[CP2K-user] [CP2K:17973] Exec Format Error

matthew wholey 15wholeym at gmail.com
Tue Nov 1 15:17:46 UTC 2022

Wondering if anyone has encountered this error before. I'm new to a 
research project and trying to get some old code to work again in the 
server. Basically I've installed miniconda, created a new environment into 
which I've installed nano qmflows for python. Then I installed cp2k-7.1, I 
installed it with the all packages selection so it should have installed 
everything. I've made a ton of progress with getting towards a successful 
execution but I've been stuck for a while now with a specific error: "Exec 
Format Error"

I run a batch script which initializes the environment, then runs the 
python script, which imports nanoqm and runs the "derivative_coupling" 
workflow. It takes an already generated .xyz file, schedules around 6000 
points and then errors with about 300 repeats of the following line:

slurmstepd: error: execve(): /${my_dir}/cp2k.popt: Exec format error

I've tried all kinds of executables inside the cp2k-7.1/arch/ folder and 
all of them return the same thing. Although it simultaneously tells me:

There are no wave function file in path: '/${work_dir}/cp2k_job.006' with a 
traceback of the python error.

My understanding of exec format error is that there's a problem with the 
script attempting to be run, the actual cp2k.psmp or popt or sopt file is 
unable to be run. Has anyone encountered this before? Is there any advice 
for solving this issue? There's quite a lot of pressure to get this working 
and this is my first semester in the project. 

Thanks for reading

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