In order to install neuralxc, a python virtual environment must be used. This ensures compatibility with the application and the versions of the python binary and other dependent applications (scikit-learn,pytorch,ase, etc). The virtual environment must be installed with python version 3.6 from the /usr/bin folder.
The command to create the virtual environment is:
virtualenv -p=/usr/bin/python3.6 virtual_env_name
where virtual_env_name is the name given to the virtual environment (a directory is created with that name).
Submitted by yyamamoto on Fri, 04/15/2022 - 13:16
In a libxc or libnxc correlation functional, the current dftsw implementation always uses the functional in spin polarized form in calculations.
In the case of spin unpolarized systems with GGA, XC_POLARIZED Ec[$\rho_\uparrow$, $\rho_\downarrow$, $\sigma_{\uparrow\uparrow}$, $\sigma_{\uparrow\downarrow}$, $\sigma_{\downarrow\downarrow}$] (where $\rho_\downarrow = \rho_\uparrow$) is equivalent of XC_UNPOLARIZED Ec[$\rho_{tot}$, $\sigma_{tot}$].
Submitted by sromero on Fri, 01/08/2021 - 11:57
This Blog has the purpose of write down a weekly update of coding findings and FLOSIC basic runs.
Submitted by yyamamoto on Tue, 08/06/2019 - 21:12
Submitted by yyamamoto on Mon, 08/13/2018 - 12:30
Dell T640 (hostname: heisenberg) is an in-lab 40 core/80 thread machine. Dell T440 (hostname: hartree and fermi) machines are also available within the local network.
Access
The server machine can be accessed from the lab via SSH.
ssh username@heisenberg.local
or
ssh username@hartree.local
ssh username@fermi.local
Using Slurm
sbatch to submit a job
squeue to check the job status
scancel to delete the job
Submitted by yyamamoto on Wed, 07/18/2018 - 16:06
Submitted by yyamamoto on Mon, 05/07/2018 - 16:57
Here are the resources for coding with Fortran programming language.
Submitted by yyamamoto on Thu, 03/29/2018 - 17:10
A short note about how to compile PCM library on UTEP-HPC.
Update 7/6/2018 - This approach won't link.
0. Download cmake
Go to https://cmake.org/download/ and download cmake-3.11.0-Linux-x86_64.tar.gz
Extract the tarball file and you have cmake-3.11.0-Linux-x86_64/bin/cmake.
Add this cmake bin directory to your PATH.
1. Log in to HPC VCL
cd PCM2/
Submitted by yyamamoto on Fri, 01/05/2018 - 19:35
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