[Debichem-devel] ACESIII-3.0.7 Availability

[Michael Banck]

Hi,

On Wed, Aug 01, 2012 at 02:14:55AM +0200, Michael Banck wrote:
> On Wed, Aug 01, 2012 at 01:46:16AM +0200, Michael Banck wrote:
> > I now ran the full testsuite, and unfortunately I get a floating point
> > exception in tran_rhf_ao_sv1.sio:
> > 
> > | An instruction timer report will be printed
> > |
> > | Gather on company_rank succeeded.
> > | Static pre-defined array #           2  is first used on line
> > |328
> > |
> > |Program received signal SIGFPE: Floating-point exception - erroneous
> > |arithmetic operation.
> > |
> > |Backtrace for this error:
> > |#0  0x2AEA062F8667
> > |#1  0x2AEA062F8C34
> > |#2  0x2AEA06F104EF
> > |#3  0x447C1C in vtdemo_init_ at vtdemo_init.F:814
> 
> That line reads
> 
>                   iproc_company_rank = mod(next_server-1,niocompany)
> 
> > #0  vtdemo_init (optable=..., noptable=245, array_table=..., narray_table=<error reading variable: Cannot access memory at address 0xc9>, index_table=..., nindex_table=32, 
> >     segment_table=..., nsegment_table=193, scalar_table=..., nscalar_table=13, block_map_table=..., nblock_map_table=27364, proctab=..., address_table=..., blocksize=1185921, 
> >     end_nfps=..., nshells=16, scf_energy=438.55129855222071, totenerg=0, damp_init=0.19999998807907104, cc_conv=9.9999999999999995e-08, scf_conv=9.9999999999999995e-07, 
> >     stabvalue=0, excite=0, eom_tol=0, eom_roots=0, io_company_id=2, niocompany=0, need_predef=..., npre_defined=19, dryrun=.TRUE.) at vtdemo_init.F:814
> 
> and niocompany is indeed zero.

Using attached patch, I no longer get a floating point exception, but I
am not sure whether this is the right fix.

In fact, test case 1.1.3.1 keeps spinning on tran_rhf_ao_sv1.sio with no
progress.  I also tried running the test suite with mpirun -np 2, but
there as well I see no progress.


Best regards,

Michael
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