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Re: Trying to run firefly on 550TiNvidia GPU

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
>

Fri Aug 17 '12 9:22pm

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