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[unres.git]
/
source
/
unres
/
src_MD
/
unres.F
diff --git
a/source/unres/src_MD/unres.F
b/source/unres/src_MD/unres.F
index
9ddf331
..
b8dd5ec
100644
(file)
--- a/
source/unres/src_MD/unres.F
+++ b/
source/unres/src_MD/unres.F
@@
-248,6
+248,7
@@
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
@@
-287,8
+288,8
@@
crc overlap test
if (refstr) call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
call briefout(0,etot)
endif
if (refstr) call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
call briefout(0,etot)
endif
- if (outpdb) call pdbout(etot,titel(:50),ipdb)
- if (outmol2) call mol2out(etot,titel(:50))
+ if (outpdb) call pdbout(etot,titel(:32),ipdb)
+ if (outmol2) call mol2out(etot,titel(:32))
return
end
c---------------------------------------------------------------------------
return
end
c---------------------------------------------------------------------------
@@
-325,8
+326,8
@@
c---------------------------------------------------------------------------
call enerprint(energy(0))
call intout
call briefout(0,etot)
call enerprint(energy(0))
call intout
call briefout(0,etot)
- if (outpdb) call pdbout(etot,titel(:50),ipdb)
- if (outmol2) call mol2out(etot,titel(:50))
+ if (outpdb) call pdbout(etot,titel(:32),ipdb)
+ if (outmol2) call mol2out(etot,titel(:32))
if (refstr) call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
write (iout,'(a,i3)') 'SUMSL return code:',iretcode
return
if (refstr) call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
write (iout,'(a,i3)') 'SUMSL return code:',iretcode
return
@@
-397,7
+398,7
@@
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
@@
-408,14
+409,14
@@
c---------------------------------------------------------------------------
close (intin)
open(intin,file=intinname,status='old')
close (intin)
open(intin,file=intinname,status='old')
- write (istat,'(a5,20a12)')"# ",
+ write (istat,'(a5,30a12)')"# ",
& (wname(print_order(i)),i=1,nprint_ene)
if (refstr) then
& (wname(print_order(i)),i=1,nprint_ene)
if (refstr) then
- write (istat,'(a5,20a12)')"# ",
+ write (istat,'(a5,30a12)')"# ",
& (ename(print_order(i)),i=1,nprint_ene),
& (ename(print_order(i)),i=1,nprint_ene),
- & "ETOT total","RMSD","nat.contact","nnt.contact"
+ & "ETOT total","RMSD","nat.contact","nnt.contact","cont.order"
else
else
- write (istat,'(a5,20a12)')"# ",
+ write (istat,'(a5,30a12)')"# ",
& (ename(print_order(i)),i=1,nprint_ene),"ETOT total"
endif
& (ename(print_order(i)),i=1,nprint_ene),"ETOT total"
endif
@@
-443,12
+444,12
@@
c Broadcast the order to compute internal coordinates to the slaves.
etot=energy(0)
if (refstr) then
call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
etot=energy(0)
if (refstr) then
call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
- write (istat,'(i5,20(f12.3))') iconf,
+ write (istat,'(i5,30(f12.3))') iconf,
& (energy(print_order(i)),i=1,nprint_ene),etot,
& rms,frac,frac_nn,co
cjlee end
else
& (energy(print_order(i)),i=1,nprint_ene),etot,
& rms,frac,frac_nn,co
cjlee end
else
- write (istat,'(i5,16(f12.3))') iconf,
+ write (istat,'(i5,30(f12.3))') iconf,
& (energy(print_order(i)),i=1,nprint_ene),etot
endif
enddo
& (energy(print_order(i)),i=1,nprint_ene),etot
endif
enddo
@@
-481,8
+482,9
@@
c Broadcast the order to compute internal coordinates to the slaves.
call geom_to_var(nvar,varia)
call chainbuild
endif
call geom_to_var(nvar,varia)
call chainbuild
endif
- write (iout,'(a,i7)') 'Conformation #',iconf
+
n=n+1
n=n+1
+ write (iout,*) 'Conformation #',iconf,' read'
imm=imm+1
ind(1)=1
ind(2)=n
imm=imm+1
ind(1)=1
ind(2)=n
@@
-519,7
+521,8
@@
c print *,'result received from worker ',man,' sending now'
iconf=ind(2)
write (iout,*)
write (iout,*)
iconf=ind(2)
write (iout,*)
write (iout,*)
- write (iout,'(a,2i7)') 'Conformation #',iconf,ind(5)
+ write (iout,*) 'Conformation #',iconf," sumsl return code ",
+ & ind(5)
etot=energy(0)
call enerprint(energy(0))
etot=energy(0)
call enerprint(energy(0))
@@
-527,17
+530,17
@@
c print *,'result received from worker ',man,' sending now'
c if (minim) call briefout(it,etot)
if (refstr) then
call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
c if (minim) call briefout(it,etot)
if (refstr) then
call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
- write (istat,'(i5,19(f12.3))') iconf,
+ write (istat,'(i5,30(f12.3))') iconf,
& (energy(print_order(i)),i=1,nprint_ene),etot,
& rms,frac,frac_nn,co
else
& (energy(print_order(i)),i=1,nprint_ene),etot,
& rms,frac,frac_nn,co
else
- write (istat,'(i5,15(f12.3))') iconf,
+ write (istat,'(i5,30(f12.3))') iconf,
& (energy(print_order(i)),i=1,nprint_ene),etot
endif
imm=imm-1
if (read_cart) then
& (energy(print_order(i)),i=1,nprint_ene),etot
endif
imm=imm-1
if (read_cart) then
- read (intin,'(e15.10,e15.5)',end=1101,err=1101) time,ene
+ read (intin,'(e15.10,e15.5)',end=11,err=11) time,ene
call read_x(intin,*11)
#ifdef MPI
c Broadcast the order to compute internal coordinates to the slaves.
call read_x(intin,*11)
#ifdef MPI
c Broadcast the order to compute internal coordinates to the slaves.
@@
-546,12
+549,13
@@
c Broadcast the order to compute internal coordinates to the slaves.
#endif
call int_from_cart1(.false.)
else
#endif
call int_from_cart1(.false.)
else
- read (intin,'(i5)',end=1101,err=1101) iconf
+ read (intin,'(i5)',end=11,err=11) iconf
call read_angles(intin,*11)
call geom_to_var(nvar,varia)
call chainbuild
endif
n=n+1
call read_angles(intin,*11)
call geom_to_var(nvar,varia)
call chainbuild
endif
n=n+1
+ write (iout,*) 'Conformation #',iconf,' read'
imm=imm+1
ind(1)=1
ind(2)=n
imm=imm+1
ind(1)=1
ind(2)=n
@@
-589,18
+593,19
@@
c Broadcast the order to compute internal coordinates to the slaves.
iconf=ind(2)
write (iout,*)
write (iout,*)
iconf=ind(2)
write (iout,*)
write (iout,*)
- write (iout,'(a,2i7)') 'Conformation #',iconf,ind(5)
+ write (iout,*) 'Conformation #',iconf," sumsl return code ",
+ & ind(5)
etot=energy(0)
call enerprint(energy(0))
call briefout(it,etot)
if (refstr) then
call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
etot=energy(0)
call enerprint(energy(0))
call briefout(it,etot)
if (refstr) then
call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
- write (istat,'(i5,19(f12.3))') iconf,
+ write (istat,'(i5,30(f12.3))') iconf,
& (energy(print_order(i)),i=1,nprint_ene),etot,
& rms,frac,frac_nn,co
else
& (energy(print_order(i)),i=1,nprint_ene),etot,
& rms,frac,frac_nn,co
else
- write (istat,'(i5,15(f12.3))') iconf,
+ write (istat,'(i5,30(f12.3))') iconf,
& (energy(print_order(i)),i=1,nprint_ene),etot
endif
nmin=nmin+1
& (energy(print_order(i)),i=1,nprint_ene),etot
endif
nmin=nmin+1
@@
-693,7
+698,7
@@
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)
@@
-732,6
+737,7
@@
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
+ call check_ecartint
return
20 call check_cartgrad
return
return
20 call check_cartgrad
return
@@
-769,7
+775,7
@@
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)
logical debug /.false./
call chainbuild
call etotal(energy(0))
logical debug /.false./
call chainbuild
call etotal(energy(0))