There is indeed a bug in the parallel operation of writewave.F. Please go to
http://fisica.ehu.es/ag/siesta-extra/issues.html to download an interim fix. Regards, Alberto On 6/6/07, Cherry Y. Yates <[EMAIL PROTECTED]> wrote:
Sergey, Let's get the bottom of this. My machine is Intel(R) Xeon(TM) CPU 3.60GHz. I found the initial setting of the stack size is 10240 kb. When I set the stack size to unlimited, it did make the sequential ifort code as fast as the pgi one, and it can generate the wavefunction. The previous error is segmentation fault. Now the only issue is that the MPI version of the ifort compiled SIESTA cannot write the wavefunction, even running on a single node! There are no error messages, it just quit after writing these lines: * Maximum dynamic memory allocated = 1403 MB coxmol: Writing XMOL coordinates into file t011_1.0_2.3_10nm.xyz I think the mpi routines in writewave.F may have some issues. Thanks, Cherry --- Sergey Lisenkov <[EMAIL PROTECTED]> wrote: > Cherry, > > Interesting. What kind of machine do you use? x86 (32 bit) or x86_64? And > what kind of error message you get with ifort compiler and your big system? > If it is a "segmentation fault", then my guess - it could be a memory problem > for array allocation. Usually compiler option "-mcmodel=medium" or > "-mcmodel=large" can help. > > sergey > ____________________________________________________________________________________ The fish are biting. Get more visitors on your site using Yahoo! Search Marketing. http://searchmarketing.yahoo.com/arp/sponsoredsearch_v2.php
