Package: nwchem Version: 7.3.1-1 Severity: minor X-Debbugs-Cc: [email protected]
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
