No subject
Sat Mar 10 00:13:52 CET 2007
done with different geometries and therefore the
energies cannot be the same.
Juerg
----------------------------------------------------------
Juerg Hutter Phone : ++41 1 635 4491
Physical Chemistry Institute FAX : ++41 1 635 6838
University of Zurich E-mail: hutter at pci.unizh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
----------------------------------------------------------
On Fri, 7 Feb 2003, Alessandro Contini wrote:
> Hi,
> I compiled both CPMD 3.5 and 3.7 with options IFC and IFC-MPI on a Dual ATHLON
> MP 1800+ workstation running Linux. I run some test jobs and I compared
> results with those obtained with a CPMD 3.5 executable compiled with pgf.
> Here I report a summary of the logs:
> 3.5 IFC
> ------------------------------------------------------------------------------------
> (K+E1+L+N+X) TOTAL ENERGY = -16.62003067 A.U.
> (K) KINETIC ENERGY = 11.83136464 A.U.
> (E1=A-S+R) ELECTROSTATIC ENERGY = -11.60976118 A.U.
> (S) ESELF = 12.63317171 A.U.
> (R) ESR = 0.75871391 A.U.
> (L) LOCAL PSEUDOPOTENTIAL ENERGY = -14.28070608 A.U.
> (N) N-L PSEUDOPOTENTIAL ENERGY = 1.41910406 A.U.
> (X) EXCHANGE-CORRELATION ENERGY = -3.98003211 A.U.
> GRADIENT CORRECTION ENERGY = -0.13742377 A.U.
>
> -----------------------------------------------------------------------------------
> TOTAL TIME 522.71 526.67
> ****************************************************************
>
> CPU TIME : 0 HOURS 8 MINUTES 47.29 SECONDS
> ELAPSED TIME : 0 HOURS 8 MINUTES 51.66 SECONDS
> -------------------------------------------------------------------------------
>
> 3.5 IFC-MPI
> -----------------------------------------------------------------------------
> (K+E1+L+N+X) TOTAL ENERGY = -16.62001424 A.U.
> (K) KINETIC ENERGY = 11.83136938 A.U.
> (E1=A-S+R) ELECTROSTATIC ENERGY = -11.60975504 A.U.
> (S) ESELF = 12.63317221 A.U.
> (R) ESR = 0.75872076 A.U.
> (L) LOCAL PSEUDOPOTENTIAL ENERGY = -14.28070114 A.U.
> (N) N-L PSEUDOPOTENTIAL ENERGY = 1.41910664 A.U.
> (X) EXCHANGE-CORRELATION ENERGY = -3.98003409 A.U.
> GRADIENT CORRECTION ENERGY = -0.13742382 A.U.
> ----------------------------------------------------------------
> TOTAL TIME 526.20 527.14
> ****************************************************************
>
> CPU TIME : 0 HOURS 8 MINUTES 50.67 SECONDS
> ELAPSED TIME : 0 HOURS 8 MINUTES 52.16 SECONDS
> -----------------------------------------------------------------------------------
>
> 3.5 PGF-MPI
> -----------------------------------------------------------------------------
> (K+E+L+N+X) TOTAL ENERGY = -16.59797708 A.U.
> (K) KINETIC ENERGY = 11.83027741 A.U.
> (E=A-S+R) ELECTROSTATIC ENERGY = -11.58823544 A.U.
> (S) ESELF = 12.63317171 A.U.
> (R) ESR = 0.75831421 A.U.
> (L) LOCAL PSEUDOPOTENTIAL ENERGY = -14.27972295 A.U.
> (N) N-L PSEUDOPOTENTIAL ENERGY = 1.41962562 A.U.
> (X) EXCHANGE-CORRELATION ENERGY = -3.97992171 A.U.
> GRADIENT CORRECTION ENERGY = -0.13742161 A.U.
> ----------------------------------------------------------------
> TOTAL TIME 1017.07 1017.88
> ****************************************************************
>
> CPU TIME : 0 HOURS 17 MINUTES 7.97 SECONDS
> ELAPSED TIME : 0 HOURS 17 MINUTES 9.45 SECONDS
> -------------------------------------------------------------------------------
>
> 3.7 IFC
> --------------------------------------------------------------------------------------
> (K+E1+L+N+X) TOTAL ENERGY = -16.62001419 A.U.
> (K) KINETIC ENERGY = 11.83134416 A.U.
> (E1=A-S+R) ELECTROSTATIC ENERGY = -11.60978788 A.U.
> (S) ESELF = 12.63317221 A.U.
> (R) ESR = 0.75868794 A.U.
> (L) LOCAL PSEUDOPOTENTIAL ENERGY = -14.28064257 A.U.
> (N) N-L PSEUDOPOTENTIAL ENERGY = 1.41909650 A.U.
> (X) EXCHANGE-CORRELATION ENERGY = -3.98002440 A.U.
> GRADIENT CORRECTION ENERGY = -0.13742357 A.U.
> ----------------------------------------------------------------
> TOTAL TIME 425.18 425.62
> ****************************************************************
>
> CPU TIME : 0 HOURS 7 MINUTES 8.85 SECONDS
> ELAPSED TIME : 0 HOURS 7 MINUTES 10.51 SECONDS
> --------------------------------------------------------------------------------------
>
> 3.7 IFC-MPI
> ------------------------------------------------------------------------------------
> (K+E1+L+N+X) TOTAL ENERGY = -16.62001414 A.U.
> (K) KINETIC ENERGY = 11.83132159 A.U.
> (E1=A-S+R) ELECTROSTATIC ENERGY = -11.60981854 A.U.
> (S) ESELF = 12.63317221 A.U.
> (R) ESR = 0.75865709 A.U.
> (L) LOCAL PSEUDOPOTENTIAL ENERGY = -14.28058847 A.U.
> (N) N-L PSEUDOPOTENTIAL ENERGY = 1.41908670 A.U.
> (X) EXCHANGE-CORRELATION ENERGY = -3.98001543 A.U.
> GRADIENT CORRECTION ENERGY = -0.13742335 A.U.
> ----------------------------------------------------------------
> TOTAL TIME 523.03 523.95
> ****************************************************************
>
> CPU TIME : 0 HOURS 8 MINUTES 47.40 SECONDS
> ELAPSED TIME : 0 HOURS 8 MINUTES 48.92 SECONDS
> ------------------------------------------------------------------------------
>
>
> Those benchmarks run all on a single processor.
> The problem is that energy results show pretty marked differences, in
> particular between the PGF executable and IFC executables.
> IFC executables have been compiled with ifc 6.0, and the same for lapack,
> atlas and mpich-1.2.5.
> Are those results normal? does anybody has a test suit for the code?
>
> Any help would be really appreciated
>
> Alessandro Contini
>
> --
> Dott. Alessandro Contini
> Istituto di Chimica Organica "Alessandro Marchesini"
> Facoltà di Farmacia Università degli Studi di Milano
> Via Venezian, 21 20133 Milano
> Tel. +390250314480 Fax +390250314476
> http://users.unimi.it/istchimorg/pagconthtm.htm
>
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