gfortran fixes in local_move.f, energy_p_new.F & initialize_p.F

diff --git a/source/cluster/wham/src-M/energy_p_new.F b/source/cluster/wham/src-M/energy_p_new.F
index c02d085..8ad24c3 100644 (file)
--- a/source/cluster/wham/src-M/energy_p_new.F
+++ b/source/cluster/wham/src-M/energy_p_new.F
@@ -6373,7 +6373,7 @@ 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/cluster/wham/src/energy_p_new.F b/source/cluster/wham/src/energy_p_new.F
index 38090fe..fd30820 100644 (file)
--- a/source/cluster/wham/src/energy_p_new.F
+++ b/source/cluster/wham/src/energy_p_new.F
@@ -218,7 +218,7 @@ cd        write (iout,*) i,g_corr5_loc(i)
      &   +wturn4*fact(3)*gel_loc_turn4(i)
      &   +wturn3*fact(2)*gel_loc_turn3(i)
      &   +wturn6*fact(5)*gel_loc_turn6(i)
-     &   +wel_loc*fact(2)*gel_loc_loc(i)+
+     &   +wel_loc*fact(2)*gel_loc_loc(i)
      &   +wsccor*fact(1)*gsccor_loc(i)
       enddo
       endif
@@ -6371,7 +6371,7 @@ 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_CSA/COMMON.TORSION b/source/unres/src_CSA/COMMON.TORSION
index 6b6605f..d4cb8e4 100644 (file)
--- a/source/unres/src_CSA/COMMON.TORSION
+++ b/source/unres/src_CSA/COMMON.TORSION
@@ -1,11 +1,17 @@
 C Torsional constants of the rotation about virtual-bond dihedral angles
       double precision v1,v2,vlor1,vlor2,vlor3,v0
       integer itortyp,ntortyp,nterm,nlor,nterm_old
-      common/torsion/v0(maxtor,maxtor),v1(maxterm,maxtor,maxtor),
-     &    v2(maxterm,maxtor,maxtor),vlor1(maxlor,maxtor,maxtor),
-     &    vlor2(maxlor,maxtor,maxtor),vlor3(maxlor,maxtor,maxtor),
-     &    itortyp(ntyp),ntortyp,nterm(maxtor,maxtor),nlor(maxtor,maxtor) 
-     &    ,nterm_old
+      common/torsion/ v0(maxtor,maxtor),
+     &    v1(maxterm,maxtor,maxtor),
+     &    v2(maxterm,maxtor,maxtor),
+     &    vlor1(maxlor,maxtor,maxtor),
+     &    vlor2(maxlor,maxtor,maxtor),
+     &    vlor3(maxlor,maxtor,maxtor),
+     &    itortyp(ntyp),
+     &    ntortyp,
+     &    nterm(maxtor,maxtor),
+     &    nlor(maxtor,maxtor), 
+     &    nterm_old
 C 6/23/01 - constants for double torsionals
       double precision v1c,v1s,v2c,v2s
       integer ntermd_1,ntermd_2

diff --git a/source/unres/src_CSA_DiL/COMMON.TORSION b/source/unres/src_CSA_DiL/COMMON.TORSION
index 3c9ae39..8c12a50 100644 (file)
--- a/source/unres/src_CSA_DiL/COMMON.TORSION
+++ b/source/unres/src_CSA_DiL/COMMON.TORSION
@@ -1,15 +1,17 @@
 C Torsional constants of the rotation about virtual-bond dihedral angles
       double precision v1,v2,vlor1,vlor2,vlor3,v0
       integer itortyp,ntortyp,nterm,nlor,nterm_old
-      common/torsion/v0(-maxtor:maxtor,-maxtor:maxtor,2),
+      common/torsion/ v0(-maxtor:maxtor,-maxtor:maxtor,2),
      &    v1(maxterm,-maxtor:maxtor,-maxtor:maxtor,2),
      &    v2(maxterm,-maxtor:maxtor,-maxtor:maxtor,2),
      &    vlor1(maxlor,maxtor,maxtor),
-     &    vlor2(maxlor,maxtor,maxtor),vlor3(maxlor,maxtor,maxtor),
-     &    itortyp(-ntyp:ntyp),ntortyp,
-     &     nterm(-maxtor:maxtor,-maxtor:maxtor,2),
-     &     nlor(-maxtor:maxtor,-maxtor:maxtor,2) 
-     &    ,nterm_old
+     &    vlor2(maxlor,maxtor,maxtor),
+     &    vlor3(maxlor,maxtor,maxtor),
+     &    nterm(-maxtor:maxtor,-maxtor:maxtor,2),
+     &    nlor(-maxtor:maxtor,-maxtor:maxtor,2), 
+     &    itortyp(-ntyp:ntyp),
+     &    ntortyp,
+     &    nterm_old
 C 6/23/01 - constants for double torsionals
       double precision v1c,v1s,v2c,v2s
       integer ntermd_1,ntermd_2

diff --git a/source/unres/src_CSA_DiL/initialize_p.F b/source/unres/src_CSA_DiL/initialize_p.F
index 015faac..1ca9984 100644 (file)
--- a/source/unres/src_CSA_DiL/initialize_p.F
+++ b/source/unres/src_CSA_DiL/initialize_p.F
@@ -323,11 +323,11 @@ c---------------------------------------------------------------------------
       include 'COMMON.IOUNITS'
       include 'COMMON.DERIV'
       include 'COMMON.CONTACTS'
-      common /przechowalnia/ iturn3_start_all(0:MaxProcs),
-     & iturn3_end_all(0:MaxProcs),iturn4_start_all(0:MaxProcs),
-     & iturn4_end_all(0:MaxProcs),iatel_s_all(0:MaxProcs),
-     & iatel_e_all(0:MaxProcs),ielstart_all(maxres,0:MaxProcs-1),
-     & ielend_all(maxres,0:MaxProcs-1),
+      common /przechowalnia/ iturn3_start_all(0:max_fg_procs),
+     & iturn3_end_all(0:max_fg_procs),iturn4_start_all(0:max_fg_procs),
+     & iturn4_end_all(0:max_fg_procs),iatel_s_all(0:max_fg_procs),
+     &iatel_e_all(0:max_fg_procs),ielstart_all(maxres,0:max_fg_procs-1),
+     & ielend_all(maxres,0:max_fg_procs-1),
      & ntask_cont_from_all(0:max_fg_procs-1),
      & itask_cont_from_all(0:max_fg_procs-1,0:max_fg_procs-1),
      & ntask_cont_to_all(0:max_fg_procs-1),
@@ -1142,15 +1142,16 @@ c---------------------------------------------------------------------------
       include "COMMON.INTERACT"
       include "COMMON.SETUP"
       include "COMMON.IOUNITS"
-      integer ii,jj,itask(4),ntask_cont_to,itask_cont_to(0:MaxProcs-1)
+      integer ii,jj,itask(4),ntask_cont_to,
+     & itask_cont_to(0:max_fg_procs-1)
       logical flag
       integer iturn3_start_all,iturn3_end_all,iturn4_start_all,
      & iturn4_end_all,iatel_s_all,iatel_e_all,ielstart_all,ielend_all
-      common /przechowalnia/ iturn3_start_all(0:MaxProcs),
-     & iturn3_end_all(0:MaxProcs),iturn4_start_all(0:MaxProcs),
-     & iturn4_end_all(0:MaxProcs),iatel_s_all(0:MaxProcs),
-     & iatel_e_all(0:MaxProcs),ielstart_all(maxres,0:MaxProcs-1),
-     & ielend_all(maxres,0:MaxProcs-1)
+      common /przechowalnia/ iturn3_start_all(0:max_fg_procs),
+     & iturn3_end_all(0:max_fg_procs),iturn4_start_all(0:max_fg_procs),
+     & iturn4_end_all(0:max_fg_procs),iatel_s_all(0:max_fg_procs),
+     &iatel_e_all(0:max_fg_procs),ielstart_all(maxres,0:max_fg_procs-1),
+     & ielend_all(maxres,0:max_fg_procs-1)
       integer iproc,isent,k,l
 c Determines whether to send interaction ii,jj to other processors; a given
 c interaction can be sent to at most 2 processors.
@@ -1232,15 +1233,15 @@ c---------------------------------------------------------------------------
       include "COMMON.SETUP"
       include "COMMON.IOUNITS"
       integer ii,jj,itask(2),ntask_cont_from,
-     & itask_cont_from(0:MaxProcs-1)
+     & itask_cont_from(0:max_fg_procs-1)
       logical flag
       integer iturn3_start_all,iturn3_end_all,iturn4_start_all,
      & iturn4_end_all,iatel_s_all,iatel_e_all,ielstart_all,ielend_all
-      common /przechowalnia/ iturn3_start_all(0:MaxProcs),
-     & iturn3_end_all(0:MaxProcs),iturn4_start_all(0:MaxProcs),
-     & iturn4_end_all(0:MaxProcs),iatel_s_all(0:MaxProcs),
-     & iatel_e_all(0:MaxProcs),ielstart_all(maxres,0:MaxProcs-1),
-     & ielend_all(maxres,0:MaxProcs-1)
+      common /przechowalnia/ iturn3_start_all(0:max_fg_procs),
+     & iturn3_end_all(0:max_fg_procs),iturn4_start_all(0:max_fg_procs),
+     & iturn4_end_all(0:max_fg_procs),iatel_s_all(0:max_fg_procs),
+     &iatel_e_all(0:max_fg_procs),ielstart_all(maxres,0:max_fg_procs-1),
+     & ielend_all(maxres,0:max_fg_procs-1)
       integer iproc,k,l
       do iproc=fg_rank+1,nfgtasks-1
         do k=iturn3_start_all(iproc),iturn3_end_all(iproc)
@@ -1292,7 +1293,7 @@ c---------------------------------------------------------------------------
       subroutine add_task(iproc,ntask_cont,itask_cont)
       implicit none
       include "DIMENSIONS"
-      integer iproc,ntask_cont,itask_cont(0:MaxProcs-1)
+      integer iproc,ntask_cont,itask_cont(0:max_fg_procs-1)
       integer ii
       do ii=1,ntask_cont
         if (itask_cont(ii).eq.iproc) return

diff --git a/source/unres/src_CSA_DiL/local_move.f b/source/unres/src_CSA_DiL/local_move.f
index d02a9d1..763d3cc 100644 (file)
--- a/source/unres/src_CSA_DiL/local_move.f
+++ b/source/unres/src_CSA_DiL/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 +960,9 @@ 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)
+c      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.TORSION b/source/unres/src_MD-M/COMMON.TORSION
index 6b6605f..2a887a6 100644 (file)
--- a/source/unres/src_MD-M/COMMON.TORSION
+++ b/source/unres/src_MD-M/COMMON.TORSION
@@ -1,11 +1,17 @@
 C Torsional constants of the rotation about virtual-bond dihedral angles
       double precision v1,v2,vlor1,vlor2,vlor3,v0
       integer itortyp,ntortyp,nterm,nlor,nterm_old
-      common/torsion/v0(maxtor,maxtor),v1(maxterm,maxtor,maxtor),
-     &    v2(maxterm,maxtor,maxtor),vlor1(maxlor,maxtor,maxtor),
-     &    vlor2(maxlor,maxtor,maxtor),vlor3(maxlor,maxtor,maxtor),
-     &    itortyp(ntyp),ntortyp,nterm(maxtor,maxtor),nlor(maxtor,maxtor) 
-     &    ,nterm_old
+      common/torsion/ v0(maxtor,maxtor),
+     &    v1(maxterm,maxtor,maxtor),
+     &    v2(maxterm,maxtor,maxtor),
+     &    vlor1(maxlor,maxtor,maxtor),
+     &    vlor2(maxlor,maxtor,maxtor),
+     &    vlor3(maxlor,maxtor,maxtor),
+     &    nterm(maxtor,maxtor),
+     &    nlor(maxtor,maxtor), 
+     &    nterm_old,
+     &    itortyp(ntyp),
+     &    ntortyp
 C 6/23/01 - constants for double torsionals
       double precision v1c,v1s,v2c,v2s
       integer ntermd_1,ntermd_2

diff --git a/source/unres/src_MD-M/local_move.f b/source/unres/src_MD-M/local_move.f
index 3c15bc0..763d3cc 100644 (file)
--- a/source/unres/src_MD-M/local_move.f
+++ b/source/unres/src_MD-M/local_move.f
@@ -960,7 +960,9 @@ 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)
+c      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/wham/src-M/energy_p_new.F b/source/wham/src-M/energy_p_new.F
index fcc52c0..bd7cbae 100644 (file)
--- a/source/wham/src-M/energy_p_new.F
+++ b/source/wham/src-M/energy_p_new.F
@@ -6426,7 +6426,7 @@ 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/wham/src/energy_p_new.F b/source/wham/src/energy_p_new.F
index e57397b..5ddb6f9 100644 (file)
--- a/source/wham/src/energy_p_new.F
+++ b/source/wham/src/energy_p_new.F
@@ -6456,7 +6456,7 @@ 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