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
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