Ideas: Expand computational capabilities (power and/ or number of computers), increase efficiency of code, streamline workflows, etc.
Purpose of page
Write down concerns, ideas, and efforts as understood by Chemistry IT so research group members can review and correct.
Request from group: Buy a server to process multiple Matlab calculation simultaneously
Outstanding questions:
- Windows or Linux? Past testing by researchers have yielded faster processing on servers running Linux than Windows. Some researchers only comfortable working within Windows.
- If Windows, how will user accounts and access work? How many simultaneously? Per user or shared accounts? How manage contention, if desired?
- Coordinate monthly (or every 3 months) shutdown periods to ensure baseline patching and OS, file-share and hardware checking.
Server spec suggestions and costs
| Criteria | Current deskop's specs | ~4 * desktop specs is minumum proposed server | Cost increase if go up about a level | Borrowed Dell's specs | Notes |
|---|---|---|---|---|---|
| Cores | 4 cores (not hyper-threading-capable, HT) | 16 cores (and HT-capable) | $xx: 16 cores => 20 cores $xx: 16 cores = 24 cores | Q: Testing performance difference between using HT and not using HT? | |
| Storage, SSD | 500 GB | 2 TB | $800: 2 TB => 3TB $1,700: 2TB = 3.8 TB | SSD (size n/a) | If Windows, buy $xx software on server (free clients) to enable moving large amounts of data to server more speedily. Large amounts of data not needed to be stored on server, nor moved from server (simply deleted after processing). |
| RAM | 32 GB | 128 GB | $xx: 128 GB => 256 GB? | ||
| Other | Need: UPS ($xxx) Option: Redundant power supply unit $xxx) | n/a | |||
| Approx. cost | ~$800 | ~$xxx | n/a | $xxx |
Status
10/5/17: Oliver met with Mahdi <mh2356> and Kushal <ks2285>. Action steps to have Peng review and refine:
(1) Group: Decide if worth having (select?) Matlab code reviewed by experts at CAC, focused primarily to increase efficiency. Secondary outcomes include:
- May result in the ability to run older code on current version of Matlab, expanding where code could run on non-group computers.
- May result in clarifying computational bottlenecks so the best fitted computational hardware is purchased. What does one prioritize when faced with choice to invest in: better processors, number of processors, number of cores per processors, bus speeds, SSD drives, and/ or RAM?
- May result in a confirmation whether or not problem lends itself to parallelization. If so, can increase efficiency with the right hardware and expands the locations to efficiently run the code (RedCloud, etc.).
(2) Oliver: Have group test their code on test server in 248, initially by-passing using the network to get the data to the server.
- Time comparisons of both single runs and simultaneous runs. Does the server reduce computational time for a single job, as compared to current workstations? To what degree does the server's performance drop as more jobs are added? Again, compare to current workstations.
(3) Oliver: Optimize getting data to test server in 248 via the network.
Other thoughs from Oliver:
- Confirm if any campus computing is a good fit for the group: CISER, RedCloud (likely only if code can be and is parallelized), David Botsh's cluster(?), others?
- Group may benefit from optimizing workflow at various workstations.