SLIDE 4 ;%2$e0\& I"P&6./>*H&
%'8(&=8&6*/*HH"H&.8& >F"&;/=J&'(=89& ;%2$e0\& 5'H7>F/"*J=89& )*6*P=H=>?& & 0'//"8>H?&-./& "j)="8)?&/'8(&.8& Y&6/.)"((./(& & 0%:e$]0:&
6*/*HH"H&Z.P& ('P5=((=.8&
GROMACS in parallel&
- eJJ=7.8*H&k41&/"a'=/"5"8>&>.&/"a'"(>&*&J"l8"J&8'5P"/&.-&
)./"(&.8&>F"&(*5"&8.J"L&
– 0V3#'5P"/&m&Yn& – \$V;/*8'H*/=>?&m&Yn&
- #'5P"/(&.-&*N*=H*PH"&/"(.'/)"(&J/.6(&-./&5./"&>F*8&X&)./"(c&
!" #" $!" $#" %!" %#" &!" &#" '!" $" %" '" (" )" $!" $%" $(" %'" ')" B& SBBB& CBBBB& CSBBB& ABBBB& ASBBB& C& A& T& Y& X& CB& CA& CY& AT& TX&
- )./"(&/"a'"(>"J&
- )./"(&/"a'"(>"J&
- 0:(&*N*=H*PH"&
- )./"(&*N*=H*PH"&
;%2$e0\&=8&>F"&01234(d& & 0*8&>F"&01234&=8-/*(>/')>'/"& 6/.N=J"&CYD&AT&./&5./"&)./"(& K$(d&
\.5"&.-&.'/&("/N=)"(&.8&>F"&)H.'Jd &
- !"&*/"&/'88=89&("N"/*H&I"P&6./>*H(&>F*>&*/"&)/')=*H&
- ./&!"#$%&.6"/*7.8L&
– GF"&K%0&6./>*H&+IIIMI"85/M"',&&+N=/>'*H&5*)F=8"&'8J"/& p:#,& – 2'/&*66H=)*7.8&6./>*H(&+F*JJ.)qM()="8)"M''M8H`"85/`MMMM,& & – e8J&>F"&3<&I=>F&/.P.>&-./&9/=J&('P5=((=.8&+*H(.&K$&'8J"/& p:#,&
- 0.'HJ&>F"&01234&6/.N=J"&*&P*)q'6&(.H'7.8&>.&
"8('/"&(5..>F&.6"/*7.8&=8&)*("&.-&H.)*H&F*/JI*/"& ./&8">I./q&6/.PH"5(d&
& 3>/")F>&38=N"/(=>?D&h=ZN.">&0"8>"/&-./&h=.5.H")'H*/&%"("*/)FD& k.F*88&!.H-9*89&;.">F"&38=N"/(=>r>&@/*8q-'/>&*M$MD&0"8>"/&-./&h=.5.H")'H*/&$*98"7)&%"(.8*8)"&4:& 38=N"/(=>?&.-&@H./"8)"D&$*98"7)&%"(.8*8)"&0"8>"/D&<G& <(7>'>.&#*s=.8*H"&J=&@=(=)*&#')H"*/"&D&V*J.N*D&<G& %*P.'J&38=N"/(=>?D&#=Z5"9"8D& 38=N"/(=>?&.-&0*5P/=J9"&3t& :'/.6"*8&$.H")'H*/&h=.H.9?&1*P./*>./?D&u*5P'/9D&4:& \6/.8q&#$%&0.8('H>*8)?D&1G& &
GF"&6*/>8"/(& GF"&>"*5&
e)q8.IH"J95"8>( &
*+,-./01,"234343"56/78/" */01,."98.:;,<" */=6/86">6?.=6" */@1.A"5.A.18." B;18?=6C;,"D:;E8=F" G18:"H18FF8,16" 98I?"7./"0,1"D:;6=" J.1.+0"D:;K.+L," J,/018M">3"*3"46/M,1" N7./6"5,1O/8" 46;./"7./"0,1"PK./" Q@:86"H,1,++." 2.1:"7./"R8IM" 2.1:6"S,1+.=6" 28M.,+"T1,++,=" 281:6"2.FF@:.=6" U@/6"Q6@1,816VH,11,81." W,=,1"9X/=,1=" >6+Y"56,+,/?" DI6,10"43"0,"S18,?" D=,Y./6"R.+"W1." T61?=,/"J,11E.//" T?I,1M"*3"Z.??,/..1" S8:=61"4.1.78/," Z8E"H3"S1./M,/"