Update

diff --git a/bin/unres/MD/unres_ifort_MPICH_GAB.exe b/bin/unres/MD/unres_ifort_MPICH_GAB.exe
index da4efff..c5b7bf1 100755 (executable)
Binary files a/bin/unres/MD/unres_ifort_MPICH_GAB.exe and b/bin/unres/MD/unres_ifort_MPICH_GAB.exe differ

diff --git a/bin/unres/MD/unres_ifort_single_E0LL2Y.exe b/bin/unres/MD/unres_ifort_single_E0LL2Y.exe
index 10f5546..651864e 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/wham/wham_ifort_MPICH_E0LL2Y.exe b/bin/wham/wham_ifort_MPICH_E0LL2Y.exe
index c93d86e..b84ec07 100755 (executable)
Binary files a/bin/wham/wham_ifort_MPICH_E0LL2Y.exe and b/bin/wham/wham_ifort_MPICH_E0LL2Y.exe differ

diff --git a/source/unres/src_MD/Makefile_MPICH_ifort b/source/unres/src_MD/Makefile_MPICH_ifort
index 5af741c..4505541 100644 (file)
--- a/source/unres/src_MD/Makefile_MPICH_ifort
+++ b/source/unres/src_MD/Makefile_MPICH_ifort
@@ -52,7 +52,7 @@ GAB: ${object} xdrf/libxdrf.a
 
 E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES -DISNAN -DMP -DMPI \
        -DSPLITELE -DLANG0
-E0LL2Y: BIN = ../../../bin/unres/MD/unres_ifort_MPICH_E0LL2Y-test.exe
+E0LL2Y: BIN = ../../../bin/unres/MD/unres_ifort_MPICH_E0LL2Y.exe
 E0LL2Y: ${object} xdrf/libxdrf.a
        cc -o compinfo compinfo.c
        ./compinfo | true

diff --git a/source/unres/src_MD/cinfo.f b/source/unres/src_MD/cinfo.f
deleted file mode 100644 (file)
index 71fc6a6..0000000
--- a/source/unres/src_MD/cinfo.f
+++ /dev/null
@@ -1,31 +0,0 @@
-C DO NOT EDIT THIS FILE - IT HAS BEEN GENERATED BY COMPINFO.C
-C 2 5 299
-      subroutine cinfo
-      include 'COMMON.IOUNITS'
-      write(iout,*)'++++ Compile info ++++'
-      write(iout,*)'Version 2.5 build 299'
-      write(iout,*)'compiled Wed Jul 18 03:29:18 2012'
-      write(iout,*)'compiled by jal47@matrix.chem.cornell.edu'
-      write(iout,*)'OS name:    Linux '
-      write(iout,*)'OS release: 2.6.34.9-69.fc13.x86_64 '
-      write(iout,*)'OS version:',
-     & ' #1 SMP Tue May 3 09:23:03 UTC 2011 '
-      write(iout,*)'flags:'
-      write(iout,*)'INSTALL_DIR = /users/software/mpich-1.2.7p1_int...'
-      write(iout,*)'FC= ifort'
-      write(iout,*)'OPT =  -g -ip -w -CB '
-      write(iout,*)'FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include '
-      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,*)'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 -DPGI -DUNRES ...'
-      write(iout,*)'GAB: BIN = ../../../bin/unres/MD/unres_ifort_MP...'
-      write(iout,*)'E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNR...'
-      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 9edadf8..03a7825 100644 (file)
--- a/source/unres/src_MD/energy_p_new_barrier.F
+++ b/source/unres/src_MD/energy_p_new_barrier.F
@@ -774,7 +774,6 @@ c      enddo
         do i=1,4*nres
           glocbuf(i)=gloc(i,icg)
         enddo
-#define DEBUG
 #ifdef DEBUG
       write (iout,*) "gloc_sc before reduce"
       do i=1,nres
@@ -783,7 +782,6 @@ c      enddo
        enddo
       enddo
 #endif
-#undef DEBUG
         do i=1,nres
          do j=1,3
           gloc_scbuf(j,i)=gloc_sc(j,i,icg)
@@ -802,7 +800,6 @@ c      enddo
         call MPI_Reduce(gloc_scbuf(1,1),gloc_sc(1,1,icg),3*nres,
      &    MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR)
         time_reduce=time_reduce+MPI_Wtime()-time00
-#define DEBUG
 #ifdef DEBUG
       write (iout,*) "gloc_sc after reduce"
       do i=1,nres
@@ -811,7 +808,6 @@ c      enddo
        enddo
       enddo
 #endif
-#undef DEBUG
 #ifdef DEBUG
       write (iout,*) "gloc after reduce"
       do i=1,4*nres

diff --git a/source/unres/src_MIN/Makefile b/source/unres/src_MIN/Makefile
deleted file mode 120000 (symlink)
index 27e5786..0000000
--- a/source/unres/src_MIN/Makefile
+++ /dev/null
@@ -1 +0,0 @@
-Makefile_OLDPARM_ifort
\ No newline at end of file

diff --git a/source/unres/src_MIN/cinfo.f b/source/unres/src_MIN/cinfo.f
deleted file mode 100644 (file)
index f9fdbc8..0000000
--- a/source/unres/src_MIN/cinfo.f
+++ /dev/null
@@ -1,8 +0,0 @@
-C DO NOT EDIT THIS FILE - IT HAS BEEN GENERATED BY COMPINFO.C
-C 2 4 3232
-      subroutine cinfo
-      include 'COMMON.IOUNITS'
-      write(iout,*)'++++ Compile info ++++'
-      write(iout,*)'Version MINI energy and minimization only'
-      return
-      end

diff --git a/source/unres/src_MIN/readrtns_min.F b/source/unres/src_MIN/readrtns_min.F
index b6f8e2e..dee929a 100644 (file)
--- a/source/unres/src_MIN/readrtns_min.F
+++ b/source/unres/src_MIN/readrtns_min.F
@@ -118,8 +118,7 @@ C Set up the time limit (caution! The time must be input in minutes!)
       dccart=(index(controlcard,'CART').gt.0)
       overlapsc=(index(controlcard,'OVERLAP').gt.0)
       overlapsc=.not.overlapsc
-      searchsc=(index(controlcard,'NOSEARCHSC').gt.0)
-      searchsc=.not.searchsc
+      searchsc=(index(controlcard,'SEARCHSC').gt.0)
       sideadd=(index(controlcard,'SIDEADD').gt.0)
       energy_dec=(index(controlcard,'ENERGY_DEC').gt.0)
       outpdb=(index(controlcard,'PDBOUT').gt.0)
@@ -432,7 +431,7 @@ c        call contact(.false.,ncont_ref,icont_ref,co)
             nsi=0
             fail=.true.
             do while (fail.and.nsi.le.maxsi)
-c              call gen_side(iti,theta(i+1),alph(i),omeg(i),fail)
+              call gen_side(iti,theta(i+1),alph(i),omeg(i),fail)
               nsi=nsi+1
             enddo
             if(fail) write(iout,*)'Adding sidechain failed for res ',
@@ -691,7 +690,7 @@ C initial geometry.
 #endif
             do itrial=1,100
               itmp=1
-c              call gen_rand_conf(itmp,*30)
+              call gen_rand_conf(itmp,*30)
               goto 40
    30         write (iout,*) 'Failed to generate random conformation',
      &          ', itrial=',itrial
@@ -718,7 +717,7 @@ c              call gen_rand_conf(itmp,*30)
 #else
           do itrial=1,100
             itmp=1
-c            call gen_rand_conf(itmp,*31)
+            call gen_rand_conf(itmp,*31)
             goto 40
    31       write (iout,*) 'Failed to generate random conformation',
      &        ', itrial=',itrial

diff --git a/source/unres/src_MIN/unres_min.F b/source/unres/src_MIN/unres_min.F
index 1e97d6e..3cdbeef 100644 (file)
--- a/source/unres/src_MIN/unres_min.F
+++ b/source/unres/src_MIN/unres_min.F
@@ -141,6 +141,18 @@ c      call hairpin(.true.,nharp,iharp)
 c      call secondary2(.true.)
       if (minim) then
 
+crc overlap test
+        if (overlapsc) then
+          print *, 'Calling OVERLAP_SC'
+          call overlap_sc(fail)
+        endif
+
+        if (searchsc) then
+          call sc_move(2,nres-1,10,1d10,nft_sc,etot)
+          print *,'SC_move',nft_sc,etot
+          write(iout,*) 'SC_move',nft_sc,etot
+        endif
+
         if (dccart) then
           print *, 'Calling MINIM_DC'
 #ifdef MPI

diff --git a/source/wham/src/Makefile_MPICH_ifort b/source/wham/src/Makefile_MPICH_ifort
index 2a95ca8..1d4a159 100644 (file)
--- a/source/wham/src/Makefile_MPICH_ifort
+++ b/source/wham/src/Makefile_MPICH_ifort
@@ -61,7 +61,7 @@ GAB: ${objects} ${objects_compar} xdrf/libxdrf.a
        ./compinfo
        ${FC} -c ${FFLAGS} cinfo.f
        $(FC) ${OPT} ${objects} ${objects_compar} cinfo.o \
-       ${LIBS} -static-intel -o ${BIN}/wham_ifort_MPICH_GAB.exe
+       ${LIBS} -static-intel -o ${BIN}/wham_ifort_MPICH_GAB-DEBUG.exe
 
 E0LL2Y: CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLITELE -DPROCOR -DPGI -DISNAN -DAMD64 
 E0LL2Y: ${objects} ${objects_compar} xdrf/libxdrf.a
@@ -69,7 +69,7 @@ E0LL2Y: ${objects} ${objects_compar} xdrf/libxdrf.a
        ./compinfo
        ${FC} -c ${FFLAGS} cinfo.f
        $(FC) ${OPT} ${objects} ${objects_compar} cinfo.o \
-       ${LIBS} -static-intel -o ${BIN}/wham_ifort_MPICH_E0LL2Y-debug.exe
+       ${LIBS} -static-intel -o ${BIN}/wham_ifort_MPICH_E0LL2Y-DEBUG.exe
 
 xdrf/libxdrf.a:
        cd xdrf && make

diff --git a/source/wham/src/enecalc1.F b/source/wham/src/enecalc1.F
index c431153..459f395 100644 (file)
--- a/source/wham/src/enecalc1.F
+++ b/source/wham/src/enecalc1.F
@@ -212,12 +212,11 @@ c        call pdbout(ii+1,beta_h(ib,ipar),efree,energia(0),0.0d0,rmsdev)
           do k=1,21
             enetb(k,iii+1,iparm)=energia(k)
           enddo
+#define DEBUG
 #ifdef DEBUG
           write (iout,'(2i5,f10.1,3e15.5)') i,iii,
      &     1.0d0/(beta_h(ib,ipar)*1.987D-3),energia(0),eini,efree
-c          call enerprint(energia(0),fT)
-#endif
-#ifdef DEBUG
+          call enerprint(energia(0),fT)
           write (iout,'(8f10.5)') ((c(l,k),l=1,3),k=1,nres)
           write (iout,'(8f10.5)') ((c(l,k+nres),l=1,3),k=nnt,nct)
           write (iout,'(8f10.4)') (vbld(k),k=nnt+1,nct)
@@ -230,8 +229,14 @@ c          call enerprint(energia(0),fT)
           write (iout,'(8f10.5)') (q(k,iii+1),k=1,nQ)
           write (iout,'(f10.5,i10)') rmsdev,iscor
           call enerprint(energia(0),fT)
+        write(liczba,'(bz,i3.3)') me
+        nazwa="test"//liczba//".pdb"
+        write (iout,*) "pdb file",nazwa
+        open (ipdb,file=nazwa,position="append")
         call pdbout(ii+1,beta_h(ib,ipar),efree,energia(0),0.0d0,rmsdev)
+        close(ipdb)
 #endif
+#undef DEBUG
         endif
 
         enddo ! iparm

diff --git a/source/wham/src/energy_p_new.F b/source/wham/src/energy_p_new.F
index cb4b7b0..e57397b 100644 (file)
--- a/source/wham/src/energy_p_new.F
+++ b/source/wham/src/energy_p_new.F
@@ -3100,8 +3100,8 @@ c
           nbi=nbondterm(iti)
           if (nbi.eq.1) then
             diff=vbld(i+nres)-vbldsc0(1,iti)
-c            write (iout,*) i,iti,vbld(i+nres),vbldsc0(1,iti),diff,
-c     &      AKSC(1,iti),AKSC(1,iti)*diff*diff
+            write (iout,*) i,iti,vbld(i+nres),vbldsc0(1,iti),diff,
+     &      AKSC(1,iti),AKSC(1,iti)*diff*diff
             estr=estr+0.5d0*AKSC(1,iti)*diff*diff
             do j=1,3
               gradbx(j,i)=AKSC(1,iti)*diff*dc(j,i+nres)/vbld(i+nres)
@@ -3130,8 +3130,8 @@ c     &      AKSC(1,iti),AKSC(1,iti)*diff*diff
               usum=usum+uprod1
               usumsqder=usumsqder+ud(j)*uprod2
             enddo
-c            write (iout,*) i,iti,vbld(i+nres),(vbldsc0(j,iti),
-c     &      AKSC(j,iti),abond0(j,iti),u(j),j=1,nbi)
+            write (iout,*) i,iti,vbld(i+nres),(vbldsc0(j,iti),
+     &      AKSC(j,iti),abond0(j,iti),u(j),j=1,nbi)
             estr=estr+uprod/usum
             do j=1,3
              gradbx(j,i)=usumsqder/(usum*usum)*dc(j,i+nres)/vbld(i+nres)