21cb859b4f
* Amber: fix must be declared before the namelist is declared [1]: http://archive.ambermd.org/202105/0098.html
79 lines
2.5 KiB
Diff
79 lines
2.5 KiB
Diff
--- a/ambertools_tmpdir/AmberTools/src/sander/sebomd_module.F90 2019-08-01 09:29:43.000000000 -0300
|
|
+++ b/ambertools_tmpdir/AmberTools/src/sander/sebomd_module.F90 2022-03-30 09:07:07.635303955 -0300
|
|
@@ -121,37 +121,6 @@
|
|
implicit none
|
|
integer :: stat
|
|
|
|
- namelist /sebomd/ hamiltonian, &
|
|
- modif, &
|
|
- ncore, &
|
|
- dbuff1, &
|
|
- dbuff2, &
|
|
- charge_out, &
|
|
- bond_order_out, &
|
|
- lambda, &
|
|
- peptk, &
|
|
- method, &
|
|
- charge, &
|
|
- longrange, &
|
|
- fullscf, &
|
|
- ntwc, &
|
|
- ntwb, &
|
|
- chtype, &
|
|
- chewald, &
|
|
- screen, &
|
|
- guess, &
|
|
- pdump, &
|
|
- ipolyn, &
|
|
- nresidue, &
|
|
- ntwh, &
|
|
- iprec, &
|
|
- peptcorr, &
|
|
- debugmsg, &
|
|
- debugforces, &
|
|
- diag_routine, &
|
|
- dpmax, &
|
|
- bocut
|
|
-
|
|
character(10) :: hamiltonian
|
|
character(10) :: modif
|
|
integer :: method
|
|
@@ -183,6 +152,37 @@
|
|
integer :: debugforces
|
|
integer :: diag_routine
|
|
|
|
+ namelist /sebomd/ hamiltonian, &
|
|
+ modif, &
|
|
+ ncore, &
|
|
+ dbuff1, &
|
|
+ dbuff2, &
|
|
+ charge_out, &
|
|
+ bond_order_out, &
|
|
+ lambda, &
|
|
+ peptk, &
|
|
+ method, &
|
|
+ charge, &
|
|
+ longrange, &
|
|
+ fullscf, &
|
|
+ ntwc, &
|
|
+ ntwb, &
|
|
+ chtype, &
|
|
+ chewald, &
|
|
+ screen, &
|
|
+ guess, &
|
|
+ pdump, &
|
|
+ ipolyn, &
|
|
+ nresidue, &
|
|
+ ntwh, &
|
|
+ iprec, &
|
|
+ peptcorr, &
|
|
+ debugmsg, &
|
|
+ debugforces, &
|
|
+ diag_routine, &
|
|
+ dpmax, &
|
|
+ bocut
|
|
+
|
|
hamiltonian = sebomd_obj%hamiltonian
|
|
modif = sebomd_obj%modif
|
|
method = sebomd_obj%method
|