Submit an application for accessing image file Add acyang@narlabs.org.tw in to your project and promote that account to Administrator privileges(Project manager). Email to acyang@narlabs.org.tw with the suject Ask for BIOVIA image for MSTxxxxxx. Once your project is eligible for using BIOVIA software, NCHC will share the image file into your project. The shared image files are not allowed to be distributed to other projects. Unless one was granted Administrator privileges(Project manager), they can't see the private shared image files. Creating a VCS instance Virtual Compute Service (VCS) is a kind of computing resource provided by TWCC. :::danger
9/20/2023Description A molecular simulation program with broad application to many-particle systems with a comprehensive set of energy functions, a variety of enhanced sampling methods, and support for multi-scale techniques including QM/MM, MM/CG, and a range of implicit solvent models. Single Node Multiple CPU STEP1 Download the submission scriptPlease refer to the following script (charmm_sn.sh) export CWD=`pwd` cp /opt/ohpc/Taiwania3/pkg/chem/charmm/charmm/submit_script/charmm_sn.sh $CWD STEP2 Change your wallet accountsed 's/JOB_ACCOUNT/XXXXXX/' charmm_sn.shXXXXXX 填入計畫帳號 STEP3 Choose the number of nodes and the number of processesModification Part 1#SBATCH -n 56 # Number of MPI tasks (i.e. processes) #SBATCH -c 1 # Number of cores per MPI task
6/6/20231. Mount S3 as Network Drive 用 Goofys 掛載 S3 儲存 安裝 # 下載最新版的 goofys 二進位執行檔 wget https://github.com/kahing/goofys/releases/latest/download/goofys # 設定執行權限 chmod +x goofys mv goofys ~/bin 認證
3/29/2023介紹 各計算平台安裝情況 功能 Taiwania1 Taiwania2 Taiwania3 TWCC 排程整合
12/7/2022