Hi all
The error is shown at the end of this compilation output below:
** version_info === End of Compilation 1 ===
** prversion === End of Compilation 2 ===
** get_version === End of Compilation 3 ===
1501-510 Compilation successful for file com
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
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
Haiying
Joachim Hein wrote:
> Hi,
>
> For a Bluegene, I would not bother with a SIESTA 1.3f1 version, which is
> an old legacy version. S
Dear Alberto,
I tried the new version, it still doesn't work. Actually I found the
writewave.F is the same as that I downloaded before from that website.
Thanks,
Cherry
--- Alberto Garcia <[EMAIL PROTECTED]> wrote:
> Cherry:
>
> Could you please try to run the beta version of siesta-2.0.2 (l
Ian,
I wouldn't worry too much, since this is a CG calculation and it has
nothing to do with dynamics. That is, it has no physical sense. However,
maybe your DM.Tolerance is a bit too high. Try to set it as low as
possible. Also, your box seems to be rather small - apparently the minimum
distance
Siesterers
I'm modelling the cyanogen molecule, to check my pseudopotentials for C
and N in the molecule by seeing if a CG run gives the same equilibrium
bond lengths as experiment (from the NIST site).
The simulation converges after about 10 iterations and gives the right
sort of bond lengths. H
Alberto,
Although writewave itself doesn't take long and it is not necessary to be
parallel, siesta needs to do at least one SCF computation from the calculated
.DM files of a converged parallel run. For large systems, the memory usage is
so big that serial code can not finish that single SCF run
Sergey,
Nothing is changed with -mcmodel=large. My ifort serial version can write the
wavefunction, not the parallel one even with 1 CPU. I don't think 'ulimit" is
changed by the queue system. I put 'ulimit -s unlimited' in .bashrc, and I
output the value when the script is executing. I think ther
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