The ABINIT Users Mailing List ( CLOSED )

[Xavier Gonze <gonze@pcpm.ucl.ac.be>]

Dear Olivier,

The makefile_macros files that were used to compile the binaries  
delivered on the Web
are those mentioned in the file ~ABINIT/known_problems.v4.6.x . In  
particular,
for the g95 compiler, the file is
~ABINIT/Mach*/*P6/makefile_macros.g95_sleepy .
Note however, that this was not used for an Opteron-based machine,  
but for a Intel-P6
machine. The compiler version was "quite old" : May 18, 2005

I think that the executable compiled with the g95 compiler are slower  
than with
the IFC (Ifort) or with the PGI compiler, but I do not want to give  
numbers now. One would
have to do sets of tests, as performed for the version 4.3
http://www.abinit.org/documentation/?text=../documentation/bench4.3 .
May be with v5.1 ?!

Xavier

On 11 Nov 2005, at 05:37, delaire@caltech.edu wrote:

> Hello,
>
> We are trying to compile Abinit-4.6.5 with G95 on Linux/Debian. Our  
> cluster has Opteron-246 cpus.
>
> We managed to compile both the serial and parallel code, both pass  
> the tests and work fine, but they are *extremely slow*, and I would  
> really appreciate it if anyone could help with tips to optimize the  
> speed of g95 executables.
> In particular, I also downloaded the g95-compiled parallel and  
> sequential binaries from the Abinit website, and these seem much  
> faster than the binaries we compiled ourselves (by about a factor  
> of 6 !). So why don't we just use the binaries posted online? well,  
> the binaries for abinip-4.6.5 (g95) give an error when launched  
> under mpich2 (also compiled with g95)... we get an error "semget  
> failed for setnum =  0".
> If someone could give more details on how the g95 binaries where  
> compiled, it would be very helpful. Alternatively, if people know  
> how to fix that mpich2 problem, I may not need to recompile/ 
> optimize. :)
>
> Since g95 changes often, let me make a note that we are using the  
> g95 binaries distributed on www.g95.org, and dated from Nov-7th 2005
> [Linux x86_64 (AMD) or EMT64 Binary (32 bits)]
>
> Also, you can find below the makefile_macros I'm using.
> Thanks!
>
> Olivier Delaire.
>
>
> ###################################################################
> # This file contains the definitions needed for every possible script
> # to be used with the ABINIT makefiles.  It is very much machine- 
> dependent.
> # It is read by makemake and makearch.
>
> # This version for dummy based on a Pentium IV, bi-procs
> # Explanations about this file can be found in the   
> makefile_macros_help file,
> # in the Infos subdirectory
>
> ####################################################################
> # For the sequential version
>
> # Machine type
> MACHINE=P6
> # Fortran optimized compilation
> FC=g95
> #FC=mpif90
>
> FFLAGS= -msse2 -m64 -march=k8 -m80387
> FFLAGS_LIBS= -msse2 -m64 -march=k8 -m80387
>
> # C preprocessor, used to preprocess the fortran source.
> CPP=/lib/cpp
> CPP_FLAGS=-P -traditional -DCONTRACT
>
> # C optimized compilation.
> CC=cc
> CFLAGS=-O
>
> # Location of perl . Used to generate the script fldiff, in ~ABINIT/ 
> Utilities .
> PERL=/usr/bin/perl
>
> # List of machine-dependent routines
> MACHINE_DEP_C_SEQ_SUBS_LIST=etime.o
>
> # Use the ABINIT default libraries.
> # For dynamical link, uncomment this line
> #LIBS= $(LAPACK) $(BLAS) $(NETCDF)
>
> NC_CC=cc
> NC_FC=pgf77
> NC_F90=pgf90
> NC_CPPFLAGS=-DpgiFortran
>
> ####################################################################
> # For the parallel version
>
> # Compiler flags and definitions
> FFLAGS_PAR= $(FFLAGS) -I /usr/local/mpi-pgi/include
> # List of machine-dependent routines
> MACHINE_DEP_C_PAR_SUBS_LIST=etime.par
>
> # Location of the MPI library
> MPI_A=/tmp/opt/mpich2-1.0.2p1/lib/libfmpich.a /tmp/opt/ 
> mpich2-1.0.2p1/lib/libmpich.a
> # Include blas, lapack, and any other libraries here
>  LIBS_PAR=$(LIBS) $(MPI_A)
>
> # Command for automatic tests in parallel (optional)
>  COMMAND_PAR=rsh -. n00 mpirun -np 2 abinip
>
> ####################################################################
> # For integration of netcdf
>
> # The following lines may be uncommented if the ./configure script for
> # netcdf doesn't find the appropriate tools.
> # The script Lib_netcdf/src/nc_configure will strip the NC_ prefix,
> # set the appropriate environment variables
> # and call the standard netcdf ./configure script
> # Note that in this example, the CFLAGS is given to define the  
> "compiler platform"
> # as expected by netcdf (not always required, the compiler may define
> # the adequate environment variable or configur may find it).
> # For examples of environment variables used on different platforms  
> see:
> # http://www.unidata.ucar.edu/packages/netcdf/INSTALL.html
>
> NC_FC=/usr/pgi/linux86/bin/pgf90
> NC_F90=/usr/pgi/linux86/bin/pgf90
> NC_CPPFLAGS='-DNDEBUG -DpgiFortran'
> #NC_CC=
> #NC_CFLAGS=
> #NC_FFLAGS=
> #NC_F90FLAGS=
>
> # This is a last line in makefile_macros ----------