projects
/
unres4.git
/ blobdiff
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
shortlog
|
log
|
commit
|
commitdiff
|
tree
raw
|
inline
| side by side
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
eb07d69
..
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