install openmpi
shell$ gunzip -c openmpi-1.10.0.tar.gz | tar xf -
shell$ cd openmpi-1.10.0
shell$ ./configure --prefix=/usr/local/openmpi
<...lots of output...>
shell$ make all install
export PATH="....:/usr/local/openmpi/bin"
export LD_LIBRARY_PATH="/usr/local/openmpi/lib"
export NWCHEM_TOP="/diskB/bulat/Downloads/Nwchem-6.5"
export NWCHEM_TARGET="LINUX64"
export NWCHEM_MODULES="all"
export USE_MPI="y"
export USE_MPIF="y"
export USE_MPIF4="y"
export MPI_LIB="/usr/local/openmpi/lib"
export MPI_LOC="/usr/local/openmpi/"
export MPI_INCLUDE="/usr/local/openmpi/include"
export LIBMPI="-lmpi_f90 -lmpi_f77 -lmpi_usempi -lmpi_mpifh -lmpi
-lopen-rte -lopen-pal-ldl -Wl,--export-dynamic -lm -lpthread -lrt -lnsl -lutil"
mpicc -show
gcc -I/usr/local/openmpi/include -pthread -Wl,-rpath -Wl,/usr/local/openmpi/lib
-Wl,--enable-new-dtags -L/usr/local/openmpi/lib -lmpi
mpif90 -show
gfortran -I/usr/local/openmpi/include -pthread -I/usr/local/openmpi/lib -Wl,-rpath -Wl,/usr/local/openmpi/lib
-Wl,--enable-new-dtags -L/usr/local/openmpi/lib -lmpi_usempi -lmpi_mpifh -lmpi
cd $NWCHEM_TOP/src
make nwchem_config
make -C config -f make_nwchem_config NWCHEM_MODULES="all"
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" >> NWCHEM_CONFIG
echo "# Request modules from user: all" >> nwchem_config.h
echo The following subdirectories are built: >> NWCHEM_CONFIG
echo "NW_MODULE_SUBDIRS = NWints atomscf ddscf gradients moints nwdft nwxc 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 cons perfm dntmc dangchang ccca" >> 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 moints mp2_grad nwdft nwmd nwpw nwxc optim perfm prepar property qhop qmd qmmm rimp2 selci solvation space stepper symmetry tce vib vscf >> 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 -lnwxc -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lcons -lperfm -ldntmc -lccca" >> nwchem_config.h
echo corresponding to these libraries: >> NWCHEM_CONFIG
echo "EXCLUDED_SUBDIRS = develop scfaux rimp2_grad python argos diana uccsdt rism geninterface smd nbo leps lucia" >> nwchem_config.h
echo -lnwints -lanalyze -lguess -lbq -lcafe -lccca -lccsd -lcons -lcphf -ldangchang -lddscf -ldntmc -ldplot -ldrdy -ldriver -lesp -letrans -lpfft -lgradients -lhessian -lmcscf -lmoints -lmp2 -lnwdft -lnwxc -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lnwxc -lnwxc -loptim -lperfm -lprepar -lproperty -lqhop -lqmd -lqmmm -lrimp2 -lselci -lsolvation -lspace -lstepper -lnwcutil -ltce -lvib -lvscf >> NWCHEM_CONFIG
echo "CONFIG_LIBS = " >> nwchem_config.h
echo >> NWCHEM_CONFIG
cp census.skeleton ../stubs.F
echo The following directories are excluded from the build: >> NWCHEM_CONFIG
echo develop scfaux rimp2_grad python argos diana uccsdt rism geninterface smd nbo leps lucia >> NWCHEM_CONFIG
echo and these routines will be replaced by stubs: >> NWCHEM_CONFIG
echo argos argos_input crossing debtest dia_input diana gasdev geninterface jantest jvltest jvltest2 kgdtest leps_energy leps_gradient lucia mc_data mc_driver mc_init mc_main md_data md_driver md_set moints_screen mymc_input mymd_input nbo_input python_input raktest rimp2g rism_input rjhtest smd_input task_fragment_energy task_nbo task_python task_rism task_smd task_smd_dynamics task_smd_energy task_smd_fragment uccsdt uccsdtest urand >> NWCHEM_CONFIG
echo "No extra configuration libraries were added " >> NWCHEM_CONFIG
for routine in argos argos_input crossing debtest dia_input diana gasdev geninterface jantest jvltest jvltest2 kgdtest leps_energy leps_gradient lucia mc_data mc_driver mc_init mc_main md_data md_driver md_set moints_screen mymc_input mymd_input nbo_input python_input raktest rimp2g rism_input rjhtest smd_input task_fragment_energy task_nbo task_python task_rism task_smd task_smd_dynamics task_smd_energy task_smd_fragment uccsdt uccsdtest urand; do \
sed s/STUBROUTINE/$routine/g stub.skeleton >> ../stubs.F ; \
done
make FC=gfortran >& make.log
make.log:
test \! -f 64_to_32 -o \! -f 32_to_64 || rm -f 64_to_32 32_to_64
test -d /diskB/bulat/Downloads/Nwchem-6.5/lib/LINUX64 || mkdir -p /diskB/bulat/Downloads/Nwchem-6.5/lib/LINUX64
Making libraries in tools
test -d /diskB/bulat/Downloads/Nwchem-6.5/bin/LINUX64 || mkdir -p /diskB/bulat/Downloads/Nwchem-6.5/bin/LINUX64
./util/util_nwchem_version.bash
which: no svn in (/usr/local/phenix-1.9-1690/build/intel-linux-2.6-x86_64/bin:/diskB/bulat/bin:/usr/local/bin:/usr/bin:/sbin:/usr/sbin:/bin:/usr/games:/usr/X11R6/bin:/usr/bin/X11:/usr/local/openmpi/bin)
make[1]: warning: -jN forced in submake: disabling jobserver mode.
- Building Parallel Tools ****
make all-recursive
Making all in comex
make[4]: *** No rule to make target `all'. Stop.
make[3]: *** [all-recursive] Error 1
make[2]: *** [all] Error 2
make[1]: *** [build/.libs/libga.a] Error 1
make: *** [libraries] Error 1
thakyou
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