AMD EPYC Rome VASP 测试

Ruddlesden-Popper 钛酸锶 Sr₄Ti₃O₁₀，305个原子。

输入文件

SYSTEM = STO

PREC=A

ENCUT=520
EDIFF=1E-6

ADDGRID=.T.

ISMEAR= 1     
SIGMA=0.2

LWAVE=.F.
LCHARG=.F.

NELMIN=4
NELM=100
LREAL=Auto

K-Points
0
Gamma
2 2 1
0 0 0

软件版本：VASP5.4.4 Intel 2018，cuda 10.1.243

队列信息	CPU 核数	Elapsed time (s)	scf次数	E0 in OSZICAR
e5v3ib队列，2*Intel Xeon E5-2680 v3 (12 Cores 2.50 GHz) 256 G RAM	24	6676	23	-.23554005E+04
e52682v4opa队列, 2*Intel Xeon E5-2682 v4 (16 Cores, 2.50 GHz)	32	5967	23	-.23554005E+04
6140ib队列, 4*Intel Xeon Gold 6140 (18 Cores, 2.30 GHz) 384 G RAM	72	2080	23	-.23554005E+04
6140ib队列, 4*Intel Xeon Gold 6140 (18 Cores, 2.30 GHz) 384 G RAM	36	2456	23	-.23554005E+04
6140ib队列, 4*Intel Xeon Gold 6140 (18 Cores, 2.30 GHz) 384 G RAM	18	5005	23	-.23554005E+04
7702队列, 2*AMD EPYC 7702 (64 Cores, 256MB Cache, 2.0 GHz) 256 G RAM	32	5034	23	-.23554005E+04
7702队列, 2*AMD EPYC 7702 (64 Cores, 256MB Cache, 2.0 GHz) 256 G RAM	64	3663	22	-.23554005E+04
7702队列, 2*AMD EPYC 7702 (64 Cores, 256MB Cache, 2.0 GHz) 256 G RAM	128	4401	23	-.23554005E+04
7502队列, 2*AMD EPYC 7502 (32 Cores, 128MB Cache, 2.5 GHz) 256 G RAM	32	5290	23	-.23554005E+04
7502队列, 2*AMD EPYC 7502 (32 Cores, 128MB Cache, 2.5 GHz) 256 G RAM	64	4176	22	-.23554005E+04
62v100ib队列，2Intel Xeon Gold 6248 (20 Cores, 27.5MB Cache, 2.50 GHz) 768 GB ~~RAM~~ RAM，8NVIDIA Tesla V100 SXM2 32GB (5120 CUDA Cores 1290MHz, 32GB HBM2 876MHz 4096-bit 900 GB/s, NVLink, PCI-E 3.0 x16)	1CPU 1GPU	3053	23	-.23554005E+04