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Adam's changes to wham and cluster following previous commit
[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
b3fe055
..
03576c4
100644
(file)
--- a/
source/unres/src_MD-M/unres.F
+++ b/
source/unres/src_MD-M/unres.F
@@
-52,10
+52,11
@@
c call memmon_print_usage()
call init_task
if (me.eq.king)
call init_task
if (me.eq.king)
- & write(iout,*)'### LAST MODIFIED 4/25/08 7:29PM by adam'
+ & write(iout,*)'### LAST MODIFIED 11/22/15 10:36PM by czarek'
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/)')
@@
-136,15
+137,9
@@
c--------------------------------------------------------------------------
include 'COMMON.SETUP'
include 'COMMON.CONTROL'
include 'COMMON.IOUNITS'
include 'COMMON.SETUP'
include 'COMMON.CONTROL'
include 'COMMON.IOUNITS'
-c if (me.eq.king .or. .not. out1file) then
-c write (iout,*) "Calling chainbuild"
-c call flush(iout)
-c endif
+ if (me.eq.king .or. .not. out1file)
+ & write (iout,*) "Calling chainbuild"
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
@@
-201,13
+196,20
@@
c---------------------------------------------------------------------------
double precision energy(0:n_ene)
double precision energy_long(0:n_ene),energy_short(0:n_ene)
double precision varia(maxvar)
double precision energy(0:n_ene)
double precision energy_long(0:n_ene),energy_short(0:n_ene)
double precision varia(maxvar)
- if (indpdb.eq.0) call chainbuild
+ if (indpdb.eq.0) call chainbuild
+ print *,'dc',c(1,1)
+ if (indpdb.ne.0) then
+ dc(1,0)=c(1,1)
+ dc(2,0)=c(2,1)
+ dc(3,0)=c(3,1)
+ endif
#ifdef MPI
time00=MPI_Wtime()
#else
time00=tcpu()
#endif
call chainbuild_cart
#ifdef MPI
time00=MPI_Wtime()
#else
time00=tcpu()
#endif
call chainbuild_cart
+ print *,'dc',dc(1,0),dc(2,0),dc(3,0)
if (split_ene) then
print *,"Processor",myrank," after chainbuild"
icall=1
if (split_ene) then
print *,"Processor",myrank," after chainbuild"
icall=1
@@
-236,7
+238,9
@@
c---------------------------------------------------------------------------
etot =etota
call enerprint(energy(0))
call hairpin(.true.,nharp,iharp)
etot =etota
call enerprint(energy(0))
call hairpin(.true.,nharp,iharp)
+ print *,'after hairpin'
call secondary2(.true.)
call secondary2(.true.)
+ print *,'after secondary'
if (minim) then
crc overlap test
if (overlapsc) then
if (minim) then
crc overlap test
if (overlapsc) then
@@
-280,8
+284,10
@@
crc overlap test
#endif
print *,'# eval/s',evals
print *,'refstr=',refstr
#endif
print *,'# eval/s',evals
print *,'refstr=',refstr
- call hairpin(.true.,nharp,iharp)
+ call hairpin(.false.,nharp,iharp)
+ print *,'after hairpin'
call secondary2(.true.)
call secondary2(.true.)
+ print *,'after secondary'
call etotal(energy(0))
etot = energy(0)
call enerprint(energy(0))
call etotal(energy(0))
etot = energy(0)
call enerprint(energy(0))