The ABINIT Users Mailing List ( CLOSED )

[delaire@caltech.edu]

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 ----------