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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，2*Intel Xeon Gold 6248 (20 Cores, 27.5MB Cache, 2.50 GHz) 768 GB RAM 8*NVIDIA 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
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