Re: [easybuild] Troubles with PySCF

Dear Kenneth, I do not run the program on the master node. I use SLURM to distribute it to the slave nodes, so it is fine with me to recompile PySCF (and its dependencies) in one of the slave nodes. I'll be back when all the re-builds finish. Thank you very much for all your help. Best, Agustín

Re: [easybuild] Troubles with PySCF

On 03/06/2021 20:46, Agustín Aucar wrote: Dear Kenneth, Thank you so much for your kind reply. El jue, 3 jun 2021 a las 15:18, Kenneth Hoste (>) escribió: Dear Agustín, I'm not sure if there's an easy way to determine which library is causing the

Re: [easybuild] Troubles with PySCF

Dear Kenneth, Thank you so much for your kind reply. El jue, 3 jun 2021 a las 15:18, Kenneth Hoste () escribió: > Dear Agustín, > > I'm not sure if there's an easy way to determine which library is > causing the "Illegal instruction" error, but it's possibly not a single > specific library,

Re: [easybuild] Troubles with PySCF

Dear Agustín, I'm not sure if there's an easy way to determine which library is causing the "Illegal instruction" error, but it's possibly not a single specific library, but several... I suggest you try re-installing all modules on the slave nodes (the oldest CPUs), if that's feasible.

Re: [easybuild] Troubles with PySCF

Dear EasyBuild experts, I tried to recompile some of the dependencies of the PySCF code by using: eb name-of-file.eb --optarch=GENERIC -r --force but the results are still the same. I recompiled 5 or 6 of the 36 "dependent" modules... Is there a way to somehow estimate which module is causing

Re: [easybuild] Troubles with PySCF

Dear Åke and Kenneth,, Thank you very much for your replies. El jue, 3 jun 2021 a las 4:00, Kenneth Hoste () escribió: > Dear Agustín, > > The fundemental problem is indeed that you're building software on one > type of CPU, and then trying to run it on another. > > Can you share some more

Re: [easybuild] Troubles with PySCF

Dear Agustín, The fundemental problem is indeed that you're building software on one type of CPU, and then trying to run it on another. Can you share some more details on what type of CPU is in the master node and slave nodes? If you can, try using the archspec tool (see

Re: [easybuild] Troubles with PySCF

Dear George, Thanks for your response. A few days ago, I tried to compile the code in a slave node, but it didn't solve the problem... Best, Agustín El mié, 2 jun 2021 a las 11:41, George Tsouloupas () escribió: > Hi, > > In a similar situation we ended up just building the software on the >

Re: [easybuild] Troubles with PySCF

Hi, In a similar situation we ended up just building the software on the "older" cpu (i.e. the "slave" in your case) G. George Tsouloupas, PhD HPC Facility Technical Director The Cyprus Institute tel: +357 22208688 On 6/2/21 4:22 PM, Agustín Aucar wrote: Dear EasyBuild experts, Firstly,

[easybuild] Troubles with PySCF

Dear EasyBuild experts, Firstly, thank you for your very nice work! I'm trying to compile PySCF with the following *.eb file: easyblock = 'CMakeMakeCp' name = 'PySCF' version = '2.0.0a' versionsuffix = '-Python-%(pyver)s' homepage = 'http://www.pyscf.org' description = "PySCF is an