工作表 - HackMD

# 工作表 --- ## **2020/12/11** > [name=liball][time=Fri, Dec 11, 2020] - 製作PPT (DFT相關) - 閱讀Vasp相關資料 - 下載MobaXterm --- ## **2020/12/12** > [name=liball][time=Sat, Dec 12, 2020] - 換網卡 - 灌系統 1.進入BIOS (於開機畫面按Delete) 2.更改開機順序 (boot > Hard Drive BBS Priority > boot option #1) 3.儲存並來開BIOS (按f10) 4.安裝CentOS - 1.進入NETORK & HOST NAME (更改Host name > 點configure... > General > 勾選Auto... > IPv4 Settings > Method: Manual > Address: 192.168.1.10x > Netmask: 24 > Gateway: 192.168.1.1 > DNS:8.8.8.8) - 2.進入SOFTWARE - [x] Server with GUI - [x] Hardware Monitoring - [x] High Availability - [x] Network File System Client or File and Storage Server **(for client)** - [x] Performance Tools - [x] Compatibility Libraries - [x] Development Tools - [x] System Administration Tools - 3.進入INSTALLATION DESTINATION - 點選分割硬碟 - [x] I will confugure partitioning. - Done - 4.刪除原有(-) > LVM -> Standard Partition > Click... > 分配空間 > Done - 5.Start to install - [架設NFS](https://blog.skywebster.com/how-to-setup-nfs-server-on-centos-7-rhel-7/) --- ## **2020/12/13** > [name=liball][time=Sun, Dec 13, 2020] - ssh互連免密碼 - NFS安裝設定 - VASP安裝檔放到 NFS Server - 在 NFS Client 安裝 IntelMPI、VASP - 跑單機 -ipo -AVX --- ## **2020/12/18** > [name=liball][time=Fri, Dec 18, 2020] - 安裝mellanox infiniband connectX-3驅動 1.[下載驅動程式](https://www.mellanox.com/products/infiniband-drivers/linux/mlnx_ofed) ->Download -> Archive Versions -> 選5.1版之前的(5.1版後不支援ConnectX-3) -> RHEL/CentOS -> RHEL/CentOS 7.7 -> x86_64 -> 載tgz檔 2.將檔案拉進Linux -> 解壓縮 (tar zxvf [檔名]) 3.進入[檔名]資料夾 -> 執行安裝程式 (./mlnxofedinstall) (若系統出現有缺少部分，yum install [缺少部分]) 4.啟動openibd並設為開機啟動 (service openibd start、chkconfig openibd on) **若出現Error:Module rdma_cm is in use by: rpcrdma ib_srpt ib_isert:** -a.查看目前系統中的特定模組 (lsmod | grep rdma_cm) -b.移除佔用中模組 (modprobe -r 佔用中模組) 5.啟動子網管理器opensmd並設為開機啟動 (service opensmd start、chkconfig opensmd on) 6.重新啟動網路 (systemctl restart network) --- ## **2020/12/19** > [name=liball][time=Sat, Dec 19, 2020] - 換infiInfiniband網卡 - 換硬碟 - 裝CentOS --- ## **2020/12/20** > [name=liball][time=Sat, Dec 19, 2020] - 找論文 - 安裝NFS - **記得關防火牆!!!** -systemctl stop firewalld.service -systemctl disable firewalld.service ## **2020/12/23** > [name=liball][time=Wed, Dec 23, 2020] * 找可以畫能帶圖的軟體：1.Origin(要錢) 2.pymatgen * pymatgen[下載](https://docs.conda.io/en/latest/miniconda.html)、 [安裝](https://pymatgen.org/installation.html#conda-based-install) * 安裝NFS *Server *Client * **按照步驟!!!** 1.關防火牆 :systemctl stop firewalld.service :systemctl disable firewalld.service 2./etc/hosts :加上 [ip] [A0X] eg: 192.168.1.11 A01 /etc/exports :加上[資料夾路徑] [IP] (權限) eg:/isc21 192.168.1.0/24(rw,sync,no_root_squash) /etc/fstab :加上 eg: A01:/isc21 /isc21 nfs defaults 0 0 3.ssh免密碼產生公私鑰 :ssh-keygen 把公鑰複製每一台 :ssh-copy-id A0X 4.啟動rpcbind、nfs server :systemctl start rpcbind :systemctl enable rpcbind :systemctl start nfs :systemctl enable nfs 5.掛載 :mount -a 6.確認掛載 :df -h ## **2020/12/26** > [name=liball][time=Sat, Dec 26, 2020] 1.跑Vasp - 一台四核，共八核 - 一台八核，共八核 tags:`Vasp` ## **2020/12/27** > [name=liball][time=Sun, Dec 27, 2020] > * 查詢[AlphaFlod](https://github.com/deepmind/deepmind-research/tree/master/alphafold_casp13)相關資料 > * 參考[影片](https://www.youtube.com/watch?v=GQH-zWUylPY&t=550s) tags:`Alphafold` ## **2021/01/11** > [name=liball][time=Mon, Jan 11, 2021] > 1.用pip install tensorflow=\=1.14下載tensorflow **ERROR: Could not find a version that satisfies the requirement tensorflow=\=1.14 (from -r alphafold_casp13/requirements.txt (line 6)) (from versions: 2.2.0rc1, 2.2.0rc2, 2.2.0rc3, 2.2.0rc4, 2.2.0, 2.2.1, 2.2.2, 2.3.0rc0, 2.3.0rc1, 2.3.0rc2, 2.3.0, 2.3.1, 2.3.2, 2.4.0rc0, 2.4.0rc1, 2.4.0rc2, 2.4.0rc3, 2.4.0rc4, 2.4.0) ERROR: No matching distribution found for tensorflow==1.14 (from -r alphafold_casp13/requirements.txt (line 6)**(已解決) >2.[下載Anaconda](https://www.anaconda.com/products/individual) >3.[安裝Anaconda](https://zhuanlan.zhihu.com/p/64930395) >4.用conda install -c conda-forge tensorflow=1.14下載tensorflow **Solving environment: failed with initial frozen solve. Retrying with flexible solve.**(待解決) tags:`Alphafold` ## **2021/01/12** > [name=liball][time=Tue, Jan 12, 2021] * [Alphafold 安裝](https://hackmd.io/7dGn0iSnQ5Kz2TgxkqzfHA) tags:`Alphafold` ##### tags:`工作表`