Dear Siesta Team,
Could you, please, provide update about Siesta 3.0 release date?
Thank you,
Anna
--
Anna Jagielska
Department of Biological Engineering
University of Georgia
Athens, GA 30602
195 Riverbend Research South
Hello,
does someone has already GPUised Siesta and/or is planning to do it ?
(Siesta seems to me to be a serious candidate for working well with a
GPU =
majority of time is consumed in some (Sca)Lapack specific subroutines
calls and
also Siesta doesn't scale very well in parallel/MPI above
Hi Eric,
You must sign up for a user account on the SIESTA website to access
the pseudopotentials: this took a day or two for me. Then, once you
log in, on your user menu on the left you will see an option for
pseudos and bases.
Regards,
Chris
2009/6/8 Eric Perim eric.pe...@gmail.com:
Thanks
Hi Chris,
I thought it could be necessary, but it's been some days I've tried to
subscribe and still have no answer, guess I'll have to wait a little longer
then.
Thanks,
Eric
2009/6/8 Christopher Rowan chriskro...@gmail.com
Hi Eric,
You must sign up for a user account on the SIESTA website
Dear SIESTA Developers,
Would it be possible to know when the next version, SIESTA 3.0 will be
released?
Thanks,
--
Sophia
Dear all SIESTA users:
We are currently working to release a beta version of SIESTA.3.0 in about
two weeks time from now.
We are looking forward to releasing it and obtaining feedback soon.
So please get ready to help us in beta testing it ...
Yours,
Jose A.
--
Jose A. Torres, Ph.D.
Manager
Dear all:
I was struggling with siesta's parallelization for a long time. I compiled
siesta-2.0.2 using openmpi+intel compiler+MKL.
The arch.make is posted below.
The problem is that for single processor it works fine, but for
multi-processors it always fails with the error msg.
Dear all:
I was struggling with siesta's parallelization for a long time. I compiled
siesta-2.0.2 using openmpi1.3.2+intel compiler11.0.083+MKL10.1.2
The arch.make is posted below.
The problem is that for single processor it works fine, but for
multi-processors it always fails with the
Hello, I have the same problem. I registered one week ago and I still
have no confirmation!?
Ciao
Iris
Zitat von N H neyh...@gmail.com:
Hi people
I've sent my subscription on friday and have not received any confirmation
or refutation up till now. can anyone help me?
Cheers
Ney
Hello, I have the same problem. I registered one week ago and I still
have no confirmation!?
Ciao
Iris
Zitat von N H neyh...@gmail.com:
Hi people
I've sent my subscription on friday and have not received any confirmation
or refutation up till now. can anyone help me?
Cheers
Ney
Hi people
I've sent my subscription on friday and have not received any confirmation
or refutation up till now. can anyone help me?
Cheers
Ney
2009/4/30 Padilha padi...@if.usp.br
Dear Jose A.
I would like to know if this version 3.0 of the siesta code will have the
implementation of the
Dear all:
We are preparing an agenda where the sessions are from 9:00 to
17:30, but for the last day (May 22nd) in that we will finish at 13:00.
On another note: at this moment there are only 15 places left!
So if you are planning to register, do it soon.
Thanks again for your interest
Yours
Dear Jose A.
I would like to know if this version 3.0 of the siesta code will have the
implementation of the multigrid
methodology for the solution of the electrostatic problem?
My best regards.
José Eduardo Padilha de Sousa.
--
+
José Eduardo
Dear all,
Yes, there will be a release of SIESTA ver 3.0. This is independent of the
SIESTA Course that will be held in Barcelona, which will use in any case ver.
3.0. even if not released by that time.
The School is a great chance to start using SIESTA ver.3.0 at full steam from
day one.
Hi all
Are you goint to release the version 3.0 in this scholl. Better asked: when
are you goint to release the 3.0 for every body? Im very interrested in this
version with electronic transport calculations!!
Kind regards
NH
On Fri, Apr 24, 2009 at 7:32 AM, Jose A. jose.torres.alo...@uam.es
I'd be interested :
- Is there still place left?
- Are the talks given in English?
- Is there some nearby, not too expensive, accomodation (I'm a Belgian
student)?
Thanks,
Nicolas
On Fri, Apr 24, 2009 at 7:32 AM, Jose A. jose.torres.alo...@uam.es wrote:
Dear Emma del Rio:
Thank you for your
Dear Jose Torres,
I'm very interested in this course and I have just send the register form.
I have seen you suggest to bring our laptop with linux as preferably
operative system.
Is it necessary to have installed in it the SIESTA code?
Best Regards,
Emma del Rio
At 14:49 24/04/2009 +0100,
Dear Emma del Rio:
Thank you for your interest!
When you register for the course we will give you
a 2Gb USB-drive containing all the necessary files
(yours to keep). This will include the SIESTA
executable files, apart from the talks, examples,
exercises, etc)
So it is not strictly
://hartree-fock.blogspot.com/2007/02/compiling-siesta-in-parallel-with.html---
Original Message ---From : quot;Joachim Heinquot;To :
siest...@listserv.uam.esdate : 2009/04/22 수요일 오전 2:05:12Subject : [SIESTA-L]
SIESTA with PGI8 anyone?Hi, I am having problems building a valid SIESTA 2.0.2
with PGI
Hi,
I am having problems building a valid SIESTA 2.0.2 with PGI 8.0.2 (works
with gfortran without any issues). Processors are AMD Opteron dual core.
Someone has solved this and can offer a valid architecture description
file for this compiler, which he/she would like to share?
Many thanks
Dear Siesta users,
I am getting following error during compilation of siesta code in parallel;
dc_lapack.a liblapack.a libblas.a /home/bjnagare/appz/libscalapack.a
/home/bjnagare/appz/blacsCinit_MPI-LINUX.a
/home/bjnagare/appz/blacs_F77_MPI-LINUX-0.a
/home/bjnagare/appz/blacs_MPI-LINUX-0.a
Dear siesta users
i would like to install siesta
in sunfire(solaris)v40z
we have installed fortran compiler
g95; it work well ; but when i try to
configure siesta using ./configure
we get this message
checking for Fortran compiler default output file name... configure: error:
Fortran
Dear Lamjed
I succesfully built siesta in solaris 10 using sun compilers, you can
get them at http://developers.sun.com/sunstudio/downloads/index.jsp.
Regards
On Fri, Feb 20, 2009 at 1:22 PM, Lamjed debbichi
lamjed.debbi...@ipcms.u-strasbg.fr wrote:
Dear siesta users
i would like to install
Dear Siesta Users
I am a new siesta user.
I was trying to run the MD simulation.
After running the MD, I can get an unformatted MD file.
But I have no idea how to deal woth this file.
In the manual, it is not clearly stated how to handle the MD file.
When I use CPMD, this code gives me both xyz
Hi
We have sent a signed hard copy of the licence to the appropriate
address mentioned on this site more than a month ago. However, we have
had no response whatsoever. How long does it take to get a username
and password for the download. My work does depend alot on this
download coming through.
://cryssmat.fq.edu.uy/ricardo/ricardo.htm
-
- Original Message -
From: karim rezouali rezoual...@yahoo.fr
To: SIESTA-L@listserv.uam.es
Sent: Sunday, January 11, 2009 3:43 AM
Subject: [SIESTA-L] siesta error
Dear Siesta users
I'm trying to get the optical properties of a TiO2 Slab. I succesfully
relaxed the electronic structure, after that I included the optical options to
my case.fdf file. After printing the DOS and listing the dipole terms siesta
stops suddenly with this error:
Hello Siesta users.
I am using SIESTA without any problem and I am not very expert in Linux
adminstration.
I made one computer for siesta and install linux on it and then compiled siesta
without any problem. I also installed f90/95 compiler for fortran. It alos
works well, but I found that
hi
for running a job in the background...use this command..
nohup ./siesta etc etc
you have a shell problem..i assume you are in bash shell...in that case
edit the .bashrc file and add a linesource ,bash_profile
without the ..
log out and then login and you shold be
Hi,
I was wondering if there are any SIESTA users working on the IBM BlueGene-P
systems.
I could compile the code there but getting errors while execution.
Please, let me know if any of you had successfully used SIESTA on BlueGene-P
architecture.
Thanks in advance,
Ravi
Dear list-members
when generating a pseudopotential for SIESTA with OPIUM, OPIUM
comments:
se.log:do_siesta -- psf
se.log: Note: the Siesta code redefines the local part of the psp, proceed
with caution ...
As I want to be cautious, I wonder what I should do to test my pseudos
w.r.t the
Dear all,
I have a following message when I compile parallel version siesta
make[1]: Entering directory `/net/jj/ph/u1/hsc081000/siesta-2.0.1/Src/MPI'
pgf90 -c -O3 -I/usr/mpi/pgi/mvapich-1.0.0/include
-I/net/jj/ph/u1/hsc081000/siesta-2.0.1/netcdf-4.0/includes Interfaces.f90
PGF90-F-0004-Corrupt
Hi again,
I don't know anything about ( pgf90 + mvapich ) but it seems
your MPI installation is having troubles to compile mpi_include.f90
within Siesta's ./Src/MPI .
May be you can take it separately and tinker a bit to see what's wrong.
Bye, bye.
R.
On Thu, 16 Oct 2008, HeeSung Choi
hi,
remove all the *.o and *.mod files and start afresh.
s.auluck
--
...
Prof. Sushil Auluck Phone:+91-512-6797092/6148
Department of Physics +91-512-6798177(Home)
Indian
good day,
I'm trying to use siesta on mac, but i'm meeting some difficulties in
compiling Siesta on mac...
I downloaded gfortran and g77 compiler but Siesta cannot create the
executive file probably becuase it is missing g95 or f95 compiler for mac,
but i found some difficuties in downloading them
Here's an arch.make that worked for me. It's sequential only, though.
Cheers,
Lucas
On Mon, Jun 9, 2008 at 3:31 PM, antonio aliano [EMAIL PROTECTED] wrote:
good day,
I'm trying to use siesta on mac, but i'm meeting some difficulties in
compiling Siesta on mac...
I downloaded gfortran and
Triclinic lattice vs. structure :
a) do not confuse the structure and the lattice, the structure could be
triclinic even with a=b=c, alpha=beta=gamma=90
b) use program Platon by T.Spek to analyze you structural data, etc.
This code is used for routine check within crystallographic community.
Dear list-members,
I checked the publications list to find papers that use SIESTA for the
calculation of vibrational properties of nanowires, but could not find any. (Only
nanotubes).
Does anybody know work on this topic?
Cheers
Marcel Mohr
You don't have any problems with forces.
They are naturally oscillating on first CG steps, since you 440 atoms
and so many degrees of freedom.
But all in all after 30 CG steps you get forces ~0.1 eV/A, which is not
that bad.
Many more CG steps are usually needed to achieve smaller steps even
Bipul,
Definitely one of the reasons can be the use of the XC functional. When I
was working with BaO in different phases, LDA would give me the wrong
sequence of energetics at zero pressure, while GGA would give a correct
prediction (paper is listed in the publications section of the siesta
but somehow i get beta phase stable than alpha phase
while in literature it is reverse
I'm not sure of this is the case for Sn, but for Fe, for example, the
reason is the use of LDA instead of GGA.
Also, check the convergence vs. energy cutoff and k-points and try the
optimized basis
If you could tell us more about what exactly error messages you get, more
people could help you.
2007/6/8, Haiying He [EMAIL PROTECTED]:
Hi, Joachim
Thank you very much for your comments. We tried with Siesta2.0.1 and so
far no success. Could you please send us the arch.make file?
Sincerely
Hallo
I would please like to know which Tests included in the Siesta distribution
can be used for parallel runs (If I understood correctly, I read in the
archive list that some tests are only for serial run)
Thanks a lot,
Mina
Hi everybody!
We are actually interested in building up a cluster based on intel
quad-core microprocessors running under some kind of linux (RedHat, Suse).
Are there any incompatibilities between SIESTA code and this kind of
microprocessors?
Thank you very much
Tomás
Hi, Young-Kyun,
The only thing you need to do is to recompile BLACS, a library you
ought to link in order to compile run your SIESTA (in parallel).
Good luck,
Eric
[EMAIL PROTECTED]@[EMAIL PROTECTED]@#!##$%#$%%^[EMAIL PROTECTED]
,-~~-.___. Yu E. Lin
/ | ';
(
To: SIESTA-L@listserv.uam.es
Subject: Re: [SIESTA-L] SIESTA 2.0 compilation problem w/
MPI-1.2.7-gm /intel-9/ Itanium
Million thanks, it is BLACS problem. With a correct compiling
option for TRANSCOMM, problem is resolved.
Eric [EMAIL PROTECTED]@[EMAIL PROTECTED]@#!##$%#$%%^[EMAIL PROTECTED
Hi John,
I attach an arch.make for sgi-altix.
It uses the system blacs and scalapack optimized by sgi.
Regards,
Eduardo
arch.make-sgi
Description: Binary data
On sep 26, 2006, at 1:46 AM, John B. Baba wrote:
Hi all:
Thanks lan and Marcos replay,
I also try to compile siesta1.3
Or, you can do things in a slightly more elegant way:
nm /usr/local/lib/libblas.a | grep T | grep -i daxpy
will give you all occurrences of the references to daxpy in the file
libblas.a. So you might want to try to use nm using the functions that are
giving you trouble and the appropriate
hi, john.
I donot have experience for compilation in sgi machines.
Only i can say that your errors are related to mathlib path.
you should give proper path for math lib linking.
regards,
hai-ping
On 9/26/06, John B. Baba [EMAIL PROTECTED] wrote:
Hi all:
Thanks lan and Marcos replay,
I
Hi all:
I also try to compile siesta1.3 parallel using mpi and f90
in sgi, and meet some proplem about netCDF. I have not solve it,
but I found Haiping et.al; say that one can not use netCDF, really? and
why?
I following their suggestions, and log out all the options about
netCDF. But
hi, if you wanna use netcdf, you should define the lib for netcdf properly.
it is not necessary to use netcdf to compile parallel version of siesta.
regards,
hai-ping
On 9/22/06, John B. Baba [EMAIL PROTECTED] wrote:
Hi all:
I also try to compile siesta1.3 parallel using mpi and f90
in
Hi all:
I also try to compile siesta1.3 parallel using mpi and f90
in sgi, and meet some proplem about netCDF. I have not solve it,
but I found Haiping et.al; say that one can not use netCDF, really? and why?
I following their suggestions, and log out all the options about
netCDF. But I also
Hi, Dr. Kong,
Thank you very much for your timely message!
Following your advice, I have managed to run parallel SIESTA on our cluster :).
Best regards.
Chun
- Original Message -
From: Yong Kong
To: SIESTA-L@listserv.uam.es
Sent: Thursday, September 14, 2006 10:06 PM
Dear all,
I am working to put SIESTA on Tungsten (Intel Xeon cluster) on the NCSA
Terragrid and am wondering if there is anyone who has already installed/used
the parallel version on this machine. A contact for this would be much
appreciated. Thanks.
Mark
Mark T. Lusk
Professor of Physics
I am facing a major problem. I installed siesta in my computer
successfully. But some how, by mistake,I delete my entire siesta-2.0
directory with the command rm -rf siesta-2.0
Can i get my siesta-2.0 back.
I am working in root directory.
please help me in this matter. My entire
Dear Siesta Users,
I'm trying to use Siesta 2.0 on the CRAY XT3 machine
in CSCS. There is no problem to compile the code
(cscs-cray-mpi.make included in 2.0 distribution
works just fine). However, the resulting code works
incredibly slow! More than an order of magnitude
slower than on a usual
Hi all,
The release notes for version 2.0 of Siesta mention the possibility
of using it as a force-calculating subroutine, called by another
program. Not much more is said besides the fact that it is done
through pipes.
I want to implement Siesta as such a force-calculator in a fortran
Dear Orlin:
If you want the planar or macroscopic average
of the total potential, just edit the file macroave.f
and change the last line in
C Reading charge density from a file ---
IF ( SIESTA ) THEN
IF (POTENTIAL) THEN
FNAMERHO
The DOS and PDOS are calculated independently from the
self-consistent runs. What you need to do is to increase the
number of k-points in your Monkhorst-Pack mesh and
concurrently to increase sampling points and to decrease the
width of your Gaussan smearing. You can stop when you're happy
with
I can recommend this program warmly.
But I have a further question: how does the tube axis direction affect
the functioning of the ProcessorY -setting in parallel Siesta? Or does it?
Kind regards,
Toma Susi
Roberto Veiga wrote:
Dear Michael:
about generating coordinates of carbon
Dear Michael:
about generating coordinates of carbon nanotubes, maybe you like to see my
Internet-based applet (http://k.1asphost.com/tubeasp/tubeasp.asp). It
generates both XYZ coordinates and a sample SIESTA input for carbon
nanotubes of any chirality and number of unit cells, and also
Thank you much navaratnarajah kuganathan
I solved that problem now, but I observed one thing that how can we find the
width of the Gaussian broadening for Nanotubes bcos wen I chnage Gaussian
broadening (0.02 to 0.20 eV) the DOS shape is totally chnaged, specially the
DOS at fermi level.
Dear Michael,
I recomend to use two programmes for generating coordinates for carbon
nanotubes.They are tube gen and wrapping.These can be downloaded from
onlone.Addresses are
http://turin.nss.udel.edu/research/tubegenonline.html
and
Hello Users
I read many artcicle about tranition metal(TM) or other element filled
Nanotubes i.e [EMAIL PROTECTED]
I know there are some softwares which can generate the atomic cordinates of
Nanotube.
I dont know how we can find the atmic cordinates for Fe filled Nanotubes,
bcos Fe may
El 16/06/2006, a las 0:39, Cherry Y. Yates escribió:
It is not worth compiling it parallelly if you donot
use a large number of k points (thousands). Its
parallelism on gamma-point only is pretty poor. I
found the best it can do is deceasing 30% time if
running on a single node with two CPUs.
It is not worth compiling it parallelly if you donot
use a large number of k points (thousands). Its
parallelism on gamma-point only is pretty poor. I
found the best it can do is deceasing 30% time if
running on a single node with two CPUs. If more nodes
or more CPUs are used, essentially parallel
Dear all
I have got mpi, blacs, scalapck libraries in my Linux system. siesta-2.0
has also been compiled into the system. a calculation can be run on
multiple processors. However, the output file shows that the code is SERIAL
version and Running in serial mode. What is wrong with the siesta
What about writing some shell script such as
cat in.fdf | siesta output.o
and run it with mpirun?
best wishes
Lucas
P.S.: By the way, it usually is a fault of mpirun and not of the code in
question (in this case SIESTA).
On Thu, 8 Jun 2006, Jose Luis Rodriguez-Lopez wrote:
Dear siesta
Dear siesta users.
I have encountered the same problem as was found in the original message i
attached (but i did not find any answer),
i.e., the siesta exec does not recognize the way we give the input file
usign the symbol
My launch command is as follows
mpiexec -order-consecutive -n
hi siesta users
i am trying to run siesta on an itanium machine.
I have used intel (ifort) complier and mkl libraries,The compilation does
not show any error but on running siesta i encounter the following error.
../siesta/siesta-2.0/Src/siesta relax_cu.fdf relax_cu.out
[1] 30637
Dear Emilio,
i was registered to 1.3 before, but the email account is no longer valid
now. i switch using current email address register to the Inst. hosted at
present.
my old email account is [EMAIL PROTECTED], could you help
migrating my registration. Thanks a lot.
if this email is
Dear Siesta team,
I did not did not receive such e-mail to download [SIESTA-L] Siesta 2.0
released.
Would you please forward me an e-mail to download it?
Thanks and best regards,
LIU, LEI
-Original Message-
From: Siesta, Self-Consistent DFT LCAO program, http://www.uam.es/siesta
Hi,
Is there any news on from the rest of the team about a patch or
interface for smeagol. Let me know and I can send you the changes that
need to be made.
Also Miguel Oliviar has been working on spin-orbit couping here, one of
the main problems in implementing this into siesta was fixing the
Hi everyone,
I have been desperately trying to calculate the charge
distribution on a carbon nanotube in the presence of an
electric field.
My results were (almost) independent of the applied bias, but
changed slightly in comparison to the equilibrium case without
field.
Are there and other
Hi,
We have a machine similar to the one you use, I got this problem for
larger systems too. It seems that the initial guess of required memory
made by siesta is not sufficient for digitalization. Your environment
variables are set correctly but this wouldn't help in this case.
With siesta
I am trying to run SIESTA in parallel on a IBM SP2 machine (compiled
with -q64 option). The program works well for small systems. However
when the the systems are large, the program exits out immediately after
the first scf step with the error message 1525-108 Error encountered
while
Hi Mousumi,
Before all, try to glance on the /src/sys directory
you should find an MPI mekefile that fit your
platform.
Hence, you can compile SIESTA (With the MPI makefile),
like you have done it in the serial version !!!
Best wishes
Imad
--- Mousumi Upadhyay Kahaly [EMAIL PROTECTED] a
écrit
Dear All,
I am trying to use Siesta to do some Carbon Nanotubes calculations.
Since the systems sizes are large and so are the memory
consumptions, I would appreciate to use parallel version of Siesta.
I ll be oblized to learn how to download Siesta-parallel version
and get the
Dear Frank,
We are in the same situation you are but our machine is an SGI Altix3700.
Have you been able to solve the problem. We are working on it right now.
As soon as we would succeed we'll tell you.
Cheers,
Daniel
J.Daniel Prades García
Departament
Dear All,
I am a new research student working with carbon nanotube .To sample the mesh I
followed this procedure.
1).I optimised the unitcell structure with 250 mesh
2).Then I used the optimised coordinates from (1) in my systemlabel.fdf file
and set CG=0 ,mesh 200 .This calculation was
This may help:
For some of these transition metal dimers, it is very
important to include the semicore states in the valence
(ie, the 4p shell for Nb).
Otherwise, the bonding distance is too short.
This is a problem in the dimer, and usually does
not appear in larger clusters or the bulk.
I do
Chen,
Your results may differ greatly depending on the basis set, cutoff and
box size. For dimers or molecules, there is one kind of XC functional
that works better than others because it decays (exponentially, I think)
with distance. Right now I don't remember which one, I guess BLYP or
just
To wheather test the pseudopotential is good. I do bulk test ,
dimer test , cluster test on transition metalin bulk ,cluster(atom
numers 8 ), the siesta performed good enough, but in dimer , that is
worse enough
for example, the Nb dimer , experiment reveals that the atom - atom
Hi,
has anybody a tested basis set for N in organic compounds with semicore ?
Thanks.
Lubo Smrcok
On Tue, 5 Apr 2005, navaratnarajah kuganathan wrote:
| I am Navaratnarajah Kuganathan am a DPhil Student working on Nanotubes
| and Compounds using SIESTA in Oxford.I am now doing calculation on bulk
| HgI2.I have used Fractional Coordinates according to the previous calculation
| by
-Message d'origine-
De : Siesta, Self-Consistent DFT LCAO program, http://www.uam.es/siesta
[mailto:[EMAIL PROTECTED] De la part de Alberto Garcia
Envoyé : jeudi 10 mars 2005 15:31
À : SIESTA-L@LISTSERV.UAM.ES
Objet : Re: [SIESTA-L] siesta libs for pgi in parallel
David:
Those libraries
Hi,
could anybody provide me with a working example of a MD run ? A simple
system like SiO2 or similar is appreciated (no DNA, pls :-)
.fdf and .out would be of a great help.
Best wishes,
Lubo Smrcok
Hallo everybody
I intend to install siesta 1.3 package in two SGI workstations:
--- O2/R1 with a MIPS R1 (IP32) processor with MIPS R10010
FPU. O.S. IRIX 6.5.16
--- OCTANE with a MIPS R12000 processor. O.S. IRIX 6.5.9.
So, what .make file should I use in order to compile
the
Hi,
You should read the pfg90-nolibs.make in the siesta-x.y/Src/Sys
directory
#
# Important (at least for V5.0-1 of the pgf90 compiler...)
# Compile atom.f without optimization.
#
atom.o:
$(FC) -c $(FFLAGS_DEBUG) atom.f
#
I hope this will help you
Best
Sébastien Le Roux
El 04/11/2004, a las 16:15, Michel Gelize escribió:
Hi all,
I just downloaded SIESTA and am having trouble compiling on a LINUX
system with Redhat 7.1 and pgf90 compiler.
The problem seems to be related to the code defining some variables as
arrays, and later on as variables that are not
Michel Gelize
Envoyé : jeudi 4 novembre 2004 16:16
À : SIESTA-L@LISTSERV.UAM.ES
Objet : [SIESTA-L] siesta compilation with pgf90
Hi all,
I just downloaded SIESTA and am having trouble compiling on a LINUX
system with Redhat 7.1 and pgf90 compiler.
The problem seems to be related to the code
Hi all,
I just downloaded SIESTA and am having trouble compiling on a LINUX
system with Redhat 7.1 and pgf90 compiler.
The problem seems to be related to the code defining some variables as
arrays, and later on as variables that are not arrays. Specifically, I
get compile errors in atom.f from
Dear SIESTA users !
I am a new user of siesta code !
I am intersted on Defects in GaN, I wish to apply
SIESTA for exploring electronic structures of extended
defects.
Is there someone who is still working(or has already
worked ) on GaN, to provide me some hints abouts
pseudopotentials
Hi,
I am using siesta 1.3f1.
Has anyone experience seg. faults when setting the DM.Tolerance to
1.0E-7? This is reproducible on different machines.
Also, in simple tests I've encountered the following error in the SCF
cycle.
siesta: WARNING: Qtot, Tr[D*S] = 8.00 0.00
Hi,
In light of some of the questions about a suitable computer to run
siesta on, I have put together some bench-marks.
Serial siesta:
Different computers will handle each routine within siesta with a
different efficiency. It is therefore very difficult to say how fast a
computer will be
-Original Message-
From: Wong, RYM (Richard)
Sent: 27 August 2004 15:58
To: 'SIESTA-L@LISTSERV.UAM.ES'
Subject: siesta-1.3
Hi,
I have installed the MPI version of Siesta-1.3 on our Beowulf cluster
system.
The system is running Red Hat ES 3.0
The version of MPICH is
Hi,
When running either CG or FC calculations on SGI Origin3000, after a few
(20 or so) cycles, the program simply stopped. There were no error
messages in output files. The error from the system reads:
MPI:cpuset name = 9211-0
Assertion failed: (context18) == 0, file comm.c, line 107
IOT Trap
Hi to all
It is completely posible, in fact the Oviedo group uses it a lot on a 12
PCs cluster (Pentium 4, ethernet100). As
a lot of people has noted here, you have to take care to compile all the
libraries properly (BLAS, LAPACK, SCALAPACK).
As other people has previously told, if you really
Neubauer, Paul R. wrote:
I received no answers to my last set of questions, so I'll cut down the
questions to a single, simple question.
Is there anyone, anywhere in the world, who has successfully compiled siesta to
run on Intel architecture Linux with MPI?
If this proves to be possible,
On Tuesday 04 May 2004 20:30, you wrote:
Hi,
Does this mean that you tried and failed to build a parallel version of
siesta on RH 8.0 or 9.0 or do you mean that you only tried on RHL 7.3?
I tried on RH 8.0 and 9.0 with ifc 8.0 and it failed.
Regards,
Eduardo
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