bio-punk

#!/bin/bash

source /data/apps/miniforge/24.1.2/etc/profile.d/conda.sh
conda create -n packdock_dev260223 python=3.8 -y
conda activate packdock_dev260223

module load cuda/11.7 gcc/9.3
conda install -c conda-forge openbabel=3.1 -y

ALI_MIRROR=https://mirrors.aliyun.com/pytorch-wheels/cu117/

bio-punk

#SBATCH --nodes=4
#SBATCH -p gpu_h100
#SBATCH --gres=gpu:1
#SBATCH --qos=gpugpu
#SBATCH

echo ""
echo "=================================================================="
echo "===================== START: IB check ====================="
echo "=================================================================="

bio-punk

#!/bin/bash
#SBATCH --gpus=4
#SBATCH

cd /data/run01/scv6266/dev260127
mkdir -p tmp
export TMPDIR=/data/run01/scv6266/dev260127/tmp

module load apptainer/1.2.4

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"]