[Debichem-devel] Bug#1119963: nwchem: water_pme QA test fails: Illegal input to pfft3d

[Drew Parsons]

Package: nwchem
Version: 7.3.0-1
Severity: normal
Control: forwarded -1 https://github.com/nwchemgit/nwchem/issues/1196

debci tests for nwchem 7.3.0 are passing, except for water_pme:

708s  00/10/25  08:24:45  md       0+   10000 @  298.15 K water_md                                                
708s  00/10/25  09:11:13  md       0+   50000 @  298.15 K water_md                                                
708s  00/10/25  11:28:04  md       0+   50000 @  298.15 K water_md                                                
708s   ME =                     0  Illegal input to pfft3d. INFO=                    -8
708s   ME =                     0  Exiting via pfft3d
708s cat: /tmp/autopkgtest-lxc.85ctlaf8/downtmp/build.YJL/src/QA/testoutputs/water_pme.err: No such file or directory

e.g. https://ci.debian.net/packages/n/nwchem/unstable/amd64/65736964/


Reported upstream at https://github.com/nwchemgit/nwchem/issues/1196