projects
/
unres4.git
/ blobdiff
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
shortlog
|
log
|
commit
|
commitdiff
|
tree
raw
|
inline
| side by side
working gradient for WSCP (no -respa only)
[unres4.git]
/
source
/
unres
/
regularize.f90
diff --git
a/source/unres/regularize.f90
b/source/unres/regularize.f90
index
061cf44
..
70214b7
100644
(file)
--- a/
source/unres/regularize.f90
+++ b/
source/unres/regularize.f90
@@
-3,12
+3,12
@@
use io_units
use geometry_data
use energy_data
use io_units
use geometry_data
use energy_data
-#ifndef WHAM_RUN
+#if .not. defined WHAM_RUN && .not. defined CLUSTER
use minim_data, only: maxfun,rtolf
#endif
implicit none
contains
use minim_data, only: maxfun,rtolf
#endif
implicit none
contains
-#ifndef WHAM_RUN
+#if .not. defined WHAM_RUN && .not. defined CLUSTER
!-----------------------------------------------------------------------------
! regularize.F
!-----------------------------------------------------------------------------
!-----------------------------------------------------------------------------
! regularize.F
!-----------------------------------------------------------------------------
@@
-45,6
+45,7
@@
' nstart_seq=',nstart_seq,' nstart_sup',nstart_sup
write (iout,'(/a/)') 'Initial energies:'
call geom_to_var(nvar,varia)
' nstart_seq=',nstart_seq,' nstart_sup',nstart_sup
write (iout,'(/a/)') 'Initial energies:'
call geom_to_var(nvar,varia)
+ write(iout,*) 'Warning: Calling chainbuild'
call chainbuild
call etotal(energia)
etot=energia(0)
call chainbuild
call etotal(energia)
etot=energia(0)
@@
-487,7
+488,7
@@
10 c(i,j)=c(i,j)+a(i,k)*b(k,j)
return
end subroutine mmmul
10 c(i,j)=c(i,j)+a(i,k)*b(k,j)
return
end subroutine mmmul
-#ifndef WHAM_RUN
+#if .not. defined WHAM_RUN || .not. defined CLUSTER
!-----------------------------------------------------------------------------
subroutine matvec(uvec,tmat,pvec,nback)
!-----------------------------------------------------------------------------
subroutine matvec(uvec,tmat,pvec,nback)