Merge branch 'adam' into devel

Conflicts:
	source/unres/src_MD/Makefile_MPICH_ifort

diff --git a/.gitignore b/.gitignore
index 25485f3..c0b1de6 100644 (file)
--- a/.gitignore
+++ b/.gitignore
@@ -17,3 +17,4 @@ mapcheck/
 run/
 sympcheck/
 compinfo
+DIL/

diff --git a/bin/unres/MD/unres_ifort_MPICH_GAB.exe b/bin/unres/MD/unres_ifort_MPICH_GAB.exe
index 2ffec15..da4efff 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_GAB.exe b/bin/unres/MD/unres_ifort_single_GAB.exe
index 66109ea..228bcd7 100755 (executable)
Binary files a/bin/unres/MD/unres_ifort_single_GAB.exe and b/bin/unres/MD/unres_ifort_single_GAB.exe differ

diff --git a/bin/wham/wham_multparm-ham_rep-oldparm b/bin/wham/wham_multparm-ham_rep-oldparm
index 2ddc49d..4a34607 100755 (executable)
Binary files a/bin/wham/wham_multparm-ham_rep-oldparm and b/bin/wham/wham_multparm-ham_rep-oldparm differ

diff --git a/source/unres/src_MD/COMMON.SCCOR b/source/unres/src_MD/COMMON.SCCOR
index ca6210f..ccfe0c4 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,3,20,20),
      &    v2sccor(maxterm_sccor,3,20,20),
-     &    v0sccor(maxterm_sccor,20),
+     &    v0sccor(ntyp,ntyp),
      &    nterm_sccor(ntyp,ntyp),isccortyp(ntyp),nsccortyp,
      &    nlor_sccor(ntyp,ntyp),vlor1sccor(maxterm_sccor,20,20),
      &    vlor2sccor(maxterm_sccor,20,20),

diff --git a/source/unres/src_MD/cinfo.f b/source/unres/src_MD/cinfo.f
deleted file mode 100644 (file)
index 08263ac..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 5 298
-      subroutine cinfo
-      include 'COMMON.IOUNITS'
-      write(iout,*)'++++ Compile info ++++'
-      write(iout,*)'Version 2.5 build 298'
-      write(iout,*)'compiled Thu Jul  5 05:49:13 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/wham/src/Makefile b/source/wham/src/Makefile
deleted file mode 120000 (symlink)
index 8453cdd..0000000
--- a/source/wham/src/Makefile
+++ /dev/null
@@ -1 +0,0 @@
-Makefile_MPICH_ifort
\ No newline at end of file

diff --git a/source/wham/src/cinfo.f b/source/wham/src/cinfo.f
deleted file mode 100644 (file)
index ae30211..0000000
--- a/source/wham/src/cinfo.f
+++ /dev/null
@@ -1,62 +0,0 @@
-C DO NOT EDIT THIS FILE - IT HAS BEEN GENERATED BY COMPINFO.C
-C 0 0 570
-      subroutine cinfo
-      include 'COMMON.IOUNITS'
-      write(iout,*)'++++ Compile info ++++'
-      write(iout,*)'Version 0.0 build 570'
-      write(iout,*)'compiled Thu Jul  5 03:32:30 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,*)'BIN = ../../../bin/wham'
-      write(iout,*)'FC= ifort'
-      write(iout,*)'OPT = -mcmodel=medium -O3 -ip -w'
-      write(iout,*)'FFLAGS = ${OPT} -c -I. -I./include_unres -I$(IN...'
-      write(iout,*)'LIBS = -L$(INSTALL_DIR)/lib -lmpich -lpmpich .....'
-      write(iout,*)'objects = \\'
-      write(iout,*)'   wham_multparm.o \\'
-      write(iout,*)'   bxread.o \\'
-      write(iout,*)'   xread.o \\'
-      write(iout,*)'   cxread.o \\'
-      write(iout,*)'   enecalc1.o \\'
-      write(iout,*)'   energy_p_new.o \\'
-      write(iout,*)'   gnmr1.o \\'
-      write(iout,*)'   initialize_p.o \\'
-      write(iout,*)'   molread_zs.o \\'
-      write(iout,*)'   openunits.o \\'
-      write(iout,*)'   readrtns.o \\'
-      write(iout,*)'   arcos.o \\'
-      write(iout,*)'   cartder.o \\'
-      write(iout,*)'   cartprint.o \\'
-      write(iout,*)'   chainbuild.o \\'
-      write(iout,*)'   geomout.o \\'
-      write(iout,*)'   icant.o \\'
-      write(iout,*)'   intcor.o \\'
-      write(iout,*)'   int_from_cart.o \\'
-      write(iout,*)'   make_ensemble1.o \\'
-      write(iout,*)'   matmult.o \\'
-      write(iout,*)'   misc.o \\'
-      write(iout,*)'   mygetenv.o \\'
-      write(iout,*)'   parmread.o \\'
-      write(iout,*)'   pinorm.o \\'
-      write(iout,*)'   printmat.o \\'
-      write(iout,*)'   proc_proc.o \\'
-      write(iout,*)'   rescode.o \\'
-      write(iout,*)'   setup_var.o \\'
-      write(iout,*)'   slices.o \\'
-      write(iout,*)'   store_parm.o \\'
-      write(iout,*)'   timing.o \\'
-      write(iout,*)'   wham_calc1.o'
-      write(iout,*)'objects_compar = \\'
-      write(iout,*)'        readrtns_compar.o \\'
-      write(iout,*)'        readpdb.o fitsq.o contact.o \\'
-      write(iout,*)'        elecont.o contfunc.o cont_frag.o conf_c...'
-      write(iout,*)'GAB: CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLITEL...'
-      write(iout,*)'E0LL2Y: CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLI...'
-      write(iout,*)'++++ End of compile info ++++'
-      return
-      end

diff --git a/source/wham/src/include_unres/COMMON.SCCOR b/source/wham/src/include_unres/COMMON.SCCOR
index efab24f..28d748a 100644 (file)
--- a/source/wham/src/include_unres/COMMON.SCCOR
+++ b/source/wham/src/include_unres/COMMON.SCCOR
@@ -6,7 +6,7 @@ cc Parameters of the SCCOR term
       integer nterm_sccor,isccortyp,nsccortyp,nlor_sccor
       common /sccor/ v1sccor(maxterm_sccor,3,20,20),
      &    v2sccor(maxterm_sccor,3,20,20),
-     &    v0sccor(maxterm_sccor,20),
+     &    v0sccor(ntyp,ntyp),
      &    vlor1sccor(maxterm_sccor,20,20),
      &    vlor2sccor(maxterm_sccor,20,20),
      &    vlor3sccor(maxterm_sccor,20,20),gloc_sc(3,0:maxres2,10),