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Regarding FIREFLY-8.1.0 running speeds on Cluster with IntelMPI

Siddheshwar Chopra
sidhusai@gmail.com

Dear Alex and Firefly users,
I am working with Intel MPI version of Firefly-8.1.0 on a cluster. I have run say a OPT+HESSIAN job of around 45 atoms of Silicon on my laptop (with i3, 2.2GHz,2GB DDR3 RAM) and also on a cluster (with 2 nodes and ppn=16 (max support),64GB RAM).
The program ends in around 7 days on my laptop, but the cluster also takes more than 3 days for the same. The commands in the i/p file are:

$SYSTEM MEMORY=34459319 aoints=dist TIMLIM=5295600 KDIAG=0 $END
$CONTRL INTTYP=HONDO ICUT=11 ITOL=30 RUNTYP=OPTIMIZE SCFTYP=RHF $END
$CONTRL DFTTYP=B3LYP COORD=UNIQUE NZVAR=114 $END
$CONTRL MAXIT=10000 MOLPLT=.t. PLTORB=.t. $END
$BASIS GBASIS=N31 NGAUSS=6 $END
$STATPT opttol=10E-8 NSTEP=200 Method=GDIIS HSSEND=.TRUE. $END
$SMP CALL64=.t. HTTFIX=.f. $END
$p2p p2p=.t. mxbuf=2048 dlb=.t. $END
$SCF dirscf=.t. fdiff= .f. diis=.t. $END  
$DFT HFX(1)=0.15 LMAX=41 NRAD=99 $end
$ZMAT DLC=.t. AUTO=.t. $END
$SCF NCONV=8 $END

Could anyone help me out in explaining what wrong is being done or how to optimize the program speeds on cluster? It has become very essential to understand this issue to progress further.

Regards,

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