Alvaro Vazquez-Mayagoitia alvarovm

The complete NWChem documentation can be found here.

Getting the code

The SRC only file of Nwchem 7.0.2 can be downloaded as follow.

wget https://github.com/nwchemgit/nwchem/releases/download/v7.0.2-release/nwchem-7.0.2-release.revision-b9985dfa-srconly.2020-10-12.tar.bz2

How to set up a KillSwitch with OpenVPN for a Raspberry Pi Zero W

Having a KillSwitch is important when you are using an VPN, you also make sure that in case the openvpn service stops working your connections and other services do not use regular a trackable ISP's IP.

The follow instruction are meant to use UFW to config a firewall that prevents leakings.

Firewall set up

sudo apt install ufw

VASP 6.x.x in Polaris (NVHPC+OpenACC+OpenMP+CUDA math+CrayMPI)

VASP is a commercial code for materials and solid state simulations. Users must have a license to use this code in ALCF systems. More information on how to get access to VASP binaries can be found here.

General compiling/installing instructions provided by VASP support

Instructions and samples of makefile.include could be found in vasp.at wiki page

The follow makefile.include was tailore for Polaris, originally taken from here

Note to self

This works with Clang 12 on Manjaro, and maybe other Linux versions. CUDA 11.1 is installed with pacman in /opt/cuda.

Download

git clone https://github.com/llvm/llvm-project.git

First build

Intel GPU on Win11 22H2 WSL2 Ubuntu 20.04, gcc 9.4.0

Notes of support of Intel GPU in WSL can be found here https://github.com/intel/compute-runtime/blob/master/WSL.md

My test is in a laptop Lenovo Carbon X1 Gen 10 with processor i7-1280p. I installed the latest Intel GPU driver (as in 9/30/2022) gfx_win_101.3430_101.2111.

I am using the follow configuration for WSL in c:\User\myuser\.wslconfig:

[wsl2]

Logitec Camera C210 (maybe C270, QuickCam Pro 9000, C525, C170) - Error - lvrs64.sys , lvuvc64.sys Windows 11 memory integrity

Problem

The problem with legacy/old Logitech webcams on Windows 11 machines are the drivers: lvrs64.sys and lvuvc64.sys. These drivers are blocking Windows memory integrity.

Solution

I fixed this error by removing all the drivers from Win11, and use native Win11 drivers.

Press Windows key+X > Device Manager> Imaging Devices > Uninstall device > remove with drivers.
Disconnect and connect camera [Error will pop up, ignore it]

Mace installation on ANL's Swing as of 1/30/24

Check resources available on Swing: NVIDIA A100 GPUs (8 GPUs per node) - 1/8 node allocated when requesting 1 gpu

MACE requires Pytorch2, which needs CUDA 11.8 or 11.7. Check required CUDA versions here

Install Torch and Cuda

Create a Conda environment with Python 3.10

conda create -n "CUDA-torch-base" python=3.10.0

VASP in ALCF-Polaris computer

Compilation

Modules used to compile vasp:

Currently Loaded Modules:
  1) nvidia/24.11    3) cray-dsmml/0.3.1    5) cray-pmi/6.1.15   7) cray-libpals/1.6.1   9) darshan/3.4.4            11) PrgEnv-nvidia/8.6.0  13) craype-network-ofi      15) cuda/12.6
  2) craype/2.7.34   4) cray-mpich/8.1.32   6) cray-pals/1.6.1   8) craype-x86-milan    10) xalt/3.1.4-202508192222  12) libfabric/1.22.0     14) perftools-base/25.03.0  16) cray-libsci/25.03.0

	#!/bin/bash

	# Create an empty array to store the random numbers

	#Percentage of pages blured
	porc=0.50

	#npages=$(pdfinfo ${1} \| grep Pages \| awk '{print $2}')
	#echo "total pages ${npages}"