[CPMD-list] PC-PGI-MPI and testresults
Veronique Van Speybroeck
veronique.vanspeybroeck at rug.ac.be
Tue Mar 4 15:33:51 CET 2003
Dear all,
I now compiled the code again without the atlas libraries. The problem
is not related with this.
I then started from the same restart file three times using following
commands :
cpmd.x C.inp > C.out
mpirun -np 1 cpmdmpi.x C.inp > C1.out
mpirun -np 2 cpmdmpi.x C.inp > C2.out
as inputfile I used :
&CPMD
RESTART ALL
OPTIMIZE WAVEFUNCTION
MAXSTEP
1
LSD
&END
&SYSTEM
SYMMETRY
1
CELL
7.0 1.0 1.0 0.0 0.0 0.0
CUTOFF
25.
MULTIPLICITY
3
&END
&ATOMS
*C_VDB_U BINARY NEWF
1 1 2
1
0.0 0.0 0.0
&END
&DFT
LDA CORRELATION PZ
FUNCTIONAL BP
GC-CUTOFF
5.D-7
&END
so I only did one step. In this case I get the same energies three times.
Still when I start from the same inputfile without restarting and also
doing one step, I get slightly different energies . I still do not know
which options or settings are different in the three codes (not
parallel, parallel on one processor, parallel on two processors).
From the above results I must conclude that the initial guess for the
wavefunctions is determining. Is this correct ?
I think the problem is moreless solved. However I am not able to trace
the origin of the differences that remain when not restarting from the
same restart file. Maybe somebody of you knows?
thanks anyway for all the usefull help
veronique
Juerg Hutter wrote:
>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
>>
>>
>>
--
-----------------------------------------------------------------------
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
-----------------------------------------------------------------------
More information about the CPMD-list
mailing list