[CPMD-list] OpenMP Parallelization of CPMD
Pierre Mothé Esteves
pesteves at iq.ufrj.br
Tue Aug 26 22:13:04 CEST 2003
Dear Jim and CPMD list members,
I did what you suggested, but it seems that it still not
working. Now I got problems with some pointers. My cluster has dual Athlons
MP 2.0+ machines. Attached you can find my Makefile. Below you will find the
error I got. Any suggestions? In any case, many thanks in advance for your
help, both Jim and CPMD list members.
Best wishes to all,
Prof. Pierre Mothé Esteves
Department of Organic Chemistry
Institute of Chemistry
Universidade Federal do Rio de Janeiro (UFRJ)
Cidade Universitária - Ilha do Fundão
Centro de Tecnologia - Bloco A
Rio de Janeiro - RJ 21949-900
Brazil
email: pesteves at iq.ufrj.br
Tel.: 55-21-2562-7363
FAX: 55-21-2562-7106
----------------------------------------------------------------------------
------------------------------------------------
make: *** Warning: File `cpmd.F' has modification time in the future
(2003-07-26 13:54:52 > 2000-07-29 07:15:37)
rm -f cpmd.f
/lib/cpp -P -C -traditional -D__Linux -D__PGI -DLAPACK -DFFT_DEFAULT -DPARAL
LEL -DMP_LIBRARY=__MPI -DMYRINET ./cpmd.F ./cpmd.f
mpif77 -c -fast -Mr8 -byteswapio -Msignextend -Msecond_underscore
./cpmd.f -o ./cpmd.o
f771: Unrecognized option `-fast'
In file included from ./cpmd.f:11:
system.h: In subroutine `cpmd':
system.h:76:
POINTER (IP_NKPBL,NKPBL),(IP_KPBEG,KPBEG)
1 2
Unrecognized statement name at (1) and invalid form for assignment or
statement-function definition at (2)
system.h:183:
POINTER (IP_MAPGP,MAPGP)
1 2
Unrecognized statement name at (1) and invalid form for assignment or
statement-function definition at (2)
system.h:195:
POINTER(IP_IATPT,IATPT),(IP_IPEPT,IPEPT),(IP_IATPE,IATPE)
1 2
Unrecognized statement name at (1) and invalid form for assignment or
statement-function definition at (2)
system.h:473:
POINTER (IP_NASSEL,NASSEL)
1 2
Unrecognized statement name at (1) and invalid form for assignment or
statement-function definition at (2)
In file included from ./cpmd.f:13:
prop.inc:52:
POINTER (IP_ICUBEORB,ICUBEORB),(IP_Z_11,Z_11)
1 2
Unrecognized statement name at (1) and invalid form for assignment or
statement-function definition at (2)
system.h:77:
COMMON/NKIP/ IP_NKPBL,IP_KPBEG
1
./cpmd.f:22: (continued):
CALL SIGNAL(24,SOFTEX,-1)
2
Invalid declaration of or reference to symbol `ip_nkpbl' at (2) [initially
seen at (1)]
system.h:77:
COMMON/NKIP/ IP_NKPBL,IP_KPBEG
1
./cpmd.f:22: (continued):
CALL SIGNAL(24,SOFTEX,-1)
2
Invalid declaration of or reference to symbol `ip_kpbeg' at (2) [initially
seen at (1)]
system.h:184:
COMMON/MAPP/ IP_MAPGP
1
./cpmd.f:22: (continued):
CALL SIGNAL(24,SOFTEX,-1)
2
Invalid declaration of or reference to symbol `ip_mapgp' at (2) [initially
seen at (1)]
system.h:196:
COMMON/ATPT/NATPE,NORBPE,IP_IATPT,IP_IPEPT,IP_IATPE
1
./cpmd.f:22: (continued):
CALL SIGNAL(24,SOFTEX,-1)
2
Invalid declaration of or reference to symbol `ip_iatpt' at (2) [initially
seen at (1)]
system.h:196:
COMMON/ATPT/NATPE,NORBPE,IP_IATPT,IP_IPEPT,IP_IATPE
1
./cpmd.f:22: (continued):
CALL SIGNAL(24,SOFTEX,-1)
2
Invalid declaration of or reference to symbol `ip_ipept' at (2) [initially
seen at (1)]
system.h:196:
COMMON/ATPT/NATPE,NORBPE,IP_IATPT,IP_IPEPT,IP_IATPE
1
./cpmd.f:22: (continued):
CALL SIGNAL(24,SOFTEX,-1)
2
Invalid declaration of or reference to symbol `ip_iatpe' at (2) [initially
seen at (1)]
system.h:476:
COMMON/SSEL2/ IP_NASSEL
1
./cpmd.f:22: (continued):
CALL SIGNAL(24,SOFTEX,-1)
2
Invalid declaration of or reference to symbol `ip_nassel' at (2) [initially
seen at (1)]
prop.inc:54:
& NUM_CUBEORB,IP_ICUBEORB
1
./cpmd.f:22: (continued):
CALL SIGNAL(24,SOFTEX,-1)
2
Invalid declaration of or reference to symbol `ip_icubeorb' at (2)
[initially seen at (1)]
./cpmd.f:22:
CALL SIGNAL(24,SOFTEX,-1)
^
Too many arguments passed to intrinsic `SIGNAL' at (^)
./cpmd.f:23:
CALL SIGNAL(30,SOFTEX,-1)
^
Too many arguments passed to intrinsic `SIGNAL' at (^)
./cpmd.f:24:
CALL SIGNAL(1,SOFTEX,-1) ! SIGHUP(1), SIGUSR1 (10) and SIGUSR
^
Too many arguments passed to intrinsic `SIGNAL' at (^)
./cpmd.f:25:
CALL SIGNAL(10,SOFTEX,-1) ! be caught. VERY useful for queuing
^
Too many arguments passed to intrinsic `SIGNAL' at (^)
./cpmd.f:26:
CALL SIGNAL(12,SOFTEX,-1)
^
Too many arguments passed to intrinsic `SIGNAL' at (^)
system.h:75:
INTEGER NKPBL(*),KPBEG(*)
1
./cpmd.f:195: (continued):
END
2
Invalid declaration of or reference to symbol `nkpbl' at (2) [initially seen
at (1)]
system.h:75:
INTEGER NKPBL(*),KPBEG(*)
1
./cpmd.f:195: (continued):
END
2
Invalid declaration of or reference to symbol `kpbeg' at (2) [initially seen
at (1)]
system.h:182:
INTEGER MAPGP(*)
1
./cpmd.f:195: (continued):
END
2
Invalid declaration of or reference to symbol `mapgp' at (2) [initially seen
at (1)]
system.h:193:
INTEGER NATPE,NORBPE,IATPT,IPEPT,IATPE
1
./cpmd.f:195: (continued):
END
2
Invalid declaration of or reference to symbol `iatpt' at (2) [initially seen
at (1)]
system.h:193:
INTEGER NATPE,NORBPE,IATPT,IPEPT,IATPE
1
./cpmd.f:195: (continued):
END
2
Invalid declaration of or reference to symbol `iatpe' at (2) [initially seen
at (1)]
system.h:474:
INTEGER NASSEL(*)
1
./cpmd.f:195: (continued):
END
2
Invalid declaration of or reference to symbol `nassel' at (2) [initially
seen at (1)]
prop.inc:50:
INTEGER ICUBEORB(*)
1
./cpmd.f:195: (continued):
END
2
Invalid declaration of or reference to symbol `icubeorb' at (2) [initially
seen at (1)]
f77: file path prefix `/usr/lib/gcc-lib/yteswapio/2.96/' never used
make: *** [cpmd.o] Error 1
----- Original Message -----
From: "Jim Kress" <jimkress at kressworks.com>
To: <cpmd-list at cpmd.org>
Cc: <axel.kohlmeyer at theochem.ruhr-uni-bochum.de>
Sent: Wednesday, August 20, 2003 5:38 PM
Subject: Fwd: Re: [CPMD-list] OpenMP Parallelization of CPMD
Here is a copy of the email I sent to Pierre in response to his question
about
CPMD MPI with PGI. It may be of some use to others who are trying to do
this
compile.
Jim
---------- Forwarded Message ----------
Subject: Re: [CPMD-list] OpenMP Parallelization of CPMD
Date: Wed, 20 Aug 2003 20:35:45 +0000
From: Jim Kress <jimkress at kressworks.com>
To: Pierre Mothé Esteves <pesteves at iq.ufrj.br>
Dear Pierre,
The secret to compiling CPMD with MPI (MPICH) using the Portland Group
compilers is to make sure you have compiled your MPI code with the same set
of compilers. In my case, the MPI code was MPICH.
To configure MPICH with pgi:
# su -l root
# cd /opt
# mv mpich-1.2.5-1a mpich-1.2.5-1a-nopgi
# tar xzf /root/pkgs/mpich/mpich-1.2.5-1a.tar.gz
# mv mpich-1.2.5 mpich-1.2.5-1a-pgi
# rm -fv mpich
# ln -sv mpich-1.2.5-1a-pgi mpich
# cd mpich
# export F90=pgf90 F77=pgf77 CC=pgcc
# ./configure --with-device=ch_p4 --with-arch=LINUX --enable-long-double
--enable-f90modules --with-mpe -lib=-L/opt/pgi/linux86/lib
# make
That takes care of MPICH. Now, in the CPMD source folder, just do:
# ./Configure PC-PGI-MPI > Makefile
# make
and viola!, you should have MPI parallel CPMD.
I've also attached a gzip'd copy of the PC-PGI-MPI makefile I generated and
used. It may contain paths that are specific to my setup so be careful
using
it.
Hope this helps.
Jim
On Wednesday 20 August 2003 10:16 pm, you wrote:
> Dear Jim,
>
> Do you have included the way of compiling CPMD in the list? I
> couldn´t find the way of doing it, but I still experiencing the same
> problems you had. Could you send me the Makefile you have used, as well as
> giving me any clues/trics of how to make MPI and CPMD work together using
> PGI? I thank you vey much in advance.
>
> Best wishes
>
> Pierre
>
> Prof. Pierre Mothé Esteves
> Department of Organic Chemistry
> Institute of Chemistry
> Universidade Federal do Rio de Janeiro (UFRJ)
> Cidade Universitária - Ilha do Fundão
> Centro de Tecnologia - Bloco A
> Rio de Janeiro - RJ 21949-900
> Brazil
> email: pesteves at iq.ufrj.br
> Tel.: 55-21-2562-7363
> FAX: 55-21-2562-7106
>
>
> ----- Original Message -----
> From: "Jim Kress" <jimkress at kressworks.com>
> To: <cpmd-list at cpmd.org>
> Cc: <axel.kohlmeyer at theochem.ruhr-uni-bochum.de>
> Sent: Monday, August 18, 2003 9:14 PM
> Subject: [CPMD-list] OpenMP Parallelization of CPMD
>
> > I have managed to get CPMD 3.7.2 running in parallel using MPI (MPICH)
> > and
>
> the
>
> > Portland Group Compilers (Thanks Axel!). I'd like to try to get it to
> > run
>
> in
>
> > parallel with OpenMP to compare performance with MPI (MPICH).
> >
> > The CPMD documentation alludes to OpenMP but gives no directions on how
> > to
>
> do
>
> > the necessary compiles. Also, Configure has no (obvious) information on
>
> how
>
> > to create an OpenMP parallel version of CPMD.
> >
> > Anybody know how to do this and is willing to share with the list?
> >
> > Thanks.
> >
> > Jim
> > _______________________________________________
> > CPMD-list mailing list
> > CPMD-list at cpmd.org
> > http://www.cpmd.org/mailman/listinfo/cpmd-list
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