[Octopus-users] octopus-1.4 with ifort 8.1 on SGI Altix 350

[Fan, Fa-gung]

Dear users and developers:
I compiled octopus 1.4 on an SGI Altix 350 system (running Linux) with
Intel Fortran compiler 8.1 (ifort).  fftw-2.1.5 was used, and the
BLAS/Lapack in lscs library were used.  The code seemed to compile OK.
When tested with /share/octopus/samples/Na2, it worked.  However, with
"bench-gs" in the same directory, it terminated with a Segmentation
fault when it got to "call X(lalg_gemm)(np*dim, nset, norbs,
R_TOTYPE(M_ONE), ...)" in subroutine "lcao_wf".  
Also tested with C2H2 and SiH4, it worked for these two cases as well.  
Any clue why this happened?


				Fa-Gung Fan






 

-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://tddft.org/pipermail/octopus-users/attachments/20050513/028b6a2a/attachment.htm