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Water micro and bere and lang with gly working with D lang not
[unres4.git]
/
source
/
unres
/
MCM_MD.F90
diff --git
a/source/unres/MCM_MD.F90
b/source/unres/MCM_MD.F90
index
657f082
..
090a7d6
100644
(file)
--- a/
source/unres/MCM_MD.F90
+++ b/
source/unres/MCM_MD.F90
@@
-344,9
+344,12
@@
real(kind=8),dimension(0:n_ene) :: energia,energia_ave
!!! local variables -el
real(kind=8),dimension(0:n_ene) :: energia,energia_ave
!!! local variables -el
- integer :: i,ii,kkk,it,j,nacc,nfun,ijunk,indmin,indmax,&
+ integer :: i,ii,kkk,it,j,nacc,ijunk,indmin,indmax,&
ISWEEP,Kwita,iretcode,indeold,iene,noverlap,&
irep,nstart_grow,inde
ISWEEP,Kwita,iretcode,indeold,iene,noverlap,&
irep,nstart_grow,inde
+#ifndef LBFGS
+ integer :: nfun
+#endif
real(kind=8) :: facee,conste,ejunk,etot,rms,co,frac,&
deix,dent,sold,scur,runtime
!
real(kind=8) :: facee,conste,ejunk,etot,rms,co,frac,&
deix,dent,sold,scur,runtime
!
@@
-1084,8
+1087,11
@@
real(kind=8),dimension(0:n_ene) :: energia,energia_ave
!
!!! local variables - el
real(kind=8),dimension(0:n_ene) :: energia,energia_ave
!
!!! local variables - el
- integer :: i,j,it,ii,iproc,nacc,ISWEEP,nfun,indmax,indmin,ijunk,&
+ integer :: i,j,it,ii,iproc,nacc,ISWEEP,indmax,indmin,ijunk,&
Kwita,indeold,imdmax,inde,iretcode,nstart_grow,noverlap
Kwita,indeold,imdmax,inde,iretcode,nstart_grow,noverlap
+#ifndef LBFGS
+ integer :: nfun
+#endif
real(kind=8) :: facee,conste,ejunk,etot,sold,frac,runtime,&
frac_ave,rms_ave,etot_ave,scur,from_pool,co,rms
real(kind=8) :: facee,conste,ejunk,etot,sold,frac,runtime,&
frac_ave,rms_ave,etot_ave,scur,from_pool,co,rms
@@
-3063,7
+3069,7
@@
do i=1,nside_move
ii=ind_side(i)
iti=itype(ii,1)
do i=1,nside_move
ii=ind_side(i)
iti=itype(ii,1)
- call gen_side(iti,theta(ii+1),alph(ii),omeg(ii),fail)
+ call gen_side(iti,theta(ii+1),alph(ii),omeg(ii),fail,1)
if (fail) then
isctry=isctry+1
if (isctry.gt.1000) then
if (fail) then
isctry=isctry+1
if (isctry.gt.1000) then
@@
-3084,7
+3090,7
@@
! THETA move
400 end_select=iran_num(3,nres)
theta_new=gen_theta(itype(end_select,1),phi(end_select),&
! THETA move
400 end_select=iran_num(3,nres)
theta_new=gen_theta(itype(end_select,1),phi(end_select),&
- phi(end_select+1))
+ phi(end_select+1),1)
if (print_mc.gt.1) write (iout,'(a,i3,a,f8.3,a,f8.3)') &
'Theta ',end_select,' moved from',theta(end_select)*rad2deg,&
' to ',theta_new*rad2deg
if (print_mc.gt.1) write (iout,'(a,i3,a,f8.3,a,f8.3)') &
'Theta ',end_select,' moved from',theta(end_select)*rad2deg,&
' to ',theta_new*rad2deg