From: Dawid Jagiela <lightnir@chem.univ.gda.pl>
Date: Fri, 23 Nov 2012 11:42:31 +0000 (+0100)
Subject: gfortran fixes for src_MD-M
X-Git-Tag: v.3.2~50
X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=commitdiff_plain;h=395aa58d0681d84b591ddaab57bbee4b9e9d5dad

gfortran fixes for src_MD-M
---

diff --git a/source/unres/src_CSA/local_move.f b/source/unres/src_CSA/local_move.f
index d02a9d1..d9980fe 100644
--- a/source/unres/src_CSA/local_move.f
+++ b/source/unres/src_CSA/local_move.f
@@ -129,7 +129,7 @@ c$$$          endif
 c$$$        endif
 
 c     The actual move, on residue i
-        iretcode=move_res(min,max,i,c)  ! Discard iretcode
+        iretcode=move_res(min,max,i)  ! Discard iretcode
         i=i+1
 
         if (i.le.j) then
@@ -150,7 +150,7 @@ c$$$            endif
 c$$$          endif
 
 c     The actual move, on residue j
-          iretcode=move_res(min,max,j,c)  ! Discard iretcode
+          iretcode=move_res(min,max,j)  ! Discard iretcode
           j=j-1
         endif
       enddo
@@ -960,7 +960,8 @@ c      print *,'NO MOVES FOUND, BEST PHI IS',phi*rad2deg
           R(j,i)=vbl*R(j,i)
         enddo
       enddo
-      i=move_res(R(0,1),0.D0*deg2rad,180.D0*deg2rad)
+      imov=2
+      i=move_res(0.D0*deg2rad,180.D0*deg2rad,imov)
       print *,'RETURNED ',i
       print *,(R(i,3)/vbl,i=0,2)
 
diff --git a/source/unres/src_MD-M/COMMON.MD b/source/unres/src_MD-M/COMMON.MD
index 7b437fe..b17c722 100644
--- a/source/unres/src_MD-M/COMMON.MD
+++ b/source/unres/src_MD-M/COMMON.MD
@@ -54,7 +54,7 @@
      & rattle,RESPA
       common /inertia/ IP,ISC,MP,MSC
       double precision scal_fric,rwat,etawat,gamp,
-     & gamsc(ntyp),stdfp,stdfsc(ntyp),stdforcp(MAXRES),
+     & gamsc(ntyp1),stdfp,stdfsc(ntyp),stdforcp(MAXRES),
      & stdforcsc(MAXRES),pstok,restok(ntyp+1),cPoise,Rb
       common /langevin/ pstok,restok,gamp,gamsc,
      & stdfp,stdfsc,stdforcp,stdforcsc,rwat,etawat,cPoise,Rb,surfarea,
diff --git a/source/unres/src_MD-M/MD_A-MTS.F b/source/unres/src_MD-M/MD_A-MTS.F
index 6c6fb14..d3c3cb0 100644
--- a/source/unres/src_MD-M/MD_A-MTS.F
+++ b/source/unres/src_MD-M/MD_A-MTS.F
@@ -1605,7 +1605,7 @@ c Removing the velocity of the center of mass
       call chainbuild_cart
       call kinetic(EK)
       if (tbf) then
-        call verlet_bath(EK)
+        call verlet_bath
       endif	  
       kinetic_T=2.0d0/(dimen3*Rb)*EK
       if(me.eq.king.or..not.out1file)then
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 379fef0..a954c33 100644
--- a/source/unres/src_MD-M/energy_p_new_barrier.F
+++ b/source/unres/src_MD-M/energy_p_new_barrier.F
@@ -7897,7 +7897,7 @@ c----------------------------------------------------------------------------
       include 'COMMON.GEO'
       logical swap
       double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2),
-     & auxvec1(2),auxvec2(1),auxmat1(2,2)
+     & auxvec1(2),auxvec2(2),auxmat1(2,2)
       logical lprn
       common /kutas/ lprn
 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
diff --git a/source/unres/src_MD-M/stochfric.F b/source/unres/src_MD-M/stochfric.F
index 8faecc2..99a7502 100644
--- a/source/unres/src_MD-M/stochfric.F
+++ b/source/unres/src_MD-M/stochfric.F
@@ -355,7 +355,7 @@ c  Load the friction coefficients corresponding to peptide groups
 c  Load the friction coefficients corresponding to side chains
       m=nct-nnt
       ind=0
-      gamsc(21)=1.0d0
+      gamsc(ntyp1)=1.0d0
       do i=nnt,nct
         ind=ind+1
         ii = ind+m
@@ -530,7 +530,7 @@ c
       include 'COMMON.INTERACT'
       include 'COMMON.IOUNITS'
       include 'COMMON.NAMES'
-      double precision radius(maxres2),gamvec(maxres6)
+      double precision radius(maxres2),gamvec(maxres2)
       parameter (twosix=1.122462048309372981d0)
       logical lprn /.true./
 c
diff --git a/source/unres/src_MD-M/together.F b/source/unres/src_MD-M/together.F
index d94d221..b0e0997 100644
--- a/source/unres/src_MD-M/together.F
+++ b/source/unres/src_MD-M/together.F
@@ -810,7 +810,7 @@ c  receives and stores data from soldiers
       include 'COMMON.CONTACTS'
       dimension ind(9),xout(maxvar),eout(mxch*(mxch+1)/2+1)
 cjlee
-      double precision przes(3),obr(3,3)
+      double precision przes(3),obr(3,3),cout(2)
       logical non_conv
 cjlee
       iw_pdb=2