The Fastest First-Principles Calculation Configuration: 6985P-C

Note: All tests in this article were conducted using VASP; results may vary with other software.

The actual test results show that the performance of a single 6985P-C (equipped with 12 sticks of 6400MHz memory) is comparable to that of a dual-socket 8581C (with a total of 16 sticks of 5600MHz memory). In terms of pricing, the single-socket solution of 6985P-C is slightly lower than that of the dual-socket 8581C, and the power consumption of the single-socket 6985P-C running VASP is only 750W, significantly lower than the dual-socket 85xx series, which often exceeds 1100W. Lower power consumption means less heat generation and circuit demand, allowing a room that could only accommodate 10 8581C machines to fit 15 6985P-C machines.

The Fastest First-Principles Calculation Configuration: 6985P-C

Intel’s latest generation of Xeon processors has been released. The sixth generation is divided into large core P series and small core E series. Since we mainly focus on compute-intensive servers, we will only discuss the P series here. Unlike previous generations, the naming convention for the sixth generation has changed: previously, the second digit of Intel CPUs represented the generation, for example, 8581C belongs to the fifth generation, 8473C belongs to the fourth generation, 8336C belongs to the third generation, and 8171M belongs to the first generation. In the sixth generation, the first digit now indicates the generation, so 6985P-C is a sixth-generation product, not a ninth-generation one.

The sixth generation Xeon is further divided into 69xx series and 67xx series, which use different pin configurations and therefore cannot share motherboards. The 69xx series has more pins (LGA 7529), providing larger L3 cache and, for the first time, supporting 12-channel memory on Intel server CPUs. This is a significant improvement for applications that rely on memory bandwidth (such as VASP). Additionally, the 69xx series supports up to RDIMM 6400MHz and MCRDIMM 8800MHz memory frequencies, allowing a single processor to unleash powerful computing capabilities.

Main configuration is as follows:

CPU Intel Xeon 6th Gen 6985P-C, 120 cores, 240 threads, 2.2GHz
Memory 12 x 32GB 6400MHz
Motherboard Gigabyte MA34-CP0 single-socket motherboard
SSD Samsung 1TB NVME M.2
HDD Seagate 4TB enterprise-grade HDD

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The Fastest First-Principles Calculation Configuration: 6985P-C

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