请问做100个原子以内的DFT计算，选7R32还是9950X

这块石头

拜读了卢老师的计算化学购机配置推荐文章（http://sobereva.com/444），也去学习了论坛中其他人的相关帖子，一个9950X大约能和单路7R32持平（http://bbs.keinsci.com/thread-55516-1-1.html）。
我平时大部分时间都是做100个原子以内的DFT计算（Gaussian和VASP），没有多任务提交的需求，服务器自己一个人用，一次只跑一个任务。这种条件是否建议我是否可以选择卢老师9950X的那一套，然后在自己能力范围内配一张显卡，为后续分子动力学、机器学习等相关学习，留下配置空间。
提前感谢各位老师指导！

sobereva

可以

David_R

Yes, for your specific use-case, I would recommend the 9950X. I would expect it to run considerably faster than the 7R32 system, given the sequential nature of your workflow, and the limited parallelisation efficiency of individual calculations. A 9950X system would also be superior for exploring GPU-accelerated molecular dynamics.

I would say the main advantage of the 7R32 platform in this case is that it's easy to install lots of system RAM. However, if your systems are less than 100 heavy atoms, you should mostly be fine with the RAM capacity of the 9950X platform.

这块石头

sobereva 发表于 2025-9-23 22:56
可以

谢谢卢老师！

这块石头

David_R 发表于 2025-9-24 07:31
Yes, for your specific use-case, I would recommend the 9950X. I would expect it to run considerably  ...

Thank you for your professional advice. I will no longer deliberate between the 7R32 and the 9950X.