et implemented officially in siesta. Some people have
their own implementation, be it integrated in the code or using
scripts as drivers to siesta, however, but it's up to them to allow
you to use it.
Marcos
On Sun, Apr 4, 2010 at 4:16 PM, vega lew <mailto:quantum...@gmail.com>> wrote:
.
So how could I perform calculations to search transition state and
estimate the energy barrier for chemical reactions using this version of
siesta (3.0b).
thank you for reading
vega
--
Vega Lew ( weijia liu)
Graduate students
State Key
hat's your problem?
2010/4/1 vega lew mailto:quantum...@gmail.com>>
Dear all
I wonder whether developers have any strategy to on porting SIESTA
to GPU computers with CUDA? Is there a schedule for this?
By the way, I try to compile SIESTA 3.0b with Fortran 11.0. But I
Xi wrote:
Hi,
ifort11 is fine for siesta3.0b,
what's your problem?
2010/4/1 vega lew mailto:quantum...@gmail.com>>
Dear all
I wonder whether developers have any strategy to on porting SIESTA
to GPU computers with CUDA? Is there a schedule for this?
By the way, I try to
intel fortran.
Thank you again for you time.
best,
vega
--
Vega Lew ( weijia liu)
Graduate students
State Key Laboratory of Materials-oriented Chemical Engineering
Nanjing University of Technology, 210009, Nanjing, China
the status of pending approval
for days. I wonder whether there is anything I could do to finish the
registration for you codes.
thank you for your time.
Best wishes,
vega
--
Vega Lew ( weijia liu)
Graduate students
State Key Laboratory of
