[CPMD-list] CPMD and SMP

[Eyvaz Isaev]

Dear Stephen,

You can avoid all warning messages adding "-w" flag to
the FFLAGS line.

Regards,
Eyvaz.
--- "Stephen P. Molnar, Ph.D." <smolnar at jadeinc.com>
wrote:
> On Tuesday   February E11,2003 04:24 pm, you wrote:
> > > I just compiled CPMD with the v7 intel compiler.
>  It only took a few
> > > modifications to the PC-IFC makefile.
> >
> > Thanks for the info.  What OS?  Would you please
> post the makefile to the
> > list?
> SuSE 8.1
> 
> Rather than post the entire Makefile, which is
> rather large,let me just 
> summarize the changes that I made, under the able
> guidance of Eyvaz Isaev.
> 
> First of all, after uncompressing the file, go into
> the SOURCES subdirectory 
> and run:
> 
> 	./Configure PC-IFC > Makefile
> 
> Then edit the top of the Makefile to read:
> 
>
#----------------------------------------------------------------------------
> # Makefile for cpmd.x (plane wave electronic
> calculation)
> # Configuration: PC-IFC
> # Creation of Makefile: Feb 11 2003
> # on Linux abnormal 2.4.19-4GB #1 Fri Sep 13
> 13:19:15 UTC 2002 i686 unknown
> # Author: abnormal!root
>
#----------------------------------------------------------------------------
> #
> SHELL = /bin/sh
> #
> #--------------- Default Configuration for PC-IFC
> ---------------
> SRC  = .
> DEST = .
> BIN  = .
> #QMMM_FLAGS = -D__QMECHCOUPL
> #QMMM_LIBS  = -L. -lmm
> FFLAGS = -c -r8 -w90 -w95 -O3 -pc64 -axM -ip -tpp7 
> LFLAGS = -lg2c -llapack -lblas $(QMMM_LIBS)
> CFLAGS = -c -O2 -Wall
> CPP = /lib/cpp -P -C -traditional
> CPPFLAGS = -D__Linux -D__PGI -DLAPACK -DFFT_DEFAULT
> -DLINUX_IFC  
> NOOPT_FLAG = 
> CC = gcc 
> FC = /opt/intel/compiler70/ia32/bin/ifc 
> LD = /opt/intel/compiler70/ia32/bin/ifc 
> AR = 
>
#----------------------------------------------------------------------------
> 
> There are only three changes that have to be made:
> 
> 	the LFLAGS lines to read as above
> 	the complete path to the Intel Fortran Compiler for
> FC and LD
> 
> When I installed the compiler I accepted all of the
> default paths of the 
> install script.
> 
> Then run make, and that's all there is to it.  Be
> prepared for a large number 
> of obselescent featjre messages.
> 
> I ran the test files and they seemed to execute
> without any problems, other 
> that rondoff differences.  Be warned however, that
> when the test instructions 
> say that a test taked an excessive amount of time it
> means it.  I let the 
> test suite run for 36 hours before aborting the run.
> >
> > Thanks.
> >
> > Jim
> >
> > ----- Original Message -----
> > From: "Stephen P. Molnar, Ph.D."
> <smolnar at jadeinc.com>
> > To: <kresslists at kressworks.com>
> > Sent: Tuesday, February 11, 2003 3:09 PM
> > Subject: Re: Re: [CPMD-list] CPMD and SMP
> >
> > > I just compiled CPMD with the v7 intel compiler.
>  It only took a few
> > > modifications to the PC-IFC makefile.
> > >
> > > At 01:32 PM 2/11/2003 -0500, you wrote:
> > > >Dear Alessandro,
> > > >
> > > >Thanks for the quick response.
> > > >
> > > >What kind of improvements were seen in the
> Linux/ Portland example?
> > > >
> > > >Also, has anyone tried this with the Intel
> compilers?
> > > >
> > > >Jim
> > > >
> > > >At Wed, 5 Feb 2003 17:52:48 +0100, you wrote:
> > > > >Yes.
> > > > >
> > > > >OMP directives have been added to the 
> performance-critical routines.
> > > > >The efficiency of the OMP parallelization
> depends on the  wks,
> > > > >compiler and
> > > > >libraries available.
> > > > >
> > > > >Since the compiler flags to turn on the OMP
> parallelization  are very
> > > > >much
> > > > >dependent on the architecture and compiler
> used,
> > > > >only the IBM xlf compiler settings for the
> SMP only or the mixed SMP-
> > > > >MPI
> > > > >have been added.
> > > > >
> > > > >The SMP version has however been tested on
> SGI wks (J. Hutter) and
> > > > >Linux
> > > > >Red-Hat + Portland compiler.
> > > > >
> > > > >Best Regards,
> > > > >
> > > > >
> > > > >Alessandro CURIONI, PhD
> > > > >Research Staff Member
> > > > >Computational Biochemistry and Material
> Science group
> > > > >IBM Research Division - Zurich Research
> Laboratory
> > > > >Saumerstrasse 4
> > > > >8003 Rueschlikon - Switzerland
> > > > >e-mail: cur at zurich.ibm.com
> > > > >www:    www.zurich.ibm.com
> > > > >Tel: +41-1-7248633
> > > > >Fax: +41-1-7248958
> > > > >
> > > > >
> > > > >
> > > > >
> > > > >
> > > > >                      "Jim Kress"
> > > > >
> > > > >                      <kresslists at kress      
>  To:       <cpmd-
> > > > >list at cpmd.org>
> > > > >
> > > > >                      works.com>             
>  cc:
> > > > >
> > > > >                      Sent by:               
>  Subject:  [CPMD-list]
> > > > >CPMD and SMP
> > > > >
> > > > >                      cpmd-list-admin at c
> > > > >
> > > > >                      pmd.org
> > > > >
> > > > >
> > > > >
> > > > >
> > > > >
> > > > >                      02/05/2003 05:23
> > > > >
> > > > >                      PM
> > > > >
> > > > >
> > > > >
> > > > >
> > > > >
> > > > >
> > > > >
> > > > >Is CPMD SMP enabled?  Will it use both
> processors if two are present
> > > > >in a
> > > > >workstation?
> > > > >
> > > > >Thanks
> > > > >
> > > > >Jim Kress
> > > > >
> > > >
> >_______________________________________________
> > > > >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
> 
=== message truncated ===


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