[CPMD-list] Diffrent energy results
Alessandro Contini
alessandro.contini at unimi.it
Fri Feb 7 09:17:14 CET 2003
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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