+     &    king,FG_COMM,IERR)
+c      write (iout,*) "CHAINBUILD_CART: DC after BCAST"
+c      do i=0,nres
+c        write (iout,'(i3,3f10.5,5x,3f10.5)') i,(dc(j,i),j=1,3),
+c     &   (dc(j,i+nres),j=1,3)
+c      enddo 
+c        write (iout,*) "End BCAST in chainbuild_cart"
+c        call flush(iout)
+        time_bcast=time_bcast+MPI_Wtime()-time00
+        time_bcastc=time_bcastc+MPI_Wtime()-time01
+      endif
+#endif
+      do j=1,3
+        c(j,1)=dc(j,0)
+      enddo
+      do i=2,nres
+        do j=1,3
+          c(j,i)=c(j,i-1)+dc(j,i-1)
+        enddo
+      enddo 
+      do i=1,nres
+        do j=1,3
+          c(j,i+nres)=c(j,i)+dc(j,i+nres)
+        enddo
+      enddo
+c      write (iout,*) "CHAINBUILD_CART"
+c      call cartprint
+      call int_from_cart1(.false.)
+      return
+      end

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