| 2:04:31 PM PDT - Tue, Mar 10th 2015 |
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Hi all,
Following is my script for compilation:
- !/bin/bash
export NWCHEM_TOP=/home/gh404/Nwchem-6.5_24thFeb
export NWCHEM_TARGET=LINUX64
export ARMCI_NETWORK=OPENIB
export LARGE_FILES=TRUE
export ENABLE_COMPONENT=yes
export USE_MPI=y
export USE_MPIF=y
export USE_MPIF4=y
export MPI_LOC=/cm/shared/apps/openmpi/intel/64/1.8.1
export MPI_LIB=$MPI_LOC/lib64
export MPI_INCLUDE=$MPI_LOC/include
export LIBMPI="-lmpi_f90 -lmpi_f77 -lmpi -ldl -Wl,--export-dynamic -lnsl -lutil"
export NWCHEM_MODULES="all drdy"
export MRCC_METHODS=y
export CCSDTQ=y
export CCSDTLR=y
export IPCCSD=y
export EACCSD=y
export BLASOPT="-llapack -lblas"
cd src
make realclean &>make.log
make 64_to_32
make USE_64TO32=y BLASOPT="-llapack -lblas"
make nwchem_config
export FC=ifort
export F77=ifort
export CC=icc
make
make link
and I got the following error:
cat: /home/gh404/Nwchem-6.5_24thFeb/src/tools/build/config.h: No such file or directory
make -C config -f make_nwchem_config NWCHEM_MODULES="all drdy"
echo \# This configuration generated automatically on \
`hostname` at `date` > nwchem_config.h
echo \# This configuration generated automatically on \
`hostname` at `date` > NWCHEM_CONFIG
echo "# Request modules from user: all drdy" >> nwchem_config.h
echo "# Request modules from user: all drdy" >> NWCHEM_CONFIG
echo "NW_MODULE_SUBDIRS = NWints atomscf ddscf gradients moints nwdft rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca" >> nwchem_config.h
echo The following subdirectories are built: >> NWCHEM_CONFIG
echo "NW_MODULE_LIBS = -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" >> nwchem_config.h
echo NWints analyz atomscf bq cafe ccca ccsd cons cphf dangchang ddscf dntmc dplot drdy driver esp etrans fft gradients hessian mcscf mm moints mp2_grad nwdft nwmd nwpw optim perfm prepar property qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf >> NWCHEM_CONFIG
echo "EXCLUDED_SUBDIRS = develop nwxc scfaux rimp2_grad python argos diana uccsdt rism geninterface smd nbo
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