link89

SCOW 数据表修改

通过数据库操作支持一些目前暂不支持在界面操作的 SCOW 功能。以下操作需在 mis 的 db 容器中完成。

docker exec -it <container-id> bash
mysql -p 
<enter password>

Summary

build a new deepmd-kit plugin for an existed LAMMPS
export new LD_LIBRARY_PATH and LAMMPS_PLUGIN_PATH properly

Build

bash build.sh

Test

Note

It's for CentOS 7, so the conda version have to be limited to cuda 11.8

Steps

CONDA_OVERRIDE_CUDA=11.8 nohup conda create -y -p ./3.0.0b0-cuda118 pytorch=2.1.2=cuda118*  python=3.11.* cudatoolkit=11.8  zlib cudnn cusparselt -c conda-forge --override-channels &
cd ./3.0.0b0-cuda118
source activate ./
pip install tensorflow==2.14.1
ln -s <path to source> source

	#!/bin/bash
	set -e

	# create conda environment
	module load miniconda
	module load cuda/12.4
	module load gcc/14.2
	export CONDA_OVERRIDE_CUDA=12.6 # this is essential for deepmd-kit

	#!/bin/bash

	TARGET_LIST=(
	"127.0.0.1 22001"
	"127.0.0.1 22002"
	"127.0.0.1 22003"
	)

	LOG_FILE=~/log/tcp_keep_alive.log
	TIMEOUT_BIN=/usr/bin/timeout

	import subprocess
	import json
	import os
	import glob
	import sys

	# --- User Configuration ---
	# 1. Path to the adb executable.
	ADB_PATH = "adb"
	# You may change it if adb command cannot be found, e.g.

	#!/bin/bash
	set -e

	[ -f build.done ] \|\| {

	module purge
	module add compiler/2022.0.1
	./configure CC=icc --prefix=/data/share/lib/libbeef/latest --enable-optmax
	make
	sudo make install

	#/bin/bash
	set -e

	# Hello world test
	cat <<EOF > hello.cu
	#include <stdio.h>

	__global__ void helloFromGPU(void) {
	printf("Hello World from GPU!\n");
	}

	#!/bin/bash
	set -e

	# reset environment
	conda deactivate \|\| true
	module purge

	export OPENBLAS_NUM_THREADS=16

	SCRIPT_PATH=$(realpath $0)

	from streamlit.web.server.websocket_headers import _get_websocket_headers
	from streamlit.components.v1 import html
	import streamlit as st

	from http.cookies import SimpleCookie
	from uuid import uuid4
	from time import sleep


	def get_cookie():