[Debichem-devel] Bug#1131374: nwchem: execution reports an ompi related error to the CLI

[Norwid Behrnd]

Package: nwchem
Version: 7.3.1-1
Severity: minor
X-Debbugs-Cc: nbehrnd at yahoo.com

Dear Maintainer,

after the installation by `apt install nwchem` which equally provides `nwchem-
data` and `nwchem-openmpi`, I run the example about nitrogen of NWChem's
"Getting Started"[1] by

```bash
nwchem nitrogen.nw > out.log
````

The program proceeds and yields a `out.log` in good shape.[2]  Contrasting to
expectation, while running, the program still reports multiple lines

```
[debian:87386] ../../../../../../ompi/mca/osc/ucx/osc_ucx_component.c:375
Error: OSC UCX component priority set inside component query failed
```

before closing with

```
[0] ARMCI Warning: Freed 1 leaked allocations
```

to the CLI.

This stream to CLI equally is observed while running NWChem's example about
water (from same page), or with capitalized element symbols[3]

```
title "Nitrogen cc-pvdz SCF geometry optimization"
geometry
  N 0 0 0
  N 0 0 1.08
end
basis
  N library cc-pvdz
end
task scf optimize
```


[1] https://nwchemgit.github.io/Getting-Started.html#simple-input-file-scf-
geometry-optimization
[2] https://github.com/nwchemgit/nwchem/issues/1261
[3] https://github.com/BobHanson/Jmol-SwingJS/issues/52


-- System Information:
Debian Release: forky/sid
  APT prefers testing
  APT policy: (500, 'testing'), (500, 'stable')
Architecture: amd64 (x86_64)
Foreign Architectures: i386

Kernel: Linux 6.9.10-amd64 (SMP w/4 CPU threads; PREEMPT)
Locale: LANG=en_US.UTF-8, LC_CTYPE=en_US.UTF-8 (charmap=UTF-8), LANGUAGE not set
Shell: /bin/sh linked to /usr/bin/dash
Init: systemd (via /run/systemd/system)
LSM: AppArmor: enabled

Versions of packages nwchem depends on:
ii  mpi-default-bin  1.20
ii  nwchem-openmpi   7.3.1-1

nwchem recommends no packages.

nwchem suggests no packages.

-- no debconf information