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Re: Trying to run firefly on 550TiNvidia GPU

Alex Granovsky
gran@classic.chem.msu.su


Dear Eduardo,

sorry at present Firefly supports CUDA only for MP4(full) computations.
Currently there are no plans to extend support of CUDA to other types of calculations.

Regarding CUDA-specific development, our position is summarized here:

http://classic.chem.msu.su/cgi-bin/ceilidh.exe/gran/gamess/forum/?C35e9ea909bHW-7840-1017+00.htm

Kind regards,
Alex Granovsky




On Thu Aug 16 '12 10:36pm, Eduardo Lemos de Sa wrote
----------------------------------------------------
>Dear Firefly Developers and users

>Thank you for provide us firefly and the opportunity to solve problems with using it.

>My first goal with firefly is explore its computational capacity to run under GPUs (I have a Nvidea GTX550Ti for this). But, I am sorry to say, I do not have a deeper experience with windows (I am running firefly under a Winserver2008, after follow Alex´s comments in recent past at ccl.net). So, I downloaded it (7 and 8 versions) recently and got to perform some built in tests (exam01 and others) without much problems. But now, I tried to run firefly in my GPU:

>1) I installed cuda (nvidia gpu computing toolkit) into d:\program files
>2) I installed nvidia corparation driver (I guess, it is) into c:\program files
>3) I installed (in true, unpacked) firefly into d:\program files (firefly7 and firefly8 folders)
>4) I write a input (macaroca.inp) bellow:
>!   File created by the GAMESS Input Deck Generator Plugin for Avogadro
> $BASIS GBASIS=N311 NGAUSS=6 NDFUNC=1 NPFUNC=1 DIFFSP=.TRUE. DIFFS=.TRUE. $END
> $CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE DFTTYP=B3LYP $END
> $SYSTEM MWORDS=3 $END
> $GUESS PRTMO=.TRUE. $END
> $SCF DIRSCF=.TRUE. $END
> $STATPT OPTTOL=0.0001 NSTEP=32 NPRT=1 $END
> $smp csmtx=1 cuda=.t. tpool=64 $end                                            
> $cuda cuflgs=1 events=1 nocpu=1 $end                                          
> $cuda cumask=1 cuaff=5  $end  

> $DATA
>Macaroca
>C1
>C     6.0    -7.38450   -10.17080    -9.80450
>C     6.0    -5.79500   -10.17080    -9.80450
>C     6.0    -7.94740    -8.73900    -9.80450
>C     6.0    -7.96640   -10.98730    -8.59220
>C     6.0    -7.85670   -10.83530   -11.12410
>C     6.0    -5.29340   -11.63440    -9.91420
>C     6.0    -5.13130    -9.59050    -8.52270
>C     6.0    -5.25690    -9.39800   -11.02750
>H     1.0    -9.03790    -8.74560    -9.70940
>H     1.0    -7.70170    -8.21000   -10.73080
>H     1.0    -7.54590    -8.14220    -8.97230
>C     6.0    -8.01280   -10.20720    -7.26970
>H     1.0    -7.29010   -11.87110    -8.44270
>C     6.0    -9.38070   -11.53350    -8.85590
>H     1.0    -7.33380   -10.41620   -11.99240
>H     1.0    -8.92550   -10.67360   -11.29430
>H     1.0    -7.67920   -11.91450   -11.12420
>H     1.0    -5.70930   -12.25710    -9.11170
>H     1.0    -4.20280   -11.69100    -9.85090
>H     1.0    -5.57950   -12.09110   -10.86620
>H     1.0    -4.07320    -9.92490    -8.50050
>H     1.0    -5.60050   -10.05300    -7.62710
>C     6.0    -5.14640    -8.07350    -8.36080
>H     1.0    -4.16300    -9.41130   -11.05050
>H     1.0    -5.57390    -8.35050   -11.01420
>H     1.0    -5.61190    -9.83450   -11.96850
>H     1.0    -7.02700    -9.80050    -7.00150
>H     1.0    -8.33040   -10.85490    -6.44580
>H     1.0    -8.71550    -9.36950    -7.31340
>H     1.0   -10.06630   -10.74010    -9.17060
>H     1.0    -9.80130   -11.98630    -7.95110
>H     1.0    -9.38520   -12.30820    -9.62840
>H     1.0    -4.69330    -7.77840    -7.40820
>H     1.0    -6.17370    -7.67560    -8.37740
>H     1.0    -4.58820    -7.57160    -9.15850
> $END

>where lines begining with $smp and $cuda were obtanined from this forum.

>However, when I run (does not matter if with firefly7 or firefly8) I got some messages complaining about cublas.dll is missing. So, I could find cublas.lib into
>D:\Program Files\NVIDIA GPU Computing Toolkit\CUDA\v4.2\lib\x64
>thus, I copied them to firefly folder and renamed them from *.lib to *.dll. But now, I got:

>d:\Program Files\firefly\cublas.dll is either or not designed to run on windows or it contains an error

>Please, could you suggest me or point a link suggesting how to solve this problem?

>Thank you in advance

>Yours

>Eduardo
>


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