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Merge branch 'master' of mmka.chem.univ.gda.pl:unres
[unres.git]
/
source
/
unres
/
src_MD-M
/
unres.F
diff --git
a/source/unres/src_MD-M/unres.F
b/source/unres/src_MD-M/unres.F
index
b1ddb28
..
fab67a1
100644
(file)
--- a/
source/unres/src_MD-M/unres.F
+++ b/
source/unres/src_MD-M/unres.F
@@
-56,7
+56,6
@@
c call memmon_print_usage()
if (me.eq.king) call cinfo
C Read force field parameters and job setup data
call readrtns
if (me.eq.king) call cinfo
C Read force field parameters and job setup data
call readrtns
- call flush(iout)
C
if (me.eq.king .or. .not. out1file) then
write (iout,'(2a/)')
C
if (me.eq.king .or. .not. out1file) then
write (iout,'(2a/)')
@@
-137,9
+136,15
@@
c--------------------------------------------------------------------------
include 'COMMON.SETUP'
include 'COMMON.CONTROL'
include 'COMMON.IOUNITS'
include 'COMMON.SETUP'
include 'COMMON.CONTROL'
include 'COMMON.IOUNITS'
- if (me.eq.king .or. .not. out1file)
- & write (iout,*) "Calling chainbuild"
+c if (me.eq.king .or. .not. out1file) then
+c write (iout,*) "Calling chainbuild"
+c call flush(iout)
+c endif
call chainbuild
call chainbuild
+c if (me.eq.king .or. .not. out1file) then
+c write (iout,*) "Calling MD"
+c call flush(iout)
+c endif
call MD
return
end
call MD
return
end
@@
-253,6
+258,7
@@
crc overlap test
time1=tcpu()
#endif
call minim_dc(etot,iretcode,nfun)
time1=tcpu()
#endif
call minim_dc(etot,iretcode,nfun)
+ if(iretcode.eq.8) call check_ecartint
else
if (indpdb.ne.0) then
call bond_regular
else
if (indpdb.ne.0) then
call bond_regular
@@
-402,7
+408,7
@@
c---------------------------------------------------------------------------
include 'COMMON.SBRIDGE'
double precision varia(maxvar)
dimension ind(6)
include 'COMMON.SBRIDGE'
double precision varia(maxvar)
dimension ind(6)
- double precision energy(0:max_ene)
+ double precision energy(0:n_ene)
logical eof
eof=.false.
#ifdef MPI
logical eof
eof=.false.
#ifdef MPI
@@
-697,7
+703,7
@@
c---------------------------------------------------------------------------
include 'COMMON.MD'
include 'COMMON.SBRIDGE'
common /srutu/ icall
include 'COMMON.MD'
include 'COMMON.SBRIDGE'
common /srutu/ icall
- double precision energy(0:max_ene)
+ double precision energy(0:n_ene)
c do i=2,nres
c vbld(i)=vbld(i)+ran_number(-0.1d0,0.1d0)
c if (itype(i).ne.10)
c do i=2,nres
c vbld(i)=vbld(i)+ran_number(-0.1d0,0.1d0)
c if (itype(i).ne.10)
@@
-734,6
+740,8
@@
c enddo
print *,'icheckgrad=',icheckgrad
goto (10,20,30) icheckgrad
10 call check_ecartint
print *,'icheckgrad=',icheckgrad
goto (10,20,30) icheckgrad
10 call check_ecartint
+ write(iout,*) "kupadupa"
+ call check_ecartint
return
20 call check_cartgrad
return
return
20 call check_cartgrad
return
@@
-768,7
+776,7
@@
c---------------------------------------------------------------------------
include 'DIMENSIONS'
include 'COMMON.IOUNITS'
include 'COMMON.CONTROL'
include 'DIMENSIONS'
include 'COMMON.IOUNITS'
include 'COMMON.CONTROL'
- double precision energy(0:max_ene)
+ double precision energy(0:n_ene)
call chainbuild
call etotal(energy(0))
call enerprint(energy(0))
call chainbuild
call etotal(energy(0))
call enerprint(energy(0))