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update 5D
[unres.git]
/
source
/
unres
/
src_MD
/
MD_A-MTS.F
diff --git
a/source/unres/src_MD/MD_A-MTS.F
b/source/unres/src_MD/MD_A-MTS.F
index
29e4fcb
..
ffafe1d
100644
(file)
--- a/
source/unres/src_MD/MD_A-MTS.F
+++ b/
source/unres/src_MD/MD_A-MTS.F
@@
-1096,7
+1096,7
@@
c Backup the coordinates, velocities, and accelerations
if(tnp .or. tnp1) then
#ifndef G77
if(tnp .or. tnp1) then
#ifndef G77
- write (iout,'(a3,7f)') "TTT",EK,s_np,potE,pi_np,Csplit,
+ write (iout,'(a3,7f20.10)') "TTT",EK,s_np,potE,pi_np,Csplit,
& E_long,energia_short(0)
#else
write (iout,'(a3,7f20.10)') "TTT",EK,s_np,potE,pi_np,Csplit,
& E_long,energia_short(0)
#else
write (iout,'(a3,7f20.10)') "TTT",EK,s_np,potE,pi_np,Csplit,
@@
-1806,6
+1806,7
@@
c rest2name = prefix(:ilen(prefix))//'.rst'
write (iout,'(i3,3f10.5,3x,3f10.5)') i,(d_t(j,i),j=1,3),
& (d_t(j,i+nres),j=1,3)
enddo
write (iout,'(i3,3f10.5,3x,3f10.5)') i,(d_t(j,i),j=1,3),
& (d_t(j,i+nres),j=1,3)
enddo
+ call flush(iout)
c Zeroing the total angular momentum of the system
write(iout,*) "Calling the zero-angular
& momentum subroutine"
c Zeroing the total angular momentum of the system
write(iout,*) "Calling the zero-angular
& momentum subroutine"
@@
-1823,6
+1824,7
@@
c Removing the velocity of the center of mass
if(me.eq.king.or..not.out1file)then
write (iout,*) "vcm right after adjustment:"
write (iout,*) (vcm(j),j=1,3)
if(me.eq.king.or..not.out1file)then
write (iout,*) "vcm right after adjustment:"
write (iout,*) (vcm(j),j=1,3)
+ call flush(iout)
endif
if (.not.rest) then
call chainbuild
endif
if (.not.rest) then
call chainbuild
@@
-1855,7
+1857,7
@@
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
@@
-2074,10
+2076,11
@@
c write (iout,*) "RANDOM_VEL dimen",dimen
lowb=-5*sigv
highb=5*sigv
d_t_work_new(ii)=anorm_distr(xv,sigv,lowb,highb)
lowb=-5*sigv
highb=5*sigv
d_t_work_new(ii)=anorm_distr(xv,sigv,lowb,highb)
-c write (iout,*) "i",i," ii",ii," geigen",geigen(i),
-c & " d_t_work_new",d_t_work_new(ii)
+ write (iout,*) "i",i," ii",ii," geigen",geigen(i),
+ & " d_t_work_new",d_t_work_new(ii)
enddo
enddo
enddo
enddo
+ call flush(iout)
c diagnostics
c Ek1=0.0d0
c ii=0
c diagnostics
c Ek1=0.0d0
c ii=0
@@
-2098,8
+2101,8
@@
c Transform velocities to UNRES coordinate space
d_t_work(ind)=d_t_work(ind)
& +Gvec(i,j)*d_t_work_new((j-1)*3+k+1)
enddo
d_t_work(ind)=d_t_work(ind)
& +Gvec(i,j)*d_t_work_new((j-1)*3+k+1)
enddo
-c write (iout,*) "i",i," ind",ind," d_t_work",d_t_work(ind)
-c call flush(iout)
+ write (iout,*) "i",i," ind",ind," d_t_work",d_t_work(ind)
+ call flush(iout)
enddo
enddo
c Transfer to the d_t vector
enddo
enddo
c Transfer to the d_t vector
@@
-2116,6
+2119,7
@@
c Transfer to the d_t vector
c do i=0,nres-1
c write (iout,*) "d_t",i,(d_t(j,i),j=1,3)
c enddo
c do i=0,nres-1
c write (iout,*) "d_t",i,(d_t(j,i),j=1,3)
c enddo
+c call flush(iout)
do i=nnt,nct
if (itype(i).ne.10) then
do j=1,3
do i=nnt,nct
if (itype(i).ne.10) then
do j=1,3
@@
-2124,10
+2128,10
@@
c enddo
enddo
endif
enddo
enddo
endif
enddo
-c call kinetic(EK)
-c write (iout,*) "Kinetic energy",Ek,EK1," kinetic temperature",
-c & 2.0d0/(dimen3*Rb)*EK,2.0d0/(dimen3*Rb)*EK1
-c call flush(iout)
+ call kinetic(EK)
+ write (iout,*) "Kinetic energy",Ek,EK1," kinetic temperature",
+ & 2.0d0/(dimen3*Rb)*EK,2.0d0/(dimen3*Rb)*EK1
+ call flush(iout)
return
end
#ifndef LANG0
return
end
#ifndef LANG0