Firefly and PC GAMESS-related discussion club

Learn how to ask questions correctly

Paride Papadia
paride.papadia@unisalento.it

On Fri Dec 4 '09 10:36am, Alex Granovsky wrote
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>Hi,

>How much memory is installed on your system?

>The error message is clear enough - 20000000 WORDS OF MEMORY UNAVAILABLE.

>What is going on is that each of 8 instances of parallel
>Firefly process is trying to allocate 20 MW of virtual memory -
>note this is replicated memory i.e. per process' instance -
>and some of processes fails to get the required amount of memory
>from OS... and thus the entire parallel run crashes.

>When you run on four cores the aggregate memory requirements
>are two times smaller... and the run succeeds...

>Note, the correct syntax is:

>pcgamess -ncores 4 -v -f -b MYBASIS -i acacdmso.inp -o acacdmso.out .\wk1 .\wk2 .\wk3 .\wk4 .\wk5 .\wk6 .\wk7 .\wk8 -np 8
>
>
>i.e. the MPI arguments (-np 8) should be the last one.

>Next, you do not need "-nthreads 4" option - actually in your case
>you could use "-nthreads 1" but this is not necessary as the CPU
>information is correct. The -nthreads options specifies number of
>logical processors per each core and thus should only be used for
>HTT (hyperthreading technology) enabled processors e.g. most of
>Pentium 4 and now Core i7/Xeons 5500/3500 - and only if Firefly
>fails to detect HTT correctly e.g. when running in virtualized
>environment.

>And the same is correct for

>> $SMP HTTNP=4 HTTPAR=.T. $END

>group - actually you do not need it at all...

>regards,
>Alex Granovsky

>On Tue Dec 1 '09 4:02pm, Paride Papadia wrote
>---------------------------------------------
>>Hello,
>>this is the command line:
>>pcgamess -v -f -b MYBASIS -i acacdmso.inp -o acacdmso.out .\wk1 .\wk2 .\wk3 .\wk4 .\wk5 .\wk6 .\wk7 .\wk8 -np 8 -ncores 4 -nthreads 4
>>the input file without the data:
>> $SYSTEM MEMORY=214748320 $END
>>!$CONTRL RUNTYP=ENERGY SCFTYP=RHF COORD=CART  $END
>> $CONTRL RUNTYP=OPTIMIZE MAXIT=400 DFTTYP=B3LYP1 ECP=READ $END
>> $CONTRL MOLPLT=.TRUE. PLTORB=.TRUE. $END
>> $SYSTEM TIMLIM=100000 MWORDS=20 $END
>> $BASIS EXTFIL=.true. GBASIS=MYBASIS $END
>> $scf dirscf=.t. DIIS=.T. SOSCF=.F. FDIFF=.FALSE. $end
>> $STATP NSTEP=300 $END
>> $SMP HTTNP=4 HTTPAR=.T. $END
>> $P2P P2P=.T. XDLB=.T. MXBUF=2048 $END
>> $ECP
>>O-ECP NONE
>>C-ECP NONE
>>  PT-ECP GEN     60     4........

>>while attached you will find the output file.
>>Thanks,
>>Paride
>>
>>
>>
>>On Fri Nov 27 '09 2:18am, Alex Granovsky wrote
>>----------------------------------------------
>>>Hi,

>>>>2. When I launch PCGAMESS with -np >4, I get an output file that is truncated  during the reading of the input file. I am unable to get any error message. Should I activate some debugging options?
>>>>Best regards,
>>>>Paride

>>>Yes you can activate partial debugging - just add -v option to your command line.

>>>It would be also helpful to look onto your input and (incomplete) output files.

>>>regards,
>>>Alex Granovsky