Did you run userconfig_lapw [1] once to setup the WIENROOT variable in
.bashrc (or .cshrc)?
[1]
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19445.html
On 1/15/2021 8:04 AM, Subhasis Panda wrote:
Dear Users and experts,
We have installed Wien2k_19.1 in a HPC (Processor: dual socket 18 core
per socket intel skylake processor, RAM: 96 GB ECC DDR4 2133 MHz RAM
in balanced configuration, Operating system: CentOS-7.3). w2web is
working fine. After structure generation and initialization, I tried
to run scf using "run_lapw -ec 0.0001 -cc 0.000" from the terminal.
But it gives "bash: run_lapw: command not found...". While using
"/opt/HPC_Applications/WIEN2k/run_lapw -ec 0.0001 -cc 0.0001" command
I got "WIENROOT: Undefined variable". WIEN2k is the root directory. I
am using the system for the first time and missing something
seriously. Kindly suggest me.
Please provide me some information about the .machine file for
parallel execution.
Thank you in advance.
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