Hello,
Trying to install Dalton chemistry program with LAM-MPI under PelicanHPC was not successful.
Therefore I installed LAM-MPI (7.1.4) on OpenSuse machine with Intel compilers suite with the following sequence:
export FC=ifort
export CC=icc
export CXX=icpc
Then
./configure --prefix=/installation/path --with-rsh="ssh -x"
make
make install
mpif77 -show gives me:
ifort -I/usr/local/include -L/usr/local/lib -llammpio -llamf77mpi -lmpi -llam -lutil -ldl
The Makefile.config of Dalton is:
ARCH = linux
#
#
CPPFLAGS = -DVAR_IFC -DSYS_LINUX -DVAR_MFDS -D'INSTALL_WRKMEM=22000000' -D'INSTALL_BASDIR="/home/dan/DaltonparalelsubLAMinstalatdinsursa/dalton-2.0/basis/"' -DVAR_MPI -DIMPLICIT_NONE -DNO_F90
F77 = mpif77
CC = mpicc
RM = rm -f
FFLAGS = -O3 -xW -ip -w
SAFEFFLAGS = -O2 -w
CFLAGS = -O3 -xW -ip -restrict -DRESTRICT=restrict
INCLUDES = -I../include /usr/local/include
LIBS = -L/usr/lib64 -lblas -Vaxlib
INSTALLDIR = /home/dan/DaltonparalelsubLAMinstalatdinsursa/dalton-2.0/bin
PDPACK_EXTRAS = linpack.o eispack.o gp_dlapack.o gp_zlapack.o
GP_EXTRAS =
AR = ar
ARFLAGS = rvs
# flags for ftnchek on Dalton /hjaaj
CHEKFLAGS = -nopure -nopretty -nocommon -nousage -noarray -notruncation -quiet -noargumants -arguments=number -usage=var-unitialized
# -usage=var-unitialized:arg-const-modified:arg-alias
# -usage=var-unitialized:var-set-unused:arg-unused:arg-const-modified:arg-alias
#
default : linuxparallel.x
#
# Parallel initialization
#
MPI_INCLUDE_DIR = -I/usr/local/include
MPI_LIB_PATH = -L/usr/local/lib
MPI_LIB = -lmpi
#
#
# Suffix rules
# hjaaj Oct 04: .g is a "cheat" suffix, for debugging.
# 'make x.g' will create x.o from x.F or x.c with -g debug flag set.
#
..SUFFIXES : .F .o .c .i .g
..F.o:
$(F77) $(INCLUDES) $(CPPFLAGS) $(FFLAGS) -c $*.F
..F.g:
$(F77) $(INCLUDES) $(CPPFLAGS) $(FFLAGS) -g -c $*.F
..c.o:
$(CC) $(INCLUDES) $(CPPFLAGS) $(CFLAGS) -c $*.c
..c.g:
$(CC) $(INCLUDES) $(CPPFLAGS) $(CFLAGS) -g -c $*.c
..F.i:
$(F77) $(INCLUDES) $(CPPFLAGS) -E $*.F > $*.i
I get these errors (part of them):
---------------> Linking sequential dalton.x ...
mpif77 -O3 -xW -ip -w \
-o /home/dan/DaltonparalelsubLAMinstalatdinsursa/dalton-2.0/bin/dalton.x abacus/dalton.o cc/crayio.o abacus/linux_mem_allo.o \
abacus/herpar.o eri/eri2par.o amfi/amfi.o amfi/symtra.o gp/mpi_dummy.o -Labacus -labacus -Lrsp -lrsp -Lsirius -lsirius -labacus -Leri -leri -Ldensfit -ldensfit -Lcc -lcc -Ldft -ldft -Lgp -lgp -Lpdpack -lpdpack -L/usr/lib64 -lblas -Vaxlib
ld: warning: libopen-rte.so.0, needed by /usr/local/lib/libmpi.so, not found (try using -rpath or -rpath-link)
ld: warning: libopen-pal.so.0, needed by /usr/local/lib/libmpi.so, not found (try using -rpath or -rpath-link)
dft/libdft.a(general.o): In function `dftfuncsync_':
general.c:(.text+0x2d7): undefined reference to `lam_mpi_int'
general.c:(.text+0x2df): undefined reference to `lam_mpi_comm_world'
general.c:(.text+0x329): undefined reference to `lam_mpi_char'
general.c:(.text+0x331): undefined reference to `lam_mpi_comm_world'
dft/libdft.a(general.o): In function `dft_cslave_':
general.c:(.text+0x4d4): undefined reference to `lam_mpi_comm_world'
general.c:(.text+0x4ec): undefined reference to `lam_mpi_comm_world'
general.c:(.text+0x503): undefined reference to `lam_mpi_int'
general.c:(.text+0x50b): undefined reference to `lam_mpi_comm_world'
dft/libdft.a(general.o): In function `dft_wake_slaves':
general.c:(.text+0x56a): undefined reference to `lam_mpi_comm_world'
general.c:(.text+0x5d6): undefined reference to `lam_mpi_int'
general.c:(.text+0x5de): undefined reference to `lam_mpi_comm_world'
etc.
Browsing over the Internet I found that libopen-rte.so.0 and libopen-pal.so.0 are concerning OpenMPI. Therefore, before installing them I am asking for your advice.
Thank you,
Silviu
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