[CPMD-list] PC-PGI-MPI and testresults
Veronique Van Speybroeck
veronique.vanspeybroeck at rug.ac.be
Wed Mar 5 12:36:28 CET 2003
Dear Juerg,
I indeed did this final test, with very tight convergence criteria and I
get now the same results. As you told the way towards the final
results can however differ depending on the code you use.
Thanks
veronique
Juerg Hutter wrote:
>Dear Veronique
>
>CPMD uses for perfomance reasons initialization and
>optimization procedures that depend on the number
>of CPU's used. This means that the way a run converges
>may be different if you use a serial or parallel
>executable. If the convergence criteria is set to be
>very tight, the final results should, however, be
>identical.
>
>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 Tue, 4 Mar 2003, Veronique Van Speybroeck wrote:
>
>
>
>>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
>>-----------------------------------------------------------------------
>>
>>
>>
>>_______________________________________________
>>CPMD-list mailing list
>>CPMD-list at cpmd.org
>>http://www.cpmd.org/mailman/listinfo/cpmd-list
>>
>>
>>
>_______________________________________________
>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
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