An Early Computer ENIAC 1947 US Army 27

An Early Computer ENIAC, 1947 US Army 27 ton 63 m 2 5 k. Hz ~400 FLOPs 150 k. W

Computers in Early Space Programs IBM 7090 1960 Transistor Based ~100 K FLOPs 50000 transistors

Cray-2 Computer 1985 Cray-2 250 MHz 1. 9 GFLOP 256 MW 1. 5 m X 2. 0 m

PC Evolution Year CPU Clock Memory HD 1986 IBM XT 4. 77 MHz 640 KB 20 MB 1988 IBM AT 12 MHz 2 MB 40 MB 1989 80386 16 MHz 4 MB 80 MB 1991 80486 33 MHz 8 MB 80 MB 1997 Pentium 100 MHz 64 MB 20 GB

PC Evolution Year CPU Clock Memory HD 1998 Pentium II 400 MHz 512 MB 80 GB 2000 Pentium III 733 MHz 1 GB 120 GB 2002 Pentium 4 2. 4 GHz 2 GB 2006 Core 2 Quad 2. 8 GHz 8 GB 500 GB 2009 i 7 -920 3. 8 GHz 12 GB 1 TB 2015 i 7 -5820 K 3. 6 GHz 64 GB 3 TB 2018 i 7 -8700 K 4. 5 GHz 128 GB 8 TB

5 nm 7 nm 14 nm 22 nm 32 nm 45 nm 250 nm (Pentium) "Moore's law" is the observation that the number of transistors in a dense integrated circuit has doubled approximately every two years.

FLOPS floating point operations per second (double precision) Intel 8088/8087: 1 M G = 109; T = 1012; P = 1015 Cray 2: 2 G Core i 7 8700 K： 32 G IBM Summit 9216 POWER 9 22 -core CPUs 27, 648 Nvidia Tesla V 100 GPUs $100 millions From TOP 500 (June 2018): 1. Summit, IBM DOE/SC/Oak Ridge National Laboratory 122 Peta 2, 282, 544 cores 2. Sunway Taihu. Light -神威·太湖之光 93 Peta 10, 649, 600 cores 3. Sierra - IBM DOE/NNSA/LLNL 71 Peta 1, 572, 480 cores 4. NUDT Tianhe-2 A 天河二號 61 Peta 4, 981, 760 cores 148. Taiwania - PRIMERGY 1. 33 Peta 27, 200 cores

中國國家超級計算無錫中心 US$ 100, 000 Sunway Taihu. Light 10, 649, 600 cores 33. 9 Pflops $232 millions Processors : Sunway SW 26010 260 C 1. 45 GHz 260 -core, 64 -bit RISC chip that exceeds 3 teraflops Main Memory 1, 310, 720 GB

中國國家超級計算廣州中心 Tianhe-2 16, 000 compute nodes (3, 120, 000 cores) 33. 9 PFlops Processors (per node) Two Intel Xeon E 5, 12 cores, 2. 2 GHz Three Intel Phi, 57 cores, 1. 1 GHz Main Memory (per node) 88 GB (compute nodes) US$ 100, 000

System Architecture. NCHC 新 Peta 級主機 Taiwania Intel Omni-Path (100 Gb/s) for both Comm/IO Internet GPU CPU Island Big. Mem 6 TB Thin node 192 GB 502 nodes Fat node 384 GB 128 nodes Storage Island Utility Island 2. 2 PB NCHC TC Gateway 250 TB 10 G Eth 1 PB 630 nodes 25, 200 cores 1051 TF 40 Gb/s 1 nodes 20 nodes 64 nodes 80 cores 256 GPUs 6 TB Mem. 684 TF Top 500 June 2018 3 TF Rmax： 1325 TF 排名 148 2018. 5 開放服務 Shared Ethernet LAN for control and mgmt NCHC tiered storage 11

Programs for Quantum Chemical Calculation • Gaussian 80, 86, 88, 90, 92, 94, 98, 03, 09, 16 • Molpro • Gamess • ACESII • Q-Chem (Spartan) • ADF • Turbomol • NWChem • CASTEP • VASP

Methods for Quantum Chemical Calculation • Density Functional Theory LSDA GGA Hybrid GGA Double-Hybrid-Meta GGA BLYP, B 3 LYP, B 98, MPW 1 PW 91, M 06 -2 X, BMK, DSD-BLYP • Ab Initio Theory (Latin, “from the beginning”) HF MP 2 QCISD(T), CCSD(T), BD(T) Gaussian-n, CBS, Wn CIS TD-DFT EOM-CCSD, CCn CASSCF CASPT 2 MRCI-PT 2 • Semiempirical ZINDO, CNDO, INDO/S, MNDO, AM 1, PM 3, PM 6

Gaussian 軟體簡介 • 由 John Pople 研究團隊 (Carnegie-Mellon University)自 1970 年以來持續發展的一套多功能量子化學計算軟體. • 使用 Gaussian-type atomic orbitals 取代 Slater-type orbitals，因此命名為 Gaussian • 原本可由 Quantum Chemistry Program Exchange (Gaussian 80, QCPE)取得，1987 年後成立 Gaussian Inc. • John Pople (1925 -2004) 於 1998 與 Walter Kohn 共同獲 得諾貝爾化學獎。 • Gaussian 為目前世界上功能最齊全，使用最廣的量子化 學計算軟體，最新版本為 Gaussian 16, Rev. A 03

Programs for Molecular Modeling • Gaussian • Molpro • Gamess • Spartan (Q-Chem) • ADF • CASTEP • VASP

Methods for Molecular Modeling • Force Field Methods (Functional form + Parameter Sets Properties) Amber, Charmm, MMFF, Sybyl, MM 2 • Density Functional Theory (Density Properties) BLYP, B 3 LYP, B 98, MPW 1 PW 91, M 06 -2 X, BMK, DSD-BLYP • Ab Initio Theory (Latin, “from the beginning”) (Wavefunction Properties) HF MP 2 QCISD(T), CCSD(T), BD(T) CIS TD-DFT EOM-CCSD, CCn CASSCF CASPT 2 MRCI-PT 2 • Semiempirical (Wavefunction and parameter set Properties) ZINDO, CNDO, INDO/S, MNDO, AM 1, PM 3, PM 6