277. Compiling LSDALTON on debian testing/wheezy

I'm writing this as a separate post even though it's really an integral part of the compilation of Dalton 2011 which I described here: http://verahill.blogspot.com.au/2012/11/compiling-dalton-2011-on-debian.html

LSDALTON supports Open MP which is neat -- it means you can't run across nodes, but it'll automatically take advantage of the resources on the node it's run on.

Anyway.

Assuming you've followed that post, you're now ready to compile LSDALTON.

cd ~/tmp/Dalton2011_release/LSDALTON/
./configure

There are fewer questions this time so I won't list them -- basically, use gfortran and gcc, and compile with OpenMP support.

This gives you a Makefile.config -- edit it as shown. Note that I have the debian libblas3 and libgomp1 packages installed.

ARCH        = linux
FMMDIR      = mm
#
#
CPPFLAGS      = -DSYS_LINUX -D_FILE_OFFSET_BITS=64 -D'INSTALL_BASDIR="/opt/dalton/basis"' -DGFORTRAN=471 -DVAR_LINSCA -DIMPLICIT_NONE
F77            = gfortran
F90            = gfortran
FLNK           = gfortran
CC             = gcc
RM             = rm -f
FFLAGS         = -march=native -O1 -ffast-math -funroll-loops -ftree-vectorize -ffloat-store -fno-whole-file
F90OPTFLAGS    = -march=native -O1 -ffast-math -funroll-loops -ftree-vectorize -ffloat-store -I. -x f95-cpp-input -ffloat-store -fopenmp -fno-whole-file
SAFEFFLAGS     = -march=native -O1 -ffast-math -funroll-loops -ftree-vectorize -ffloat-store -fno-whole-file
CFLAGS         = -march=native -O1 -ffast-math -funroll-loops -ftree-vectorize -std=c99 -DRESTRICT=restrict -DFUNDERSCORE=1 -ffloat-store -DUSE_UNDERSCORES
INCLUDES       =  
LIBS           = -lblas -lgomp 
INSTALLDIR     = /opt/dalton/bin
PDPACK_EXTRAS  = linpack.o eispack.o gp_dlapack.o gp_zlapack.o
AR             = ar
ARFLAGS        =  rvs
#
default : linux.x
#
# Suffix rules C
#
.SUFFIXES : .F90 .f90 .F .o .c

.F90.o:
        $(F90) $(INCLUDES) $(CPPFLAGS) $(F90OPTFLAGS) -c $*.F90

.f90.o:
        $(F90) $(INCLUDES) $(CPPFLAGS) $(F90OPTFLAGS) -c $*.f90

.F.o:
        $(F77) $(INCLUDES) $(CPPFLAGS) $(FFLAGS) -c $*.F

.c.o:
        $(CC) $(INCLUDES) $(CPPFLAGS) $(CFLAGS) -c $*.c

Now compile!

make

Test your installation:

cd test/
 ./TEST all
[..]
-----------------------------------------------------------
TEST ENDED PROPERLY

#####################################################################
                              Summary
#####################################################################

ALL TESTS ENDED PROPERLY!
date and time         : Wed Nov  7 14:57:29 EST 2012