[CPMD-list] PC-PGI-MPI and testresults
Juerg Hutter
hutter at pci.unizh.ch
Mon Mar 3 19:38:37 CET 2003
Hi
have a look at this mail
http://www.cpmd.org/pipermail/cpmd-list/2003-February/000693.html
If you still get different results for serial and parallel
jobs there might be a problem with your system (hardware
or software) or you found a new CPMD bug.
greetings
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, 28 Feb 2003, Veronique Van Speybroeck wrote:
>
>
> Dear all,
>
> thanks first for all your help, I now succeeded in compiling the code to
> construct a parallel version and also the Vanderbilt pseudopotentials
> are properly read in.
>
> Now I have done some simple test runs on one Carbon atom both with
> Vanderbilt and Martin Trouiller pseudopotentials and with different
> compilations of the code. The results for the energy are given at the
> bottom of this email message. It seems that I get slightly different
> energy results depending on the flags I use in the makefile (which I can
> understand since, other libraries are used), the number of processors a
> parallel code is run on (this seems very strange to me, since I then
> start from the same executable), the parallel and not parallel code.
> The results are qualitatively the same for the Trouiller Martin PP's,
> these results are only given for completeness.
>
> Are those things normal?
>
> Thanks in advance
>
> veronique
>
>
>
> C Vanderbilt pseudopotentials :
> SOURCENOATLAS
> NOT PARALLEL with following flags
> SRC = .
> DEST = .
> BIN = .
> #QMMM_FLAGS = -D__QMECHCOUPL
> #QMMM_LIBS = -L. -lmm
> FFLAGS = -Mr8 -Msignextend -Msecond_underscore
> LFLAGS = -llapack -lblas $(QMMM_LIBS)
> CFLAGS =
> CPP = /lib/cpp -P -C -traditional
> CPPFLAGS = -D__Linux -D__PGI -DLAPACK -DFFT_DEFAULT
> CC = gcc -O2 -Wall
> FC = pgf90 -c -fast
> LD = pgf90 -fast
> AR =
>
> (K+E1+L+N+X) TOTAL ENERGY = -5.42206348 A.U.
> (K) KINETIC ENERGY = 2.99486758 A.U.
> (E1=A-S+R) ELECTROSTATIC ENERGY = -5.24561528 A.U.
> (S) ESELF = 5.31923041 A.U.
> (R) ESR = 0.00000000 A.U.
> (L) LOCAL PSEUDOPOTENTIAL ENERGY = -1.90747711 A.U.
> (N) N-L PSEUDOPOTENTIAL ENERGY = 0.35662877 A.U.
> (X) EXCHANGE-CORRELATION ENERGY = -1.62046743 A.U.
> GRADIENT CORRECTION ENERGY = -0.07545803 A.U.
>
> SOURCEMPINOATLAS 1 processor :
> Parellel version with following flags run on one processor
> SRC = .
> DEST = .
> BIN = .
> MPI-LIB= -I/usr/include/lam -L/usr/lib/lam -I/usr/include -L/usr/lib
> #QMMM_FLAGS = -D__QMECHCOUPL
> #QMMM_LIBS = -L. -lmm
> FFLAGS = -Mr8 -Msignextend -Msecond_underscore $(MPI-LIB)
> LFLAGS = -llapack -lblas $(QMMM_LIBS) $(MPI-LIB)
> CFLAGS =
> CPP = /lib/cpp -P -C -traditional
> CPPFLAGS = -D__Linux -D__PGI -DLAPACK -DFFT_DEFAULT \
> -DPARALLEL -DMP_LIBRARY=__MPI -DMYRINET
> CC = mpicc -O2 -Wall
> FC = mpif77 -c -fast
> LD = mpif77 -fast
> AR =
>
>
> (K+E1+L+N+X) TOTAL ENERGY = -5.42196959 A.U.
> (K) KINETIC ENERGY = 2.99486758 A.U.
> (E1=A-S+R) ELECTROSTATIC ENERGY = -5.24560347 A.U.
> (S) ESELF = 5.31923041 A.U.
> (R) ESR = 0.00000000 A.U.
> (L) LOCAL PSEUDOPOTENTIAL ENERGY = -1.90747711 A.U.
> (N) N-L PSEUDOPOTENTIAL ENERGY = 0.35662877 A.U.
> (X) EXCHANGE-CORRELATION ENERGY = -1.62038535 A.U.
> GRADIENT CORRECTION ENERGY = -0.07541052 A.U.
>
> SOURCEMPINOATLAS 2 processoren
> same as previously but run with two processors
>
> (K+E1+L+N+X) TOTAL ENERGY = -5.42171352 A.U.
> (K) KINETIC ENERGY = 2.99486758 A.U.
> (E1=A-S+R) ELECTROSTATIC ENERGY = -5.24556515 A.U.
> (S) ESELF = 5.31923041 A.U.
> (R) ESR = 0.00000000 A.U.
> (L) LOCAL PSEUDOPOTENTIAL ENERGY = -1.90747711 A.U.
> (N) N-L PSEUDOPOTENTIAL ENERGY = 0.35662877 A.U.
> (X) EXCHANGE-CORRELATION ENERGY = -1.62016761 A.U.
> GRADIENT CORRECTION ENERGY = -0.07531574 A.U.
>
>
> SOURCEMPIATLAS 1 processor
> Parallel version with following flags
> SRC = .
> DEST = .
> BIN = .
> MPI-LIB= -I/usr/include/lam -L/usr/lib/lam -I/usr/include -L/usr/lib
> #QMMM_FLAGS = -D__QMECHCOUPL
> #QMMM_LIBS = -L. -lmm
> FFLAGS = -Mr8 -Msignextend -Msecond_underscore $(MPI-LIB)
> LFLAGS = -llapack -lf77blas -latlas $(QMMM_LIBS) $(MPI-LIB)
> CFLAGS =
> CPP = /lib/cpp -P -C -traditional
> CPPFLAGS = -D__Linux -D__PGI -DLAPACK -DFFT_DEFAULT \
> -DPARALLEL -DMP_LIBRARY=__MPI -DMYRINET
> CC = mpicc -O2 -Wall
> FC = mpif77 -c -fast
> LD = mpif77 -fast
> AR =
>
>
>
> (K+E1+L+N+X) TOTAL ENERGY = -5.42201709 A.U.
> (K) KINETIC ENERGY = 2.99486758 A.U.
> (E1=A-S+R) ELECTROSTATIC ENERGY = -5.24560828 A.U.
> (S) ESELF = 5.31923041 A.U.
> (R) ESR = 0.00000000 A.U.
> (L) LOCAL PSEUDOPOTENTIAL ENERGY = -1.90747711 A.U.
> (N) N-L PSEUDOPOTENTIAL ENERGY = 0.35662877 A.U.
> (X) EXCHANGE-CORRELATION ENERGY = -1.62042804 A.U.
> GRADIENT CORRECTION ENERGY = -0.07544533 A.U.
>
>
> SOURCEMPIATLAS 2 processoren
> same as previously but with two processors
>
> (K+E1+L+N+X) TOTAL ENERGY = -5.42168874 A.U.
> (K) KINETIC ENERGY = 2.99486758 A.U.
> (E1=A-S+R) ELECTROSTATIC ENERGY = -5.24556230 A.U.
> (S) ESELF = 5.31923041 A.U.
> (R) ESR = 0.00000000 A.U.
> (L) LOCAL PSEUDOPOTENTIAL ENERGY = -1.90747711 A.U.
> (N) N-L PSEUDOPOTENTIAL ENERGY = 0.35662877 A.U.
> (X) EXCHANGE-CORRELATION ENERGY = -1.62014568 A.U.
> GRADIENT CORRECTION ENERGY = -0.07530204 A.U.
>
> SOURCE
>
> C Martin Trouiller pseudopotentials
> SOURCENOATLAS
> (K+E1+L+N+X) TOTAL ENERGY = -5.30456829 A.U.
> (K) KINETIC ENERGY = 3.23978713 A.U.
> (E1=A-S+R) ELECTROSTATIC ENERGY = -5.21842956 A.U.
> (S) ESELF = 5.31923041 A.U.
> (R) ESR = 0.00000000 A.U.
> (L) LOCAL PSEUDOPOTENTIAL ENERGY = -2.82834506 A.U.
> (N) N-L PSEUDOPOTENTIAL ENERGY = 1.08020021 A.U.
> (X) EXCHANGE-CORRELATION ENERGY = -1.57778101 A.U.
> GRADIENT CORRECTION ENERGY = -0.06456592 A.U.
>
>
>
> SOURCEMPINOATLAS 1 processor
> (K+E1+L+N+X) TOTAL ENERGY = -5.30472355 A.U.
> (K) KINETIC ENERGY = 3.23978713 A.U.
> (E1=A-S+R) ELECTROSTATIC ENERGY = -5.21847556 A.U.
> (S) ESELF = 5.31923041 A.U.
> (R) ESR = 0.00000000 A.U.
> (L) LOCAL PSEUDOPOTENTIAL ENERGY = -2.82834506 A.U.
> (N) N-L PSEUDOPOTENTIAL ENERGY = 1.08020021 A.U.
> (X) EXCHANGE-CORRELATION ENERGY = -1.57789028 A.U.
> GRADIENT CORRECTION ENERGY = -0.06456999 A.U.
>
>
>
> SOURCEMPINOATLAS 2 processoren
> (K+E1+L+N+X) TOTAL ENERGY = -5.30491191 A.U.
> (K) KINETIC ENERGY = 3.23978713 A.U.
> (E1=A-S+R) ELECTROSTATIC ENERGY = -5.21851553 A.U.
> (S) ESELF = 5.31923041 A.U.
> (R) ESR = 0.00000000 A.U.
> (L) LOCAL PSEUDOPOTENTIAL ENERGY = -2.82834506 A.U.
> (N) N-L PSEUDOPOTENTIAL ENERGY = 1.08020021 A.U.
> (X) EXCHANGE-CORRELATION ENERGY = -1.57803866 A.U.
> GRADIENT CORRECTION ENERGY = -0.06462282 A.U.
>
> SOURCEMPIATLAS 1 processor
> (K+E1+L+N+X) TOTAL ENERGY = -5.30460928 A.U.
> (K) KINETIC ENERGY = 3.23978713 A.U.
> (E1=A-S+R) ELECTROSTATIC ENERGY = -5.21844302 A.U.
> (S) ESELF = 5.31923041 A.U.
> (R) ESR = 0.00000000 A.U.
> (L) LOCAL PSEUDOPOTENTIAL ENERGY = -2.82834506 A.U.
> (N) N-L PSEUDOPOTENTIAL ENERGY = 1.08020021 A.U.
> (X) EXCHANGE-CORRELATION ENERGY = -1.57780855 A.U.
> GRADIENT CORRECTION ENERGY = -0.06456282 A.U.
>
>
> SOURCEMPIATLAS 2 processoren
> (K+E1+L+N+X) TOTAL ENERGY = -5.30469705 A.U.
> (K) KINETIC ENERGY = 3.23978713 A.U.
> (E1=A-S+R) ELECTROSTATIC ENERGY = -5.21845926 A.U.
> (S) ESELF = 5.31923041 A.U.
> (R) ESR = 0.00000000 A.U.
> (L) LOCAL PSEUDOPOTENTIAL ENERGY = -2.82834506 A.U.
> (N) N-L PSEUDOPOTENTIAL ENERGY = 1.08020021 A.U.
> (X) EXCHANGE-CORRELATION ENERGY = -1.57788008 A.U.
> GRADIENT CORRECTION ENERGY = -0.06459670 A.U.
>
>
> SOURCE
> (K+E1+L+N+X) TOTAL ENERGY = -5.30458135 A.U.
> (K) KINETIC ENERGY = 3.23978713 A.U.
> (E1=A-S+R) ELECTROSTATIC ENERGY = -5.21843460 A.U.
> (S) ESELF = 5.31923041 A.U.
> (R) ESR = 0.00000000 A.U.
> (L) LOCAL PSEUDOPOTENTIAL ENERGY = -2.82834506 A.U.
> (N) N-L PSEUDOPOTENTIAL ENERGY = 1.08020021 A.U.
> (X) EXCHANGE-CORRELATION ENERGY = -1.57778903 A.U.
> GRADIENT CORRECTION ENERGY = -0.06456248 A.U.
>
>
>
>
>
>
>
> --
> -----------------------------------------------------------------------
> Dr. ir. Van Speybroeck Veronique
> Laboratorium voor Theoretische Fysica
> Universiteit Gent
> Proeftuinstraat 86
> 9000 Gent
> Tel +32-9-264.65.58 GSM : +32/474/259767
> Fax +32-9-264.65.60
> email : veronique.vanspeybroeck at rug.ac.be
> http://inwfaxp2.rug.ac.be/~web/onderzoek/proj_3.html
> ----------------------------------------------------------
>
> -----------------------------------------------------------------------
> Dr. ir. Van Speybroeck Veronique
> Laboratorium voor Theoretische Fysica
> Universiteit Gent
> Proeftuinstraat 86
> 9000 Gent
> Tel +32-9-264.65.58 GSM : +32/474/259767
> Fax +32-9-264.65.60
> email : veronique.vanspeybroeck at rug.ac.be
> http://inwfaxp2.rug.ac.be/~web/onderzoek/proj_3.html
> -----------------------------------------------------------------------
>
>
>
> _______________________________________________
> CPMD-list mailing list
> CPMD-list at cpmd.org
> http://www.cpmd.org/mailman/listinfo/cpmd-list
>
More information about the CPMD-list
mailing list