Merge branch 'master' of mmka.chem.univ.gda.pl:unres into homology

Conflicts:
	bin/unres/MD/unres_ifort_MPICH_E0LL2Y.exe
	bin/unres/MD/unres_ifort_MPICH_GAB.exe
	source/unres/src_MD/MREMD.F
	source/unres/src_MD/cinfo.f

diff --cc .gitignore
Simple merge

diff --cc bin/unres/MD/unres_ifort_MPICH_E0LL2Y.exe
index 16d090c,0aff9aa..0000000
deleted file mode 100755,100755
Binary files differ

diff --cc bin/unres/MD/unres_ifort_MPICH_E0LL2Y_2.exe
index 0000000,0000000..8b200ad
new file mode 100755 (executable)
Binary files differ

diff --cc source/unres/src_MD/CMakeLists.txt
index df8ace6,c210fdc..fc4af69
--- 1/source/unres/src_MD/CMakeLists.txt
--- 2/source/unres/src_MD/CMakeLists.txt
+++ b/source/unres/src_MD/CMakeLists.txt
@@@ -79,22 -80,8 +80,9 @@@ set(UNRES_MD_SRC
        thread.F 
        unres.F
        ssMD.F
 +      dfa.F
  )
  
- if(Fortran_COMPILER_NAME STREQUAL "ifort")
-   set(UNRES_MD_SRC0 ${UNRES_MD_SRC0} prng.f ) 
- elseif(Fortran_COMPILER_NAME STREQUAL "mpif90")
-   set(UNRES_MD_SRC0 ${UNRES_MD_SRC0} prng.f )
- elseif(Fortran_COMPILER_NAME STREQUAL "f95")
-   set(UNRES_MD_SRC0 ${UNRES_MD_SRC0} prng.f )
- elseif(Fortran_COMPILER_NAME STREQUAL "gfortran")
-   set(UNRES_MD_SRC0 ${UNRES_MD_SRC0} prng.f )
- else()
-   set(UNRES_MD_SRC0 ${UNRES_MD_SRC0} prng_32.F )
- endif (Fortran_COMPILER_NAME STREQUAL "ifort")
- 
- 
  set(UNRES_MD_SRC3 
        energy_p_new_barrier.F 
        energy_p_new-sep_barrier.F 

diff --cc source/unres/src_MD/COMMON.SCCOR
index 8de6d3c,208d60b..c7f1e3c
--- 1/source/unres/src_MD/COMMON.SCCOR
--- 2/source/unres/src_MD/COMMON.SCCOR
+++ b/source/unres/src_MD/COMMON.SCCOR
@@@ -4,8 -4,12 +4,12 @@@ cc Parameters of the SCCOR ter
       &                 dcostau,dsintau,dtauangle,dcosomicron,
       &                 domicron,v0sccor
        integer nterm_sccor,isccortyp,nsccortyp,nlor_sccor
-       common/sccor/v1sccor(maxterm_sccor,3,20,20),
-      &    v2sccor(maxterm_sccor,3,20,20),
+       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),
       &    vlor1sccor(maxterm_sccor,20,20),
       &    vlor2sccor(maxterm_sccor,20,20),
       &    vlor3sccor(maxterm_sccor,20,20),gloc_sc(3,0:maxres2,10),

diff --cc source/unres/src_MD/MREMD.F
index cf6a411,743cc8f..7ae6430
--- 1/source/unres/src_MD/MREMD.F
--- 2/source/unres/src_MD/MREMD.F
+++ b/source/unres/src_MD/MREMD.F
@@@ -2033,7 -1996,7 +2033,11 @@@ c     &                (d_restart1(j,i+
                enddo
               endif
  #endif
++c<<<<<<< HEAD
 +c Corrected AL 8/19/2014: each processor needs whole iset array not only its
++cv=======
+ Corrected AL 8/19/2014: each processor needs whole iset array not only its
++c>>>>>>> 66693b0684c228404e7aadcffe6d2a8c9f489063
  c own element
  c              call mpi_scatter(i2set,1,mpi_integer,
  c     &           iset,1,mpi_integer,king,

diff --cc source/unres/src_MD/Makefile_MPICH_ifort
index ebdb428,3d99570..966466d
--- 1/source/unres/src_MD/Makefile_MPICH_ifort
--- 2/source/unres/src_MD/Makefile_MPICH_ifort
+++ b/source/unres/src_MD/Makefile_MPICH_ifort
@@@ -10,8 -10,6 +10,8 @@@ FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/inc
  FFLAGS1 = -c  -g -CA -CB -I$(INSTALL_DIR)/include 
  FFLAGS2 = -c  -g -O0 -I$(INSTALL_DIR)/include  
  FFLAGSE = -c  -O3 -ipo  -opt_report -I$(INSTALL_DIR)/include
- # FFLAGS = ${FFLAGS1}
- # FFLAGSE = ${FFLAGS1}
++FFLAGS = ${FFLAGS1}
++FFLAGSE = ${FFLAGS1}
  
  
  LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdrf.a

diff --cc source/unres/src_MD/cinfo.f
index 6bd4036,aaefbc5..ede7c39
--- 1/source/unres/src_MD/cinfo.f
--- 2/source/unres/src_MD/cinfo.f
+++ b/source/unres/src_MD/cinfo.f
@@@ -1,31 -1,34 +1,35 @@@
  C DO NOT EDIT THIS FILE - IT HAS BEEN GENERATED BY COMPINFO.C
- C 3 2 305
 -C 3 2 132
++C 0 40376 3
        subroutine cinfo
        include 'COMMON.IOUNITS'
        write(iout,*)'++++ Compile info ++++'
-       write(iout,*)'Version 3.2 build 305'
-       write(iout,*)'compiled Tue Feb 17 15:20:55 2015'
 -      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 0.40376 build 3'
++      write(iout,*)'compiled Wed Feb 25 11:40:13 2015'
 +      write(iout,*)'compiled by felipe@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,*)'FFLAGS = ${FFLAGS1}'
++      write(iout,*)'FFLAGSE = ${FFLAGS1}'
 +      write(iout,*)'LIBS = -L$(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: 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,*)'E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNR...'
++      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 --cc source/unres/src_MD/energy_p_new_barrier.F
Simple merge