DALTON2011 a quantum chemistry program
Dalton2011 is the current version of the Dalton program (see ALCF wikipage for more details). This version have some significant changes, some parts were rewritten in Fortra90 and also include LSDALTON, that was designed for linear scaling computation with DFT approach for big systems. Dalton home page
NOTE: You must have a valid license to use this code, PLEASE read carefully the license agreement, more info in: http://dirac.chem.sdu.dk/daltonprogram.org/licence/
In order to configure Dalton2011 on BGP, you should start use the configure script for an AIX system: './configure -aix' in the top Dalton source directory (i.e. /home/$USER/Dalton2011_release/DALTON). Accept all the default options even though they are wrong, then manually change them in Makefile.config. These are the settings in Makefile.config which can be used to successfully build Dalton on Surveyor:
ARCH = rs6000
#
#
CPPFLAGS = -WF,-DSYS_AIX,-DVAR_MFDS,-D'INSTALL_WRKMEM=98000001',-D'INSTALL_MMWORK=26000000',-DVAR_MPI,-DIMPLICIT_NONE,-DVAR_USE_MPIF
F90 = mpixlf90_r
F77 = mpixlf77_r
CC = mpixlc_r
LOADER = mpixlf90_r
RM = rm -f
FFLAGS = -g -O2 -qstrict -qxlf77=leadzero -qnoipa -qnohot -qextname -qarch=450d -qtune=450 -qthreaded -qnosave -qalign=4k
SAFEFFLAGS = -g O2 -qstrict -qmaxmem=-1 -qextname -qarch=450d -qtune=450 -qnoipa -qnohot
CFLAGS = -DVAR_MPI -I../include -DSYS_AIX -D_LARGE_FILES -O2 -qstrict -qnohot -qnoipa -qextname -qlanglvl=stdc99 -DRESTRICT=restrict -qarch=450d -qtune=450 -qsuffix=cpp=F90 -bmaxdata:0x80000000 -bmaxstack:0x10000000
INCLUDES = -I../include
MODULES = -qmoddir=../modules -I../modules
LIBS = -L/soft/apps/ESSL-4.4.1-1/lib -lesslsmpbg
INSTALLDIR = /home/avazquez/soft/dalton/DALTON
PDPACK_EXTRAS = linpack.o eispack.o gp_dlapack.o gp_zlapack.o gp_dblas3.o gp_dblas2.o gp_dblas1.o gp_zblas.o
GP_EXTRAS =
AR = ar
ARFLAGS = urs
..
.F.o:
$(F77) $(INCLUDES) $(MODULES) $(CPPFLAGS) $(FFLAGS) -c $*.F
Keywords: ALCF, IBM, quantum chemistry, density funtional theory, wave function methods, MP2 CC, LR-CCSD, Linear scaling,