请教，QM/MD兼用主机购买双路7R32还是5995WX？

Eianghuan

各位老师好，组里面之前购置了一台Sobereva老师推荐的9950x+4080s的极高性价比MD主机，现在组内MD模拟和QM计算需求增加，要新购置一台服务器，主要用于50万原子以内的多糖组装、蛋白配体互作、有机小分子、二维材料互作等体系的MD模拟，以及用于200个原子内有机小分子ORCA计做opt、sp和TS。
导师的给的预算是2-3w，计划在Sobereva老师老师的双路7R32主机基础上加一张二手4070s或4080来分担MD计算，但考虑到CPU睿频不高可能对MD计算速度有较大负面影响（性能翻倍？RTX4090科学计算之经典MD模拟全面测试 - 硬件配置与采购 (Hardware Configuration and Procurement) - 计算化学公社），因此也在考虑要不要选择5995wx（64核心128线程，主频2.7GHz、睿频4.5GHz）
预算有限不得已把QM/MD需求装成一台主机，还请各位老师不吝给出建议选择双路7R32还是5995WX

Eianghuan

David_R 发表于 2025-11-7 09:07
If I understand correctly your planned use of this system, to install and run multiple GPUs for runn ...

Thank you once again for your tremendous help. I've learned a lot from it and will carefully research and try out your suggestions. Wishing you a good day！

David_R

If I understand correctly your planned use of this system, to install and run multiple GPUs for running many parallel jobs submitted by members of your group (in addition to running QM calculations on any spare CPU capacity), then I recommend a single-socket EPYC 7B13 platform.

Generally, it is difficult to find a suitable motherboard with two CPU sockets and enough PCI-e expansion slots for supporting multiple two-slot GPUs. There isn't enough space on the motherboard. A few exceptions include the Gigabyte MZF2-AC0, which is a non-standard size and needs a chassis that can fit it, or buying a barebones GPU rackmount server like a Supermicro AS-4124GS-TNR (these make for very hot, noisy, and power hungry systems!). Both of these routes are likely to significantly exceed your budget.

Here's a rough guide for components and prices I found readily (though these are increasing rapidly by the day!):

CPU: EPYC 7B13 — 3700
Motherboard: Asrock Rack ROMED8-2T — 4900
RAM: 8 x 32GB DDR4 3200 — 7000
PSU: Xianma XP 1200W — 600
Cooler: Arctic Freezer 4U-M — 400
Boot drive: WD SN5000 500GB — 400
GPUs: 4 x RTX 4070 turbo — 15000

Again, this is just a rough guide, and, according to your own preferences and needs, the configuration can be adjusted, and a suitable chassis and additional storage can be added. I would also recommend undervolting and/or power-limiting the GPUs, as the power envelope is a little tight with this PSU; otherwise, a 1600W one will be sufficient for the modest TDP of the RTX 4070s.

Eianghuan

David_R 发表于 2025-11-6 17:06
The price of the 5995WX system offered looks reasonable. Although the CPU cost is much higher, the r ...

Thank you so much for your suggestion, it's really helpful. I'd like to choose the EPYC platform according to your advice. However, our group don't have enough budget for dual-socket 7B13 server. May I ask dual 7R32 and single 7B13 which one would you recommend？

David_R

The price of the 5995WX system offered looks reasonable. Although the CPU cost is much higher, the rest of the platform can cost significantly less than the equivalent EPYC system, particularly the motherboard. The RAM spec is a little slow, but this may not affect your workflows significantly.

However, my advice is that this generation of Threadripper CPUs is less attractive than more modern ones, as support for overclocking is patchy (WRX80 motherboards that unlock this capability are much more expensive than the earlier ones that don't), which means that the performance has to fit into the 280W power envelope. There's a limit to what can be achieved performance-wise here. You might see high boost clocks when just one or two cores are utilised, but under full all-core workloads (like for QM calculations), you won't see very high boost frequencies. For the later generations of Threadripper CPUs, overclocking is widely supported, and power draw can go north of 800W for incredible boost frequencies in all-core workloads. As such, for this budget, I still think an EPYC 7B13-based system offers better value for money, and you could use the rest of your budget on another four DIMMs of RAM (which would be rather useful for QM calculations). A motherboard like the Asrock rack ROMED8-2T would allow for up to 4 GPUs installed.

Eianghuan

llzz0309 发表于 2025-11-5 22:33
不是，我是看有回复，可能提到说用dell的二手平台的，就这么提醒下

哦哦好的，谢谢您！

llzz0309

Eianghuan 发表于 2025-11-5 21:11
好嘞谢谢您，是指我发的那个5995wx的配置可能来自二手DELL工作站吗？

不是，我是看有回复，可能提到说用dell的二手平台的，就这么提醒下

Eianghuan

llzz0309 发表于 2025-11-5 20:04
DELL二手平台，故障率很高，慎重

好嘞谢谢您，是指我发的那个5995wx的配置可能来自二手DELL工作站吗？

llzz0309

DELL二手平台，故障率很高，慎重

Eianghuan

atominerva 发表于 2025-11-5 11:22
买戴尔锁的CPU 配戴尔工作站壳子，很便宜
你问问他主板型号看看，常规主板拆机CPU 这个价格也差不多

好的，谢谢老师的方案，我去查询一下

atominerva

Eianghuan 发表于 2025-11-5 11:08
我在网上查到的很贵，但服务器供应商能配出来27000的整机配置，很奇怪

买戴尔锁的CPU 配戴尔工作站壳子，很便宜
你问问他主板型号看看，常规主板拆机CPU 这个价格也差不多

Eianghuan

snljty2 发表于 2025-11-5 10:58
我建议先查查5995wx这个CPU一块儿多少钱...

我在网上查到的很贵，但服务器供应商能配出来27000的整机配置，很奇怪

snljty2

我建议先查查5995wx这个CPU一块儿多少钱...