[Debichem-devel] disabling PeIGS in libglobalarrays-dev

[Drew Parsons]

The most recent amd64 build is 
https://buildd.debian.org/status/fetch.php?pkg=nwchem&arch=amd64&ver=6.8.1-5%2Bb3&stamp=1576965497&raw=0

It shows our nwchem is linked to GA via -lga.

The only explicit reference to GA in the build configuration 
(https://salsa.debian.org/debichem-team/nwchem/blob/master/debian/rules) 
is
EXTERNAL_GA_PATH=/usr.  Michael probably has a better idea than me what 
will happen if we remove EXTERNAL_GA_PATH (nwchem's src/GNUmakefile 
shows it will trigger a local GA build if not set, cf. 
https://github.com/nwchemgit/nwchem/blob/5916e7e0c3cd0c508123e9a5aede2cdde1f01bbb/src/GNUmakefile#L97 
).

Drew

On 2020-01-08 12:27, Jeff Hammond wrote:
> Does the NWChem package actually use the GA package? That requires
> hacking NWChem build to not use the included GA, unless I’ve missed
> something. Maybe it’s obvious to you all but I haven’t looked at the
> Debian build logs in detail.
> 
> In any case, I am sorry NWChem and GA are messy. I’ve done my best to
> help over the past ten years but there is a lot I can’t do for various
> reasons.
> 
> Jeff
> 
>> On Jan 7, 2020, at 8:22 PM, Drew Parsons <dparsons at debian.org> wrote:
>> 
>> Hi Michael, the ga build has been missing symbols:
>> 
>>   ./.libs/libga.a(ga_diag.o): In function `gai_diag_std_':
>>   ga_diag.F:(.text+0xc65): undefined reference to `fmemreq_'
>>   ga_diag.F:(.text+0xecd): undefined reference to `pdspev_'
>> 
>> I raised the issue upstream at 
>> https://github.com/GlobalArrays/ga/issues/154
>> 
>> Jeff explained that these are PeIGS symbols, provided by nwchem.  It 
>> hasn't been causing problems in practice since nwchem is the only 
>> program currently using GA.
>> 
>> Nevertheless Jeff and his upstream coauthors recommend disabling PeIGS 
>> in GA to avoid the problem, especially since scalapack is available 
>> for GA anyway.
>> 
>> You enabled PeIGS just in the previous Debian release, so I wanted to 
>> let you comment. Should we go ahead and disable peigs, or keep it 
>> enabled all the same?
>> 
>> Drew