By Adam

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/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/COMMON.SCCOR b/source/unres/src_MD/COMMON.SCCOR
index 208d60b..c7f1e3c 100644 (file)
--- a/source/unres/src_MD/COMMON.SCCOR
+++ b/source/unres/src_MD/COMMON.SCCOR
@@ -6,7 +6,7 @@ cc Parameters of the SCCOR term
       integer nterm_sccor,isccortyp,nsccortyp,nlor_sccor
       common/sccor/v1sccor(maxterm_sccor,3,-ntyp:ntyp,-ntyp:ntyp),
      &    v2sccor(maxterm_sccor,3,-ntyp:ntyp,-ntyp:ntyp),
-     &    v0sccor(maxterm_sccor,-ntyp:ntyp),
+     &    v0sccor(-ntyp:ntyp,-ntyp:ntyp),
      &    nterm_sccor(-ntyp:ntyp,-ntyp:ntyp),isccortyp(-ntyp:ntyp),
      &    nsccortyp,
      &    nlor_sccor(-ntyp:ntyp,-ntyp:ntyp),

diff --git a/source/unres/src_MD/Makefile b/source/unres/src_MD/Makefile
index 8453cdd..6584c5e 120000 (symlink)
--- a/source/unres/src_MD/Makefile
+++ b/source/unres/src_MD/Makefile
@@ -1 +1 @@
-Makefile_MPICH_ifort
\ No newline at end of file
+Makefile_single_ifort
\ No newline at end of file

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 4d0379e..6f9ca70 100644 (file)
--- a/source/unres/src_MD/checkder_p.F
+++ b/source/unres/src_MD/checkder_p.F
@@ -539,6 +539,8 @@ c-------------------------------------------------------------------------
          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..788bb9d 100644 (file)
--- a/source/unres/src_MD/cinfo.f
+++ b/source/unres/src_MD/cinfo.f
@@ -1,34 +1,37 @@
 C DO NOT EDIT THIS FILE - IT HAS BEEN GENERATED BY COMPINFO.C
-C 3 2 132
+C 3 2 161
       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,*)'compiled by adam@piasek4'
+      write(iout,*)'Version 3.2 build 161'
+      write(iout,*)'compiled Thu Mar 26 15:08:13 2015'
+      write(iout,*)'compiled by adam@mmka'
       write(iout,*)'OS name:    Linux '
-      write(iout,*)'OS release: 3.2.0-70-generic '
+      write(iout,*)'OS release: 3.2.0-77-generic '
       write(iout,*)'OS version:',
-     & ' #105-Ubuntu SMP Wed Sep 24 19:49:16 UTC 2014 '
+     & ' #112-Ubuntu SMP Tue Feb 10 15:22:22 UTC 2015 '
       write(iout,*)'flags:'
-      write(iout,*)'INSTALL_DIR = /users/software/mpich2-1.0.7'
-      write(iout,*)'FC= gfortran'
-      write(iout,*)'OPT =  -O'
+      write(iout,*)'FC = ifort'
       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$(INSTALL_DIR)/lib -lmpich -lpthread x...'
+      write(iout,*)'FFLAGS1 = -c -w -g -d2 -CA -CB -I$(INSTALL_DIR)...'
+      write(iout,*)'FFLAGS2 = -c -w -g -O0 -I$(INSTALL_DIR)/include'
+      write(iout,*)'FFLAGSE = -c -w -O3 -ipo -ipo_obj  -opt_report ...'
+      write(iout,*)'FFLAGS = ${FFLAGS1}'
+      write(iout,*)'FFLAGS2 = ${FFLAGS1}'
+      write(iout,*)'FFLAGSE = ${FFLAGS1}'
+      write(iout,*)'CC = cc'
+      write(iout,*)'CFLAGS = -DLINUX -DPGI -c'
+      write(iout,*)'OPT =  -O3 -ip -w'
+      write(iout,*)'LIBS = -Lxdrf -lxdrf'
       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_si...'
+      write(iout,*)'4P: CPPFLAGS = -DLINUX -DPGI -DAMD64 -DUNRES -D...'
+      write(iout,*)'4P: BIN = ../../../bin/unres/MD/unres_ifort_sin...'
+      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 a647966..5ae5a43 100644 (file)
--- a/source/unres/src_MD/energy_p_new_barrier.F
+++ b/source/unres/src_MD/energy_p_new_barrier.F
@@ -4775,9 +4775,11 @@ C
      & cosph1(maxsingle),sinph1(maxsingle),cosph2(maxsingle),
      & sinph2(maxsingle),cosph1ph2(maxdouble,maxdouble),
      & sinph1ph2(maxdouble,maxdouble)
-      logical lprn /.false./, lprn1 /.false./
+      logical lprn /.false./, lprn1 /.true./
       etheta=0.0D0
       do i=ithet_start,ithet_end
+        if ((itype(i-1).eq.ntyp1).or.(itype(i-2).eq.ntyp1).or.
+     &(itype(i).eq.ntyp1)) cycle
         dethetai=0.0d0
         dephii=0.0d0
         dephii1=0.0d0
@@ -5968,7 +5970,8 @@ cc Omicron is flat angle depending on the value of first digit
 c(see comment below)
 
         
-        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
@@ -6005,7 +6008,8 @@ 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/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 b/source/unres/src_MD/intcartderiv.F
index c220540..889bedd 100644 (file)
--- a/source/unres/src_MD/intcartderiv.F
+++ b/source/unres/src_MD/intcartderiv.F
@@ -149,6 +149,11 @@ c   Obtaining the gamma derivatives from cosine derivative
         endif                                                                                           
       enddo
 
+      do i=1,nres-1
+       do j=1,3
+        dc_norm2(j,i+nres)=-dc_norm(j,i+nres)
+       enddo
+      enddo
 Calculate derivative of Tauangle
 #ifdef PARINTDER
       do i=itau_start,itau_end
@@ -165,10 +170,10 @@ c the conventional case
         cost=dcos(theta(i))
         cost1=dcos(omicron(2,i-1))
         cosg=dcos(tauangle(1,i))
-        do j=1,3
-        dc_norm2(j,i-2+nres)=-dc_norm(j,i-2+nres)
+C        do j=1,3
+C        dc_norm2(j,i-2+nres)=-dc_norm(j,i-2+nres)
 cc       write(iout,*) dc_norm2(j,i-2+nres),"dcnorm"
-        enddo
+C        enddo
         scalp=scalar(dc_norm2(1,i-2+nres),dc_norm(1,i-1))
         fac0=1.0d0/(sint1*sint)
         fac1=cost*fac0
@@ -313,10 +318,10 @@ c the conventional case
         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        do j=1,3
+C        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
+C        enddo
         scalp=scalar(dc_norm2(1,i-2+nres),dc_norm(1,i-1+nres))
         fac0=1.0d0/(sint1*sint)
         fac1=cost*fac0

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