Failure in building QMCPACK

[leo xia]

Hey guys! 

I'm a beginner of VMC from the Dept. of Physics, Fudan University, Shanghai. I'm recently working on a certain direct sampling method for Fermion developed by our group. 

However I failed to build QMCPACK on my Ubuntu 22.04 server(no GPU) and here I will state the problem I encounter.

First, the Intel oneAPI has no longer support the "mpiicc" compiler in 2024, they release the "mpiicx" instead. So I edited the CMAKELIST file to fit the new compiler. Otherwise a error of not finding compiler "mpiicc" will occur.

Next, when installing the Quantum Esperesso package, my CPU was soon overload to 100% making the whole server down. From the CMAKELOG I found that the CMAKE procedure might be repeatedly run forever, and that may cause the high demand of CPU?

I noted that you have delivered the mirror of the built QMCPACK through a VirtualBox file, I've installed it in my Windows laptop and succeed in running it. Is it possible for this mirror to be run in a Ubuntu Server? Or will you be so kind to provide  a docker like project (I'm not quite familiar with this tech, if not possible, please let me know) letting me easily install the whole QMCPACK? 

Thanks so much for reading my problems! Hope all goes well with you!

Best Wishes

Xuanzhe Xia

Undergraduate from Dept. of Physics, Fudan University, Shanghai, China