From: Adam Kazimierz Sieradzan <adasko@sun1.chem.univ.gda.pl>
Date: Fri, 5 Oct 2012 11:17:17 +0000 (-0400)
Subject: Poprawiony SCR_MD-M i dzialajacy
X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=commitdiff_plain;ds=sidebyside;h=09cef8a826bd79949bdefd4f8b5dae831a04979e;p=unres.git

Poprawiony SCR_MD-M i dzialajacy
---

diff --git a/bin/unres/MD-M/unres_Tc_procor_oldparm_em64-D-symetr.exe b/bin/unres/MD-M/unres_Tc_procor_oldparm_em64-D-symetr.exe
index 71157fe..8260e99 100755
Binary files a/bin/unres/MD-M/unres_Tc_procor_oldparm_em64-D-symetr.exe and b/bin/unres/MD-M/unres_Tc_procor_oldparm_em64-D-symetr.exe differ
diff --git a/source/unres/src_MD-M/Makefile b/source/unres/src_MD-M/Makefile
index 35006b3..4960339 100644
--- a/source/unres/src_MD-M/Makefile
+++ b/source/unres/src_MD-M/Makefile
@@ -14,8 +14,8 @@ INSTALL_DIR = /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh
 #FC= /usr/local/opt/intel/compiler60/ia32/bin/ifc
 FC= ifort
 
-#OPT =  -O3 -ip -w
-OPT = -g -CB
+OPT =  -O3 -ip -w
+#OPT = -g -CB
 #OPT = -g
 CFLAGS = -DSGI -c
 
diff --git a/source/unres/src_MD-M/cinfo.f b/source/unres/src_MD-M/cinfo.f
index 4e7d75d..f0d4a57 100644
--- a/source/unres/src_MD-M/cinfo.f
+++ b/source/unres/src_MD-M/cinfo.f
@@ -1,10 +1,10 @@
 C DO NOT EDIT THIS FILE - IT HAS BEEN GENERATED BY COMPINFO.C
-C 2 3 3438
+C 2 3 3452
       subroutine cinfo
       include 'COMMON.IOUNITS'
       write(iout,*)'++++ Compile info ++++'
-      write(iout,*)'Version 2.3 build 3438'
-      write(iout,*)'compiled Thu Oct  4 09:08:03 2012'
+      write(iout,*)'Version 2.3 build 3452'
+      write(iout,*)'compiled Thu Oct  4 13:46:14 2012'
       write(iout,*)'compiled by aks255@matrix.chem.cornell.edu'
       write(iout,*)'OS name:    Linux '
       write(iout,*)'OS release: 2.6.34.9-69.fc13.x86_64 '
@@ -17,7 +17,7 @@ C 2 3 3438
       write(iout,*)'	-DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORP...'
       write(iout,*)'INSTALL_DIR = /users/software/mpich-1.2.7p1_int...'
       write(iout,*)'FC= ifort'
-      write(iout,*)'OPT = -g -CB'
+      write(iout,*)'OPT =  -O3 -ip -w'
       write(iout,*)'CFLAGS = -DSGI -c'
       write(iout,*)'FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include'
       write(iout,*)'FFLAGS1 = -c -w -g -d2 -CA -CB -I$(INSTALL_DIR)...'
diff --git a/source/unres/src_MD-M/energy_p_new_barrier.F b/source/unres/src_MD-M/energy_p_new_barrier.F
index 38c5306..890fae3 100644
--- a/source/unres/src_MD-M/energy_p_new_barrier.F
+++ b/source/unres/src_MD-M/energy_p_new_barrier.F
@@ -5656,6 +5656,7 @@ C Set lprn=.true. for debugging
       lprn=.false.
 c     lprn=.true.
       etors_d=0.0D0
+c      write(iout,*) "a tu??"
       do i=iphid_start,iphid_end
         if (itype(i-2).eq.ntyp1 .or. itype(i-1).eq.ntyp1
      &      .or. itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) cycle
diff --git a/source/unres/src_MD-M/geomout.F b/source/unres/src_MD-M/geomout.F
index f12d33a..c6a3944 100644
--- a/source/unres/src_MD-M/geomout.F
+++ b/source/unres/src_MD-M/geomout.F
@@ -200,6 +200,7 @@ c------------------------------------------------------------------------
       include 'COMMON.INTERACT'
       include 'COMMON.NAMES'
       include 'COMMON.GEO'
+      include 'COMMON.TORSION'
       write (iout,'(/a)') 'Geometry of the virtual chain.'
       write (iout,'(7a)') '  Res  ','         d','     Theta',
      & '       Phi','       Dsc','     Alpha','      Omega'
diff --git a/source/unres/src_MD-M/initialize_p.F b/source/unres/src_MD-M/initialize_p.F
index ed4fb21..4b2b97b 100644
--- a/source/unres/src_MD-M/initialize_p.F
+++ b/source/unres/src_MD-M/initialize_p.F
@@ -194,6 +194,7 @@ c      call memmon_print_usage()
       dsc(ntyp1)=0.0D0
       do i=-maxtor,maxtor
         itortyp(i)=0
+cc      write (iout,*) "TU DOCHODZE",i,itortyp(i)
        do iblock=1,2
         do j=-maxtor,maxtor
           do k=1,maxterm
diff --git a/source/unres/src_MD-M/parmread.F b/source/unres/src_MD-M/parmread.F
index 33f017c..e214840 100644
--- a/source/unres/src_MD-M/parmread.F
+++ b/source/unres/src_MD-M/parmread.F
@@ -453,7 +453,7 @@ C
       do i=-ntyp,-1
        itortyp(i)=-itortyp(-i)
       enddo
-c      write (iout,*) 'ntortyp',ntortyp
+      write (iout,*) 'ntortyp',ntortyp
       do i=0,ntortyp-1
         do j=-ntortyp+1,ntortyp-1
           read (itorp,*,end=113,err=113) nterm(i,j,iblock),