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gfortran fixes for src_MD-M
author
Dawid Jagiela
<lightnir@chem.univ.gda.pl>
Fri, 23 Nov 2012 11:42:31 +0000
(12:42 +0100)
committer
Dawid Jagiela
<lightnir@chem.univ.gda.pl>
Fri, 23 Nov 2012 11:42:31 +0000
(12:42 +0100)
source/unres/src_CSA/local_move.f
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source/unres/src_MD-M/COMMON.MD
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source/unres/src_MD-M/MD_A-MTS.F
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source/unres/src_MD-M/energy_p_new_barrier.F
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source/unres/src_MD-M/stochfric.F
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source/unres/src_MD-M/together.F
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diff --git
a/source/unres/src_CSA/local_move.f
b/source/unres/src_CSA/local_move.f
index
d02a9d1
..
d9980fe
100644
(file)
--- 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
c$$$ endif
c The actual move, on residue i
- iretcode=move_res(min,max,i,c) ! Discard iretcode
+ iretcode=move_res(min,max,i) ! Discard iretcode
i=i+1
if (i.le.j) then
i=i+1
if (i.le.j) then
@@
-150,7
+150,7
@@
c$$$ endif
c$$$ endif
c The actual move, on residue j
c$$$ 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
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
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)
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
(file)
--- 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,
& 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,
& 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
(file)
--- 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 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
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
(file)
--- 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),
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
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
(file)
--- 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
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
do i=nnt,nct
ind=ind+1
ii = ind+m
@@
-530,7
+530,7
@@
c
include 'COMMON.INTERACT'
include 'COMMON.IOUNITS'
include 'COMMON.NAMES'
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
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
(file)
--- 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
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
logical non_conv
cjlee
iw_pdb=2