| 3:09:43 AM PST - Tue, Feb 13th 2018 |
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NWChem 6.8 compiling error
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I compiled NWchem 6.8 on Ubuntu.17.04 using the following steps.
export NWCHEM_TOP=/home/ravi/Desktop/nwchem-6.8
export NWCHEM_TARGET=LINUX64
export NWCHEM_MODULES=all python
export USE_MPI=y
export USE_MPIF=y
export USE_MPIF4=y
export LIBMPI="-lmpi_usempif08 -lmpi_usempi_ignore_tkr -lmpi_mpifh -lmpi"
export MPI_LIB=/usr/lib/x86_64-linux-gnu/openmpi/lib
export MPI_INCLUDE=/usr/lib/x86_64-linux-gnu/openmpi/include
export USE_NOFSCHECK=TRUE
export MRCC_METHODS=TRUE
export PYTHONHOME=/usr/lib/python3.5
export PYTHONVERSION=3.5
export USE_PYTHONCONFIG=Y
export USE_PYTHON64=Y
export PYTHONLIBTYPE=so
export PYTHONCONFIGDIR=config-3.5m-x86_64-linux-gnu
export USE_SCALAPACK=y
export SCALAPACK="-L/usr/lib/libscalapack-openmpi.so.1 -llibblacs-openmpi.so.1"
> cd $NWCHEM_TOP/src
> make clean
> make 64_to_32
export BLASOPT="-lopenblas -lpthread -lrt"
export BLAS_SIZE=4
export USE_64TO32=y
export USE_INTERNALBLAS=y
Compilation
> make nwchem_config
> make 64_to_32
> make cc=icc F=gfortran
I am getting the following error. How do I solve this problem? Could you please help me?
make nwchem.o stubs.o
make[1]: Entering directory '/home/ravi/Desktop/nwchem-6.8/src'
gfortran -m64 -ffast-math -Warray-bounds -fdefault-integer-8 -fno-tree-dominator-opts -finline-functions -O2 -g -fno-aggressive-loop-optimizations -fno-tree-dominator-opts -g -O -I. -I/home/ravi/Desktop/nwchem-6.8/src/include -I/home/ravi/Desktop/nwchem-6.8/src/tools/install/include -DGFORTRAN -DCHKUNDFLW -DGCC4 -DGCC46 -DEXT_INT -DLINUX -DLINUX64 -DPARALLEL_DIAG -DCOMPILATION_DATE="'`date +%a_%b_%d_%H:%M:%S_%Y`'" -DCOMPILATION_DIR="'/home/ravi/Desktop/nwchem-6.8'" -DNWCHEM_BRANCH="'6.8'" -c -o nwchem.o nwchem.F
gfortran -m64 -ffast-math -Warray-bounds -fdefault-integer-8 -fno-tree-dominator-opts -finline-functions -O2 -g -fno-aggressive-loop-optimizations -fno-tree-dominator-opts -g -O -I. -I/home/ravi/Desktop/nwchem-6.8/src/include -I/home/ravi/Desktop/nwchem-6.8/src/tools/install/include -DGFORTRAN -DCHKUNDFLW -DGCC4 -DGCC46 -DEXT_INT -DLINUX -DLINUX64 -DPARALLEL_DIAG -DCOMPILATION_DATE="'`date +%a_%b_%d_%H:%M:%S_%Y`'" -DCOMPILATION_DIR="'/home/ravi/Desktop/nwchem-6.8'" -DNWCHEM_BRANCH="'6.8'" -c -o stubs.o stubs.F
make[1]: Leaving directory '/home/ravi/Desktop/nwchem-6.8/src'
gfortran -L/home/ravi/Desktop/nwchem-6.8/lib/LINUX64 -L/home/ravi/Desktop/nwchem-6.8/src/tools/install/lib -o /home/ravi/Desktop/nwchem-6.8/bin/LINUX64/nwchem nwchem.o stubs.o -lnwctask -lccsd -lmcscf -lselci -lmp2 -lmoints -lstepper -ldriver -loptim -lnwdft -lgradients -lcphf -lesp -lddscf -ldangchang -lguess -lhessian -lvib -lnwcutil -lrimp2 -lproperty -lsolvation -lnwints -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lmm -lcons -lperfm -ldntmc -lccca -ldimqm -lnwcutil -lga -larmci -lpeigs -lperfm -lcons -lbq -lnwcutil -L/usr/lib/libscalapack-openmpi.so.1 -llibblacs-openmpi.so.1 -l64to32 -lopenblas -lpthread -lrt -lnwclapack -lnwcblas -L/usr/lib/x86_64-linux-gnu/openmpi/lib -lmpi_usempif08 -lmpi_usempi_ignore_tkr -lmpi_mpifh -lmpi -lrt -lpthread -lm -lpthread
/usr/bin/ld: cannot find -llibblacs-openmpi.so.1
collect2: error: ld returned 1 exit status
GNUmakefile:33: recipe for target 'all' failed
make: *** [all] Error 1
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