“第25届北京科音初级量子化学培训班” 将于6月11至14日于北京举办,是初学者真正从头一次性完整、系统性学习量子化学计算,从而能很快上手量子化学研究的重要机会,比起自己摸索、鼓捣能少走无数弯路。报名正在进行中,请点击此链接查看,欢迎参加!

计算化学公社

 找回密码 Forget password
 注册 Register
楼主 Author: dazhuang001
打印 Print 上一主题 Last thread 下一主题 Next thread

[配置讨论] 请大家帮我看看这个计算配置怎么样?谢谢各位大佬

[复制链接 Copy URL]

12

帖子

0

威望

17

eV
积分
29

Level 2 能力者

16#
 楼主 Author| 发表于 Post on 2026-5-6 08:35:51 | 只看该作者 Only view this author
tonganlhy 发表于 2026-5-4 12:51
只要溢价不是太离谱,整机买还是可以接受的。一个配件一个配件买的问题是真有问题扯起皮来非常耗时耗力。

是的,确实有这方面的担忧

12

帖子

0

威望

17

eV
积分
29

Level 2 能力者

17#
 楼主 Author| 发表于 Post on 2026-5-7 12:50:30 | 只看该作者 Only view this author
各位大佬,这个价格和配置是OK的嘛?这个是别人公司给出的报价
请各位大佬帮我看看,感谢各位大佬

202605071249084413..png (90.87 KB, 下载次数 Times of downloads: 13)

202605071249084413..png

202605071250254674..png (78.71 KB, 下载次数 Times of downloads: 7)

202605071250254674..png

12

帖子

0

威望

17

eV
积分
29

Level 2 能力者

18#
 楼主 Author| 发表于 Post on 2026-5-7 12:52:26 | 只看该作者 Only view this author
这个是一个供应商给出的报价,各位大佬能帮我看看这个配置和价格如何?
感谢各位大佬

202605071251268595..png (78.71 KB, 下载次数 Times of downloads: 10)

202605071251268595..png

202605071251389392..png (54.91 KB, 下载次数 Times of downloads: 11)

202605071251389392..png

491

帖子

0

威望

989

eV
积分
1480

Level 4 (黑子)

19#
发表于 Post on 2026-5-7 13:46:45 | 只看该作者 Only view this author
dazhuang001 发表于 2026-5-7 12:52
这个是一个供应商给出的报价,各位大佬能帮我看看这个配置和价格如何?
感谢各位大佬

配置非常顶,但是显卡似乎没有必要,价格也算是比较高的,性价比一般。

12

帖子

0

威望

17

eV
积分
29

Level 2 能力者

20#
 楼主 Author| 发表于 Post on 2026-5-7 13:49:52 | 只看该作者 Only view this author
tonganlhy 发表于 2026-5-7 13:46
配置非常顶,但是显卡似乎没有必要,价格也算是比较高的,性价比一般。

感谢大佬

46

帖子

3

威望

605

eV
积分
711

Level 4 (黑子)

21#
发表于 Post on 2026-5-7 15:51:42 | 只看该作者 Only view this author
本帖最后由 David_R 于 2026-5-7 15:52 编辑

The RTX 5000 Pro Blackwell GPUs are very expensive, and, to ensure it's worth paying the premium for these cards, it's a good idea to double check that your workflows require the specifications they have over less expensive options. The main ones here are the two-slot cooler design (so they'll fit the GPU server form factor), the 72GB VRAM capacity, and ECC memory.

For many GPU-accelerated scientific computing applications, double precision is required, and this generation of workstation/professional class GPUs do not offer any huge advantages over the consumer class cards—you'll have to look at datacenter class GPUs for big improvements in performance here.

These days it's fairly straightforward to get modified consumer class cards with two-slot blower coolers, which offer great value for money when building GPU servers. I have quite a few of these in my cluster and have had good experiences with them, but I can understand why one might prefer to go the more official route.

The large VRAM capacities of these cards are really only useful for training or inferencing large ML models (like LLMs, at a scale much larger than is typically encountered for scientific applications), or MD simulations with a very large number of atoms. There are of course exceptions in this rapidly developing field, but I haven't come across any examples that exceed the typical VRAM capacities of consumer class cards (16-32 GB).

Also bear in mind that GPU parallelisation is also a challenging thing to get working properly, and I presume the two specified GPUs will be communicating via regular PCI-e (4.0?) connectivity, which can easily bottleneck some parallel code implementations. I wasn't entire sure what your immediate need for GPU acceleration was, but perhaps you could look at installing a single, inexpensive GPU first, test your workflows, and add more powerful accelerators later?

The other thing that I could foresee as a potential issue in this configuration is the relatively small capacity of fast storage. I couldn't tell whether these are regular SATA SSDs or M.2/U.2 NVMe drives, but in any case, I would want to configure more than 480GB of usable fast storage (especially as much of this will be taken by the OS) - in fact this is even less than the specified RAM capacity! Using the 16TB spinning HDD for continuous random read/writes in various workflows will be way too slow. I strongly recommend having a 4TB U.2 NVMe drive for scratch storage.

12

帖子

0

威望

17

eV
积分
29

Level 2 能力者

22#
 楼主 Author| 发表于 Post on 2026-5-7 16:06:20 | 只看该作者 Only view this author
各位大佬,这个配置在这个价格是偏贵嘛?

202605071605499854..png (64.3 KB, 下载次数 Times of downloads: 12)

202605071605499854..png

202605071606026789..png (88.15 KB, 下载次数 Times of downloads: 6)

202605071606026789..png

12

帖子

0

威望

17

eV
积分
29

Level 2 能力者

23#
 楼主 Author| 发表于 Post on 2026-5-7 16:13:37 | 只看该作者 Only view this author
David_R 发表于 2026-5-7 15:51
The RTX 5000 Pro Blackwell GPUs are very expensive, and, to ensure it's worth paying the premium for ...

嗯嗯好滴,感谢大佬

128

帖子

0

威望

565

eV
积分
693

Level 4 (黑子)

24#
发表于 Post on 2026-5-16 17:36:49 | 只看该作者 Only view this author
dazhuang001 发表于 2026-5-7 16:06
各位大佬,这个配置在这个价格是偏贵嘛?

正如sobereva老师和David_R所说,如果GPU不需要不建议买,vasp主要要求的是双精度,这时候rtx 6000 ada好像还不如5090,要不然就用个消费级游戏显卡,要不然就计算卡(v100?a800?不是很熟悉)
硬盘也是系统盘可以4tb,然后数据盘可以是hdd,Gaussian最好应该单独分出来一个盘做临时文件,不过似乎可能dft影响不大?可以参考http://sobereva.com/397
如果不打算扔自己旁边的话显示器不用那么好,但是这么有钱区别也不大,零头中的零头
PSU电源最好明确一下品牌,虽然问题不大吧

本版积分规则 Credits rule

手机版 Mobile version|北京科音自然科学研究中心 Beijing Kein Research Center for Natural Sciences|京公网安备 11010502035419号|计算化学公社 — 北京科音旗下高水平计算化学交流论坛 ( 京ICP备14038949号-1 )|网站地图

GMT+8, 2026-6-2 01:02 , Processed in 0.305745 second(s), 22 queries , Gzip On.

快速回复 返回顶部 返回列表 Return to list