Re: [SIESTA-L] siesta compilation at bluegene

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

Re: [SIESTA-L] siesta compilation at bluegene

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

Re: [SIESTA-L] siesta compilation at bluegene

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

Re: [SIESTA-L] writewave

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

Re: [SIESTA-L] Cyanogen (C2N2) molecule

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

[SIESTA-L] Cyanogen (C2N2) molecule

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

Re: [SIESTA-L] writing the wavefunction

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

Re: [SIESTA-L] Fwd: [SIESTA-L] writing the wavefunction

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