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 --cc bin/unres/MD/unres-mult-symetr_ifort_MPICH_E0LL2Y.exe
index 3128072,3128072..95469a3
Binary files differ

diff --cc bin/unres/MD/unres_ifort_MPICH_E0LL2Y.exe
index 0aff9aa,0aff9aa..8442e63
Binary files differ

diff --cc bin/unres/MINIM/unres_ifort_MIN_single_E0LL2Y.exe
index 23372d3,23372d3..0c0f61c
Binary files differ

diff --cc source/unres/src_CSA/geomout_min.F
index 5dab339,5dab339..5385714
--- 1/source/unres/src_CSA/geomout_min.F
--- 2/source/unres/src_CSA/geomout_min.F
+++ b/source/unres/src_CSA/geomout_min.F
@@@ -23,7 -23,7 +23,7 @@@ cmodel      write (iunit,'(a5,i6)') 'MO
       &           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 --cc source/unres/src_MD-M/DIMENSIONS
index 5131f4e,5131f4e..2b93b81
--- 1/source/unres/src_MD-M/DIMENSIONS
--- 2/source/unres/src_MD-M/DIMENSIONS
+++ b/source/unres/src_MD-M/DIMENSIONS
@@@ -28,7 -28,7 +28,7 @@@ C Max number of symetric chain
        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 --cc source/unres/src_MD-M/cinfo.f
index db23899,db23899..b3595dd
--- 1/source/unres/src_MD-M/cinfo.f
--- 2/source/unres/src_MD-M/cinfo.f
+++ b/source/unres/src_MD-M/cinfo.f
@@@ -1,31 -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 --cc source/unres/src_MD-M/geomout.F
index 51fe4ad,51fe4ad..d21b400
--- 1/source/unres/src_MD-M/geomout.F
--- 2/source/unres/src_MD-M/geomout.F
+++ b/source/unres/src_MD-M/geomout.F
@@@ -24,7 -24,7 +24,7 @@@ cmodel      write (iunit,'(a5,i6)') 'MO
       &           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 --cc source/unres/src_MD/checkder_p.F
Simple merge

diff --cc source/unres/src_MD/cinfo.f
index 788bb9d,aaefbc5..293f867
--- 1/source/unres/src_MD/cinfo.f
--- 2/source/unres/src_MD/cinfo.f
+++ b/source/unres/src_MD/cinfo.f
@@@ -1,37 -1,34 +1,33 @@@
  C DO NOT EDIT THIS FILE - IT HAS BEEN GENERATED BY COMPINFO.C
- C 3 2 161
 -C 3 2 132
++C 3 2 162
        subroutine cinfo
        include 'COMMON.IOUNITS'
        write(iout,*)'++++ Compile info ++++'
-       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,*)'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: 3.2.0-77-generic '
+       write(iout,*)'OS release: 3.2.0-70-generic '
        write(iout,*)'OS version:',
-      & ' #112-Ubuntu SMP Tue Feb 10 15:22:22 UTC 2015 '
+      & ' #105-Ubuntu SMP Wed Sep 24 19:49:16 UTC 2014 '
        write(iout,*)'flags:'
-       write(iout,*)'FC = ifort'
-       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,*)'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,*)'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_si...'
++      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_sin...'
++      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 --cc source/unres/src_MD/energy_p_new_barrier.F
index 5ae5a43,945c363..47583a4
--- 1/source/unres/src_MD/energy_p_new_barrier.F
--- 2/source/unres/src_MD/energy_p_new_barrier.F
+++ b/source/unres/src_MD/energy_p_new_barrier.F
@@@ -4930,11 -4942,11 +4942,9 @@@ C        if (i.gt.3) the
            enddo
          enddo
  10      continue
          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
@@@ -5968,10 -5982,9 +5980,10 @@@ cc Tauangle is torsional engle dependin
  c(see comment below)
  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

diff --cc source/unres/src_MD/geomout.F
index df698f5,df698f5..81f8db4
--- 1/source/unres/src_MD/geomout.F
--- 2/source/unres/src_MD/geomout.F
+++ b/source/unres/src_MD/geomout.F
@@@ -23,7 -23,7 +23,7 @@@ cmodel      write (iunit,'(a5,i6)') 'MO
       &           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 --cc source/unres/src_MIN/DIMENSIONS
index 8f3f01c,8f4e5ae..893b9b5
--- 1/source/unres/src_MIN/DIMENSIONS
--- 2/source/unres/src_MIN/DIMENSIONS
+++ b/source/unres/src_MIN/DIMENSIONS
@@@ -16,7 -16,7 +16,7 @@@ C Max. number of coarse-grain processor
        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 --cc source/unres/src_MIN/geomout_min.F
index 5dab339,5dab339..5385714
--- 1/source/unres/src_MIN/geomout_min.F
--- 2/source/unres/src_MIN/geomout_min.F
+++ b/source/unres/src_MIN/geomout_min.F
@@@ -23,7 -23,7 +23,7 @@@ cmodel      write (iunit,'(a5,i6)') 'MO
       &           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 --cc source/unres/src_MIN/unres_min.F
index 3cdbeef,3cdbeef..f1a33c8
--- 1/source/unres/src_MIN/unres_min.F
--- 2/source/unres/src_MIN/unres_min.F
+++ b/source/unres/src_MIN/unres_min.F
@@@ -78,7 -78,7 +78,8 @@@ C Fine-grain slaves just do energy and 
        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