The Academic Computer Resources in Japan and Their Contributions

2

Downloaded by UNIV OF CALIFORNIA SANTA BARBARA on March 20, 2018 | https://pubs.acs.org Publication Date: November 6, 1981 | doi: 10.1021/bk-1981-0173.ch002

The Academic Computer Resources in Japan and Their Contributions to Theoretical Chemistry KATSUNORI HIJIKATA University of Electro-Communications, Chofu-shi, Tokyo 182 Japan

Resources The recent growth of computer resources in Japan is quite remarkable. Reduction in the cost of LSI has enabled the vendors to offer large CPU memories for low prices, inconceivable a few years ago, resulting in the revolutionary development of computer laboratories i n universities and institutes. There are three vendors of large computers i n Japan, namely Hitachi, Fujitsu and NEC. In Fig.1 the largest current computers of these vendors are compared with the U.S. computers. The numbers are MIPS values, showing that these occupy good positions among non-supercomputers. Fig.2 shows the locations of national universities and institutes organized by an inter-university computer network. The universities listed in the right upper part have computers shown in Fig.1, which are connected by DDX network of NTTPC (Nippon Telegraph and Telephone Public Corporation). The symbols in the parentheses are the vendors, and are followed by numbers showing the size of CPU memory i n MB. These numbers are very uneven, just indicating the system before or after replacement. The four institutes below the map also have largest computers to be incorporated i n the network i n the near future. A number of remote stations around the large computers are not mere RJE's but independent computers of appreciable size. For instance, the University of Electro-Communications has M170, having the speed of 1MIPS, the CPU memory of 4MB and the discs of 2300 MB, which i s connected to the computer of the University of Tokyo through an exclusive telephone line. It i s at the users disposal which to use. The computers of private universities, not shown i n the figure, are great many, some being of considerable size, but none of largest size. Quite a few are remote stations of the large computers of national universities. The new computer system of the University of Tokyo i s really something. It has 8 units of M200H, h loosely coupled pairs, '

0097-6156/81/0173-0039$05.00/0 © 1981 American Chemical Society

Lykos and Shavitt; Supercomputers in Chemistry ACS Symposium Series; American Chemical Society: Washington, DC, 1981.

40

SUPERCOMPUTERS IN CHEMISTRY

MIPS


CRAY 1

CDC 2 0 3 , I L L I A C I V

BURROUGHS BSP, TI-ASC

176,

_CDC

7600

15.k 1

= ,IBM

370-195

13 10-12

10

.

(Hitachi)

FACOM M200

(Fujitsu)

ACOS 900-U (NEC)

4 CDC IBM

6600 3033

IBM

370-168

Figure 1.

.

HITAC M200H

Japanese vs. US computers.


2.

DDX

HIJIKATA

Academic

Computer

Resources

in Japan

41

Hosts


H o k k a i d o U. (H) 26 T o h o k u U.

(N)

k 12

T s u k u b a U.

(F)

Tokyo U.

(H) 61*

Nagoya U.

(F)

16

K y o t o U.

(F)

32

O s a k a U.

(N)

8

K y u s h u U.

(F)

16

!

1

/

1

1

,

1

Numbers show h e s ij z e s o f CPU memory i nt MB.

! '

1

DDX

\ \ \ \

* »

Host / , Remote S t a t i o n 1

1

\

\

t o be c o r p o r a t e d /

//

//Nat. J/ / / '

Figure 2.

L ,

n

/

L a b . H i - E n e r g y P h y s . (H) hO^

'-Tokyo I n s t . T e c h .

(H) 20

Inst. Mol. S c i .

(H) l 6

I n s t . Plasma Phys.

(F) l 6

Computer resources of national universities and institutes.



42


t o t a l memory b e i n g 61+MB, drums o f 120MB, d i s k s o f 36GB, a n d a MSS o f 36GB. 5 c o m m u n i c a t i o n c o n t r o l p r o c e s s e r s a r e c o n n e c t e d b y 229 l i n e s t o t h e remote s t a t i o n s and TSS t e r m i n a l s ( s u p p o s e d l y 2000). W i t h abundant p e r i p h e r a l equipments, i t i s p r o b a b l y t h e l a r g e s t c o m p u t e r c e n t e r i n t h e w o r l d a t t h i s moment. The r e p l a c e m e n t was s t a r t e d i n May and w i l l be f i n i s h e d w i t h i n t h i s year (1980). S i n c e the renewal o f t h e system i s s e t i n the budget almost once i n s i x y e a r s , s t a r t i n g w i t h t h e U n i v e r s i t y o f T o k y o , we may e a s i l y imagine t h e f u t u r e o f t h e n a t i o n a l computer r e s o u r c e s . Contributions to Theoretical

Chemistry

B e f o r e t h e r e p l a c e m e n t , the computer system o f t h e U n i v e r s i t y o f Tokyo was h u n i t s o f H 8 8 0 0 , e a c h h a v i n g t h e s p e e d o f 3MIPS. I n t h i s c o m p u t e r ' s s t a t i s t i c s o f 1 9 7 9 , (April 1979 t h r o u g h M a r c h 1 9 8 0 ) , we c a n f i n d t h e f o l l o w i n g numbers: T o t a l CPU Time No. o f J o b s P r o c e s s e d No. o f U s e r s

32,129,61+6 s e c 881,575 U.811

w h i c h means t h a t t h e l e n g t h o f an a v e r a g e j o b was 36 s e c a n d an average u s e r used t h e machine f o r 1.8 h r s a y e a r . A j o b t a k i n g more t h a n 30 rain and a d a t a s e t l a r g e r t h a n 2MB were n o t a l l o w e d i n any c i r c u m s t a n c e s . The o u t s t a n d i n g t o p u s e r consumed 53 hours. The s i t u a t i o n was n o t s o s e v e r e i n l e s s p o p u l a t e d d i s t r i c t s , s a y H o k k a i d o , where Ohno's g r o u p f i n i s h e d t h e s y s t e m p r o g r a m JAMOL I I a n d t h e c a l c u l a t i o n s o f e x c i t e d s t a t e s o f O2 a n d o f metal-porphines. S t i l l t h e y had t o m a n i p u l a t e magnetic t a p e s a c r o b a t i c a l l y b e c a u s e o f t h e l i m i t e d m a c h i n e - t i m e f o r one j o b . Most o f us h a d e i t h e r t o be s a t i s f i e d w i t h s e m i - e m p i r i c a l -ND0 c a l c u l a t i o n s o r t o come t o t h e U.S. I t i s n o t e x a g g e r a t i o n , t h e r e f o r e , t o s a y t h a t ab i n i t i o c a l c u l a t i o n s w e r e n o t commonly commenced u n t i l l t h e c o m p u t e r c e n t e r o f IMS ( i n s t i t u t e f o r M o l e c u l a r S c i e n c e ) s t a r t e d i n J a n . 1979. I t was a h a r d j o b t o p e r s u a d e t h e p e o p l e ( i n s i d e and o u t s i d e t h e i n s t i t u t e ) o f t h e e x i s t e n c e and t h e s c a l e o f o u r p r o b l e m s , b u t we f i n a l l y made i t . T h e n , w h a t i s t h e r e s u l t o f t h e b l e s s e d one y e a r ? Table I shows t h e m a c h i n e - t i m e r e q u e s t c o l l e c t e d i n M a r c h 1 9 8 0 , the t o t a l a m o u n t i n g t o U356 h o u r s . New p r o j e c t s must be a c c e p t e d i n S e p t e m b e r , and o f c o u r s e t h e s t a f f o f IMS must h o l d t h e i r own machine-time. T h e r e f o r e , the main b u s i n e s s o f t h e a d m i n i s t r a t i o n c o m m i t t e e i s t o make r e t r e n c h m e n t f o r t h e s e r e q u e s t s . The a v e r a g e r e q u e s t 51.2 h r s i s t h r e e t i m e s as l a r g e as 1 3 . 6 h r s i n the l a s t September, ( i n 1979, IMS m a c h i n e was M l 8 0 . The a v e r a g e r e q u e s t 3^ h r s i s c o n v e r t e d t o M200H.) 10 p r o j e c t s a r e o f s o l i d s t a t e s , p a r t l y on b a n d c a l c u l a t i o n s and p a r t l y on


HIJIKATA

Academic

Computer

Resources

in Japan


Table I Machine-Time R e q u e s t s t o t h e Computer o f t h e I n s t i t u t e for Molecular Science (1980) (a) Gross C l a s s i f i c a t i o n hrs

No. o f Projects

Av. h r s

Ab I n i t i o S o l i d State, Surface M o l e c u l a r Dynamics Polymers & P r o t e i n s Others

2508 1+1+0 530 550 328

51 10 1+ 5 15

1+9.2 1+1+.0 132.5 110.0 21.9

Total

U356

85

51.2

hrs

No. o f Projects

( b ) What i n Ab I n i t i o ? Av. h r s

Organic & Bio-chem. o r i e n t e d Simple Molecule P o t e n t i a l Surfaces Complex S a l t s Molecular Force F i e l d s

1030 1+73 660 190 155

15 11 15 6 1+

68.7 1+3.0 UU.O 31.7 38.8

Total

2508

51

1+9.2

( c ) IMS S t a f f ' s M a c h i n - T i m e ( n o t i n c l u d e d i n ( a ) a n d ( b ) ) Ab I n i t i o S o l i d State, Surface Others

1720 500 10

5 2 1

Total

2230

8

31+1+ 250 10 278.8



44


surface states. T h i s g r o u p h a s p o t e n t i a l i t y t o compete w i t h ab i n i t i o c a l c u l a t i o n s , and i n t h e n e a r f u t u r e a b o r d e r l i n e must be s e t up a g a i n s t t h e p r o j e c t s i n a p p r o p r i a t e t o IMS. The p r o j e c t s on m o l e c u l a r d y m a n i c s a r e v e r y f e w , b u t n a t u r a l l y t a k e l o n g e r machine-time. Once p r o v e d f e a s i b l e , h o w e v e r , enormous e x p a n s i o n i s expected i n t h i s f i e l d . P o l y m e r s and P r o t e i n s mean s i m u l a t i o n s f o r f o l d i n g and b r i d g i n g , a l s o t a k i n g l o n g t i m e . "Others" a r e s u p p l e m e n t a r y means o f e x p e r i m e n t , s u c h as t o draw e l e c t r o n d e n s i t y diagrams i n X-ray s p e c t r o s c o p y . Among t h e ab i n i t i o c a l c u l a t i o n s , many a r e o r i e n t e d t o l a r g e m o l e c u l e s and p o t e n t i a l s u r f a c e s i n r e a c t i o n s . There are a l m o s t no work on d i a t o m i c m o l e c u l e s and v e r y few a r e principle-oriented. As a w h o l e t h e p r o j e c t s o f t h i s i n s t i t u t e seem t o be a l o n g t h e IMS's g u i d e - l i n e s , " M o l e c u l a r D e s i g n i n g o f C h e m i c a l l y I n t e r e s t i n g M a t e r i a l s " and "Energy T r a n s f o r m a t i o n b y Molecular Interaction". These c a l c u l a t i o n s a r e m o s t l y b y means o f m o d i f i e d G a u s s i a n TO, and JAMOL I I , I I I and COMICAL 2 developed by Hokkaido group. Some members o f t h e a t o m i c c o l l i s i o n r e s e a r c h g r o u p a r e u s i n g IMS c o m p u t e r , b u t t h e m a j o r i t y o f t h i s g r o u p a r e t h e customer o f t h e computer o f t h e I n s t i t u t e o f P l a s m a P h y s i c s . The d a t a b a s e a c t i v i t y o f t h i s i n s t i t u t e i s v e r y a p p r e c i a b l e and l a r g e c a l c u l a t i o n s are planned h e r e . A few p e o p l e a r e w o r k i n g on H y l l e r a a s t y p e and JamesCoolidge type wavefunctions o f many-electron systems. Their p r e s e n t c a l c u l a t i o n s are p r e p a r a t o r y , but w i l l expand enormously i n t h e p r o d u c t i o n s t e p s . We s h o u l d n o t f o r g e t t h a t t h e s e c a l c u l a t i o n s a r e most i m p o r t a n t f r o m t h e b a s i c p o i n t o f v i e w . P r o s p e c t s and

Problems

I n t h e new c o m p u t e r s y s t e m o f t h e U n i v e r s i t y o f T o k y o , t h e 8 c e n t r a l p r o c e s s e r s are d i v i d e d : 2 f o r s u p e r v i s i o n , 2 f o r TSS, 2 f o r b a t c h - j o b s and 2 f o r l a r g e - s c a l e c o m p u t a t i o n s . Thus f o r t h e f i r s t t i m e t h e l a r g e c o m p u t e r o f a u n i v e r s i t y i s open t o o u r field. The u n i v e r s i t y has o r d e r e d t h e v e n d o r t o r e p l a c e b y 1983 t h e l a s t 2 b y a s u p e r c o m p u t e r and s t a r t e d t o d i s c u s s on t h e processer d e s i r a b l e f o r the expected l a r g e computations. I f the o t h e r u n i v e r s i t i e s f o l l o w t h i s way, t h e y w i l l s h a r e a f a i r amount o f t h e c o m p u t a t i o n s now c o n c e n t r a t e d t o IMS. Of c o u r s e IMS i t s e l f must t a k e h o l d o f a s u p e r c o m p u t e r as s o o n as possible. A t i g h t c o o p e r a t i o n , t h e r e f o r e , has been e s t a b l i s h e d b e t w e e n IMS s t a f f and t h e s u p e r c o m p u t e r g r o u p o f H i t a c h i L t d . M200H h a s an i n t e g r a t e d a r r a y p r o c e s s e r ( l A P ) . Through t h e benchmark t e s t i n IMS, h o w e v e r , we f o u n d o u t t h a t a t b e s t o n l y 30$ o f o u r p r o g r a m was v e c t o r i z e d , g a i n i n g l e s s t h a n 20% o f t h e t o t a l machine t i m e . I t i s q u i t e n a t u r a l , t h e r e f o r e , t h i s a r r a y p r o c e s s e r i s out o f p r e s e n t u s e r s concern. Since t h e v e n d o r s a r e most s e r i o u s l y p e r s u i n g v e c t r o z a t i o n , h o w e v e r , e x c e l l e n t p r o d u c t s w i l l be o f f e r e d v e r y s o o n . 1


2.

HIJIKATA

Academic

Computer

Resources

in Japan

45


C o n s e q u e n t l y , we must h a v e o u r p a c k a g e p r o g r a m s p r e p a r e d for vectorization. I s t h i s a l a i s s e z - f a i r e "business o f u s e r s ? Or i s t h i s t o b e done b y v e n d o r s ? I t i s a waste o f time f o r s e v e r a l u s e r s t o r e v i s e t h e programs i n d e p e n d e n t l y . Our v e n d o r s , o n t h e o t h e r h a n d , have n e v e r t o u c h e d w i t h a p p l i c a t i o n p r o g r a m s . The m a i n t e n a n c e a n d d i s s e m i n a t i o n o f t h e p r o g r a m s has b e e n u n s o l v e d p r o b l e m i n J a p a n a n d i s t o b e p o i n t e d o u t again i nt h i s occasion. Our i n t e r - u n i v e r s i t y n e t w o r k was p l a n n e d o r i g i n a l l y f o r a c a d e m i c i n f o r m a t i o n e x c h a n g e , a n d i s f u n c t i o n i n g as t h e medium o f i n f o r m a t i o n r e t r i e v a l a n d a number o f d a t a b a s e s . The o t h e r i m p o r t a n t f u n c t i o n o f t h e n e t w o r k i s t h e medium f o r common u s e o f t h e r e s o u r c e s . From t h e a d m i n i s t r a t i v e p o i n t o f v i e w , i t i s a c o m p l i c a t e d p r o b l e m how t o c h a r g e t h e u s e r s m a c h i n e t i m e r a t e and n e t w o r k f e e . I n t h e U n i v e r s i t y o f T o k y o t h e r a t e i s 7 y e n per second and t h e o t h e r u n i v e r s i t i e s normalizes t h e i r r a t e s t o e q u a l i z e t h e c o s t - p e r f o r m a c e s , w h i l e IMS a n d o t h e r i n s t i t u t e s do n o t c h a r g e a t a l l . We s h a l l h a v e t h e chaos when t h e y j o i n t h e n e t w o r k . F u r t h e r m o r e , i f t h e a v e r a g e p r o j e c t o f IM3 i s p r o c e s s e d b y a u n i v e r s i t y machine, t h e charge w i l l exceed t h e amount a l l o w e d f o r a n o r m a l u n i v e r s i t y e m p l o y e e . We must e i t h e r reduce t h e r a t e o r t o request t h e i n c r e a s e o f r e s e a r c h funds. The p r o b l e m i s n o t l i m i t e d t o m o l e c u l a r s c i e n c e , b u t i n common w i t h o t h e r f i e l d s , s u c h as h y d r o d y n a m i c s , s t r u c t u r a l m e c h a n i c s , n u c l e a r p h y s i c s , g e o p h y s i c s , e t c . P o l i c i e s must b e e s t a b l i s h e d b e f o r e t h e c o m p l e t e d n e t w o r k f a c i l i t a t e s t h e common use o f n a t i o n a l c o m p u t e r r e s o u r c e s . Thus we n e e d a n a t i o n a l o r g a n i z a t i o n t o manage t h e f o l l o w i n g a f f a i r s : 1) S e l e c t i o n and i n t e g r a t i o n o f p r o j e c t s i n accordance w i t h s o c i a l and academic i m p o r t a n c e , 2) F i n a n c i a l s u p p o r t f o r t h e p r o j e c t s a n d t h e management o f computer n e t w o r k , 3) Development and maintenance o f t h e system programs f o r l a r g e computations, and h) P u b l i c a t i o n o f t h e r e s u l t s i n commonly a p p r e c i a b l e f o r m . Ihe o r g a n i z a t i o n may w e l l b e a p a r t o f N a t i o n a l I n f o r m a t i o n Center f o r S c i e n c e and Technology which has been contemplated b y t h e Government f o r t h e s e y e a r s . A c k n o w l e dgements The a u t h o r c o l l e c t e d t h e i n f o r m a t i o n s f r o m t h e Computer C e n t e r s o f t h e U n i v e r s i t y o f Tokyo a n d o f t h e I n s t i t u t e f o r M o l e c u l a r S c i e n c e where h e i s a member o f t h e A d m i n i s t r a t i o n C o m m i t t e e s . He i s g l a d t o a c k n o w l e d g e h i s i n d e b t e d n e s s t o t h e s e institutes. He a l s o e x p r e s s e s h i s t h a n k s t o P r o f . P e t e r L y k o s and P r o f . I s a i a h S h a v i t t f o r t h e i r i n v i t a t i o n t o t h e Symposium, and t o t h e M i n i s t r y o f E d u c a t i o n , S c i e n c e a n d C u l t u r e f o r t h e t r a v e l grant. RECEIVED March 18,

1981.


The Academic Computer Resources in Japan and Their Contributions

Recommend Documents