bio-punk

首先使用ibdev2netdev -v查看现有名称对应关系

检查亲和性，确保所有节点亲和性一致

nvidia-smi topo -m

通过脚本修改

node17_mlx_rename.sh

做成服务

bio-punk

#!/bin/bash

CONDA_ENV_NAME=py4vasp_dev260114
ALL_PREFIX=
PY4VASP_GIT=https://github.com/vasp-dev/py4vasp.git
PY4VASP_GIT_BRANCH=0.9.0

source /data/apps/miniforge/25.3.0-3/etc/profile.d/conda.sh

conda create -n ${CONDA_ENV_NAME} python=3.10 cmake ninja fftw -c conda-forge -y

bio-punk

#!/bin/bash

# gnome 桌面安装
sudo apt update
sudo apt-get install gnome-core -y
# sudo systemctl set-default graphical.target

# 安装伪装显示器
sudo apt install gnome-remote-desktop -y

bio-punk

#!/bin/bash
#SBATCH --gpus=1
#SBATCH

export all_prefix=/data/run01/scvi905/dev260110
export conda_env_name=phonopy_lammps_dev260110
CLIENT_NODE=ln08
LAMMPS_TAG=stable_22Jul2025_update2
LAMMPS_GIT=https://github.com/lammps/lammps.git
DEEPMD_TAG=v3.1.1 # 3.1.1 适配 TensorFlow2.19

bio-punk

#!/bin/bash

# 自定义变量
CONDA_ENV_NAME=lammps_22july2025_u2
PYTHON_VER=3.11
LAMMPS_VER=stable_22Jul2025_update2
ALL_PREFIX=`pwd`

LAMMPS_SRC=${ALL_PREFIX}/lammps-${LAMMPS_VER}
CONDA_ENV_PATH=/root/shared-nvme/.conda/envs

bio-punk

通过 http/https 代理转发 ssh 请求

问题

1. 资源无法联网
2. 拥有http/https代理,形如export http://${proxy_username}:${proxy_password}@${proxy_addr}:${proxy_port}
3. 需要访问外部的ssh资源，如git@github.com

需求

安装 corkscrew 需要root权限

bio-punk

from qwen_agent.llm import get_chat_model
import os
import random
import json

api_key = os.environ["APIKEY"]
server_addr = os.environ["SERVER_ADDR"]
server_port = os.environ["SERVER_PORT"]
model_name = os.environ["MODEL_NAME"]

bio-punk

#!/bin/bash
#SBATCH -J MEGATRON_LLAMA
#SBATCH -N 2
#SBATCH -p gpu
#SBATCH --qos=gpugpu
#SBATCH --gres=gpu:8
#SBATCH -o logs/slurm-%j.log
#SBATCH -e logs/slurm-%j.log
#SBATCH

bio-punk

0. 适用于 在5090组成的HPC上配置带有nequip模型的lammps
1. 配置环境
   bash env_create.sh
2. 安装allegro
   sbatch build_allegro.sh
3. 安装lammps
   sbatch build_lammps.sh
4. 测试
   sbatch test.sh

bio-punk

#!/bin/bash
#SBATCH --gpus=1
#SBATCH

CONDA_ENV_NAME=suanpan_dev251206
ABACUS_SRC=~/run/dev251206/abacus-src

source /data/apps/miniforge/25.3.0-3/etc/profile.d/conda.sh
conda activate $CONDA_ENV_NAME
module load cuda/12.8