Transferring binary files across different architectures is highly inadvisable! And will almost definitely fail. So do try to avoid this.
That part of the fdf is actually case-sensitive as it searches by the fortran INDEX routine which matches case. It should be case sensitive on both of them for the z-matrix blocks, i.e. these should be lower-case: molecule scale, frac, cart constant variable constraint Are you sure you they behave differently? Kind regards Nick 2013/10/10 zgp121 <zgp...@126.com> > ** > Dear Nick, > > Thanks for your quick reply. > > I have make a sample of k-points on the electrode. But the TSHS file of > electrode is calcualted on anothter cluster of which the OS is Suse. Due > to the memeory capacity, I have to use a large memeory cluster. But on this > one, the OS is Ubuntu. So I guess, the error may be caused by this. So I > recalculate the electrode on the new cluster. The task is in the queue. I > hope this can solve this problem. If it does not work, I will follow your > instruction step by step to figure out the reasion. > > But another thing strange I have met is: in the mannul it saids the fdf is > case insensitive. And this is true in the suse cluster. But on the Ubuntu > cluster, it not the case. In Z-matrix declaration, the key word "Variables" > is not recognized, it must be "variables". Is this because Ubuntu? > > Best regard. > > Yours > > Guangping Zhang > > 2013-10-10 > ------------------------------ > ------------------------------ > *发件人：*Nick Papior Andersen <nickpap...@gmail.com> > *发送时间：*2013-10-10 08:48 > *主题：*Re: [SIESTA-L] Bus error during Transiesta in trunk428 > *收件人：*"siesta-l@uam.es"<siesta-l@uam.es> > *抄送：* > > The only deallocation performed by node 0 is an array containing the > atomic species, I suspect you see the same error no matter the number of > cores used? > > It could mean a couple of things, the electrode TSHS is not fully > populated (i.e. erroneous), you did a Gamma-point electrode calculation, or > that there is an actual error in the communication. > Can you please supply your electrode and transiesta fdf files. > > Could you please try and goto line 1055 of file Src/m_ts_electrode.F90 and > add this (right before the "call memory" line): > > print*,allocated(isa),isa > and recompile/run and return the output to me? > > Kind regards Nick > > > 2013/10/10 zgp121 <zgp...@126.com> > >> ** >> ** >> Dear SIESTA users: >> >> When I use 24 cores to run the TranSIESTA calculation using trunk 428, I >> got the error like this: >> >> /var/spool/slurmd/job1321828/slurm_script: line 12: 19218 Bus >> error mpirun transiesta < trans-0.0.fdf > trans-0.0.log >> >> And I also find the following message in trans-0.0.log: >> >> Creating Green's function file for: left >> >> WARNING: alloc-realloc-dealloc name mismatch >> Name: elec_HS unknown >> Size: -588. Bytes >> Node: 0 >> Subsequent mismatches will not be reported >> >> The system of the HPC is Ubuntu. And in the compiliation, >> Ifort(10.1.012), MKL(10.0.2.018), OpenMPI(1.4.5) are used. >> >> Can anyone figure out what is the problem? >> >> Guangping Zhang >> 2013-10-10 >> ------------------------------ >> ** >> > >
