installation problem
Clicked A Few Times
1:37:17 PM PST - Fri, Mar 6th 2020
hello everyone.

I am trying for nwchem installation. when I use NTERNALBLAS I faces with the followin Error:
So what is the solution?

...
/home/harir/nwchem-6.8.1-release/lib/LINUX64/libpeigs.a(inv_it3.o):inv_it3.c:(.text+0x320): more undefined references to `ycopy_' follow
/home/harir/nwchem-6.8.1-release/lib/LINUX64/libpeigs.a(inv_it3.o): In function `inv_it3':
inv_it3.c:(.text+0x377): undefined reference to `ylagtf_'
inv_it3.c:(.text+0x3cc): undefined reference to `yasum_'
inv_it3.c:(.text+0x43e): undefined reference to `yscal_'
inv_it3.c:(.text+0x47b): undefined reference to `ylagts_'
inv_it3.c:(.text+0x48f): undefined reference to `iyamax_'
inv_it3.c:(.text+0x698): undefined reference to `ynrm2_'
inv_it3.c:(.text+0x6c6): undefined reference to `yscal_'
inv_it3.c:(.text+0x6f8): undefined reference to `ycopy_'
/home/harir/nwchem-6.8.1-release/lib/LINUX64/libpeigs.a(mgscs.o): In function `mgscs':
mgscs.c:(.text+0x5a5): undefined reference to `ynrm2_'
mgscs.c:(.text+0x5d5): undefined reference to `yscal_'
mgscs.c:(.text+0x5f2): undefined reference to `ycopy_'
mgscs.c:(.text+0x6a6): undefined reference to `ydot_'
mgscs.c:(.text+0x6d9): undefined reference to `yaxpy_'
collect2: error: ld returned 1 exit status
GNUmakefile:33: recipe for target 'all' failed
make: *** [all] Error 1


my installation commands:

export NWCHEM_TOP="/home/harir/nwchem-6.8.1-release"
export NWCHEM_MODULES="all"
export NWCHEM_TARGET="LINUX64"
export NWCHEM_LONG_PATHS="y"



export PYTHONHOME="/usr/bin"
export PYTHONVERSION="2.7"
export PYTHONLIBTYPE="so"
export USE_PYTHON64="y"


export USE_NOFSCHECK="y"
export TCGRSH="/usr/bin/ssh"
export LARGE_FILES="y"
export USE_MPI="y"
export USE_MPIF="y"
export USE_MPIF4="y"

export MPI_LOC="/usr/lib/x86_64-linux-gnu/openmpi"
export MPI_INCLUDE="/usr/lib/x86_64-linux-gnu/openmpi/include"
export MPI_LIB="/usr/lib/x86_64-linux-gnu/openmpi/lib"
export LIBMPI="-lmpi_usempif08 -lmpi_usempi_ignore_tkr -lmpi_mpifh -lmpi"
export USE_OPENMP="y"

export USE_INTERNALBLAS="y"
sudo ln -s /usr/include /usr/bin/include (this command fixes "fatal error: Python.h: No such file or directory"error proposed by one of good friends, special thanks to Max)

cd $NWCHEM_TOP/src
make clean
make 64_to_32
make FC='gfortran' CC='gcc'

Clicked A Few Times
1:42:13 PM PST - Fri, Mar 6th 2020
Also I decided to try with openblas, so the following command added to above instructions:

export HAS_BLAS=yes
export BLASOPT="/usr/lib/x86_64-linux-gnu/openblas"

but leads to:



make[1]: Leaving directory '/home/harir/nwchem-6.8.1-release/src'
gfortran -fopenmp -L/home/harir/nwchem-6.8.1-release/lib/LINUX64 -L/home/harir/nwchem-6.8.1-release/src/tools/install/lib -o /home/harir/nwchem-6.8.1-release/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 /usr/lib/x86_64-linux-gnu/openblas -lnwclapack -lnwcblas -L/usr/lib/x86_64-linux-gnu/openmpi/lib -lmpi_usempif08 -lmpi_usempi_ignore_tkr -lmpi_mpifh -lmpi -lcomex -lmpi_usempif08 -lmpi_usempi_ignore_tkr -lmpi_mpifh -lmpi -lf77blas -latlas -lrt -lpthread -lm -lpthread
/usr/bin/ld: cannot find /usr/lib/x86_64-linux-gnu/openblas: File format not recognized
collect2: error: ld returned 1 exit status
GNUmakefile:33: recipe for target 'all' failed
make: *** [all] Error 1
                                                                              1. 3
I use whereis openblas in my terminal command and:
openblas: /usr/lib/x86_64-linux-gnu/openblas

but I dont know what is the correct way for address and fixes the error!

thanks for any advices in advance!

Clicked A Few Times
4:29:41 AM PDT - Mon, Mar 9th 2020
dear nwchem users and developers,

I downloded openblas and fixes the error related to it's address, but finally again this error appears:

`inv_it3':
inv_it3.c:(.text+0x377): undefined reference to `ylagtf_'
inv_it3.c:(.text+0x3cc): undefined reference to `yasum_'
inv_it3.c:(.text+0x43e): undefined reference to `yscal_'
inv_it3.c:(.text+0x47b): undefined reference to `ylagts_'
inv_it3.c:(.text+0x48f): undefined reference to `iyamax_'
inv_it3.c:(.text+0x698): undefined reference to `ynrm2_'
inv_it3.c:(.text+0x6c6): undefined reference to `yscal_'
inv_it3.c:(.text+0x6f8): undefined reference to `ycopy_'
/home/harir/nwchem-6.8.1-release/lib/LINUX64/libpeigs.a(mgscs.o): In function `mgscs':
mgscs.c:(.text+0x5a5): undefined reference to `ynrm2_'
mgscs.c:(.text+0x5d5): undefined reference to `yscal_'
mgscs.c:(.text+0x5f2): undefined reference to `ycopy_'
mgscs.c:(.text+0x6a6): undefined reference to `ydot_'
mgscs.c:(.text+0x6d9): undefined reference to `yaxpy_'
collect2: error: ld returned 1 exit status
GNUmakefile:33: recipe for target 'all' failed
make: *** [all] Error 1

Any suggestion? any help?
looking forward to hearing that

Forum Vet
10:03:21 AM PDT - Mon, Mar 9th 2020
Shima
NWChem 7.0.0 is out.
Please do use 7.0.0 instead of 6.8.1

https://github.com/nwchemgit/nwchem/releases/tag/v7.0.0-release

Thanks

Clicked A Few Times
10:33:34 AM PDT - Wed, Mar 11th 2020
Dear developer Edoapra,

export NWCHEM_TOP="/home/harir/nwchem-7.0.0"
export NWCHEM_MODULES="all"
export NWCHEM_TARGET="LINUX64"
export NWCHEM_LONG_PATHS="y"



export PYTHONHOME="/usr/bin"
export PYTHONVERSION="3.6"
export PYTHONLIBTYPE="so"
export USE_PYTHON64="y"


export USE_NOFSCHECK="y"
export TCGRSH="/usr/bin/ssh"
export LARGE_FILES="y"
export USE_MPI="y"
export USE_MPIF="y"
export USE_MPIF4="y"

export MPI_LOC="/usr/lib/x86_64-linux-gnu/openmpi"
export MPI_INCLUDE="/usr/lib/x86_64-linux-gnu/openmpi/include"
export MPI_LIB="/usr/lib/x86_64-linux-gnu/openmpi/lib"
export LIBMPI="-lmpi_usempif08 -lmpi_usempi_ignore_tkr -lmpi_mpifh -lmpi"
export USE_OPENMP="y"
export LD_LIBRARY_PATH=/usr/lib/x86_64-linux-gnu/openmpi/lib:$LD_LIBRARY_PATH

export HAS_BLAS=yes
export BLASOPT="/opt/OpenBLAS/lib"
export LAPACK_LIB="/usr/lib/x86_64-linux-gnu/lapack"

export USE_64TO32=y


cd $NWCHEM_TOP/src
make clean
make nwchem_config NWCHEM_MODULES="all python"

make 64_to_32
make FC="ifort" CC="icc"
                              • ERROR**************
checking whether we are using the GNU C++ compiler... yes
checking whether g++ accepts -g... yes
checking dependency style of g++... gcc3
configure:
configure: Assembler
configure:
checking dependency style of icc... gcc3
configure:
configure: Fortran compiler
configure:
checking whether we are using the GNU Fortran 77 compiler... no
checking whether ifort accepts -g... yes
checking for Fortran 77 compiler vendor... intel
checking whether a simple Fortran MPI program compiles... yes
checking for Fortran 77 flag to suppress info messages... none
checking how to get verbose linking output from ifort... -v
checking for Fortran 77 libraries of ifort... -L/opt/intel/composer_xe_2015.1.133/compiler/lib/intel64 -L/usr/lib/gcc/x86_64-linux-gnu/7/ -L/usr/lib/gcc/x86_64-linux-gnu/7/../../../x86_64-linux-gnu/ -L/usr/lib/gcc/x86_64-linux-gnu/7/../../../../lib/ -L/lib/x86_64-linux-gnu/ -L/lib/../lib64 -L/lib/../lib/ -L/usr/lib/x86_64-linux-gnu/ -L/usr/lib/../lib/ -L/usr/lib/gcc/x86_64-linux-gnu/7/../../../ -L/lib64 -L/lib/ -L/usr/lib -lifport -lifcore -limf -lsvml -lm -lipgo -lirc -lpthread -lirc_s -ldl
checking whether FLIBS needs -lgcc_s... no
checking for ifort flag to add single underscore to external names... none
checking for dummy main to link with Fortran 77 libraries... none
checking for Fortran 77 name-mangling scheme... lower case, underscore, no extra underscore
checking how to pass symbols to preprocessed ifort... -D
checking whether ifort needs a flag to compile fixed format source... none
checking whether ifort needs a flag to compile inconsistent types... none
checking for desired Fortran INTEGER size... 8
checking for INTEGER size compile flag...
configure: WARNING: !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
configure: WARNING: Unable to find a flag to promote Fortran integers
configure: WARNING: INTEGER*8 promotion is not supported
configure: WARNING: !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
checking for -fno-aggressive-loop-optimizations support in Fortran 77 compiler...
checking for ifort option to support OpenMP... -fopenmp
checking size of Fortran INTEGER... no
checking size of Fortran REAL... no
checking size of Fortran DOUBLE PRECISION... no
checking for dtime... yes
checking for etime... yes
checking for ifort flush routine... flush
checking for flag to disable ifort main when linking with C main... -nofor-main
checking for routines to access the command line from Fortran... yes
checking whether Fortran hidden string length convention is after args...
configure: error: f2c string convention is neither after args nor after string
GNUmakefile:691: recipe for target 'build/config.status' failed
make[1]: *** [build/config.status] Error 1
make[1]: Leaving directory '/home/harir/nwchem-7.0.0/src/tools'
GNUmakefile:105: recipe for target 'libraries' failed
make: *** [libraries] Error 1


and after "make" command the following error appears after about 20 min Run:

make[1]: Leaving directory '/home/harir/nwchem-7.0.0/src'
gfortran -fopenmp -L/home/harir/nwchem-7.0.0/lib/LINUX64 -L/home/harir/nwchem-7.0.0/src/tools/install/lib -o /home/harir/nwchem-7.0.0/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 -lnwpython -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lmm -lcons -lperfm -ldntmc -lccca -ldimqm -lnwcutil -lga -larmci -lpeigs -lperfm -lcons -lbq -lnwcutil -l64to32 /opt/OpenBLAS/lib /usr/lib/x86_64-linux-gnu/lapack -lnwcblas -L/usr/lib/x86_64-linux-gnu/openmpi/lib -lmpi_usempif08 -lmpi_usempi_ignore_tkr -lmpi_mpifh -lmpi -lcomex -lmpi_usempif08 -lmpi_usempi_ignore_tkr -lmpi_mpifh -lmpi -lf77blas -latlas -lrt -lpthread -lm -lpthread -lnwcutil -L/usr/lib/python3.6/config-3.6m-x86_64-linux-gnu -L/usr/lib -lpython3.6m -lpthread -ldl -lutil -lm -Xlinker -export-dynamic -Wl,-O1 -Wl,-Bsymbolic-functions
/usr/bin/ld: cannot find /opt/OpenBLAS/lib: File format not recognized
/usr/bin/ld: cannot find /usr/lib/x86_64-linux-gnu/lapack: File format not recognized
collect2: error: ld returned 1 exit status
GNUmakefile:33: recipe for target 'all' failed
make: *** [all] Error 1

Clicked A Few Times
3:04:26 PM PDT - Sat, May 2nd 2020
the problem have been solved with the following commands:

export NWCHEM_TOP=$(pwd)
export NWCHEM_TARGET=LINUX64
export NWCHEM_MODULES="all python"
export MPI_LOC="/usr/lib/x86_64-linux-gnu/openmpi"
export MPI_INCLUDE="/usr/lib/x86_64-linux-gnu/openmpi/include"
export MPI_LIB="/usr/lib/x86_64-linux-gnu/openmpi/lib"
export LIBMPI="-lmpi_usempif08 -lmpi_usempi_ignore_tkr -lmpi_mpifh -lmpi"
export USE_MPI=y
export PYTHONHOME=/usr
export PYTHONVERSION=2.7
export BLASOPT="-L/opt/OpenBLAS/lib"
cd $NWCHEM_TOP/src
make clean
make nwchem_config NWCHEM_MODULES=all

make FC='gfortran' CC='gcc'

Alhamdulillah


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