error during compilation of NWChem 7.2.3 with automatic build of OpenBLAS and ScaLapack

[Oleksii]

Dear NWChem developers,

I am trying to compile NWChem (v. 7.2.3) together with the automatic build of OpenBLAS and ScaLapack libraries.

I am using the following settings:

export NWCHEM_TOP=/path/to/nwchem-master
export NWCHEM_TARGET=LINUX64
export USE_MPI=Y
export NWCHEM_MODULES="all" 

export FC=gfortran
export CC=gcc
export CXX=g++
export USE_64TO32=y 
export USE_INTERNALBLAS=y
export BUILD_OPENBLAS=1
export BUILD_SCALAPACK=1
export BLAS_SIZE=4
export SCALAPACK_SIZE=4
export NUM_THREADS=8
export USE_OPENMP=1

cd $NWCHEM_TOP/src
make clean
make nwchem_config
make 64_to_32
make -j16

However, upon compilation, I get the following error:

(path/to/)/nwchem-master/src/util/util_blasthreads.F:34: undefined reference to `openblas_get_num_threads_

I tried to add:

export NUM_THREADS=8
export USE_OPENMP=1

and repeated the procedure. However, it did not improve the results.

I have not found any discussions on this issue on any of the NWChem forums, so your help will be much appreciated.

Best regards,

Oleksii

P.S. The reason why I need the full build of NWChem with full LaPack support is that I need to solve the generalised eigenvalue problem directly inside the NWChem code. For that purpose, I use the "dggev" function from LAPACK, which is not present in the "standard" NWChem build.

[Edoardo Aprà]

Please try the following

cd $NWCHEM_TOP/src/util

make clean

make

cd ..

make link

[Oleksii]

Dear Edoardo,

Thanks a lot for your prompt response. I tried the commands you suggested. The "make" command in 
"$NWCHEM_TOP/src/util" processed well. But "make link", which I ran in "$NWCHEM_TOP/src/" gave exactly the same error:

(...)nwchem-master/src/util/util_blasthreads.F:34: undefined reference to `openblas_get_num_threads_'

Best regards,

Oleksii

четвер, 20 листопада 2025 р. о 15:13:18 UTC+2 Edoardo Aprà пише:

[Edoardo Aprà]

Could you  post the full output of the command "make link"?

[Oleksii]

Dear Edoardo,

Thanks.

The full output of "make link" is:

make nwchem.o stubs.o
make[1]: Entering directory '/wrk/zdorevsk/Bioenergetics/electron_transfer/test_nwchem/nwchem_source/2_recompile_mpi_with_CDDFT_coupling_calc_full_LAPACK/nwchem-master/src'
gfortran -ffast-math  -Wuninitialized -fno-aggressive-loop-optimizations -std=legacy -fopenmp -fdefault-integer-8 -fno-tree-dominator-opts  -g -fno-aggressive-loop-optimizations -fno-tree-dominator-opts  -g -O0 -fno-aggressive-loop-optimizations    -I. -I/usr/lib/x86_64-linux-gnu/openmpi/lib/../../fortran/gfortran-mod-15/openmpi -I/usr/lib/x86_64-linux-gnu/openmpi/lib -I/wrk/zdorevsk/Bioenergetics/electron_transfer/test_nwchem/nwchem_source/2_recompile_mpi_with_CDDFT_coupling_calc_full_LAPACK/nwchem-master/src/include -I/wrk/zdorevsk/Bioenergetics/electron_transfer/test_nwchem/nwchem_source/2_recompile_mpi_with_CDDFT_coupling_calc_full_LAPACK/nwchem-master/src/tools/install/include -DGFORTRAN -DCHKUNDFLW -DGCC4 -DGCC46 -DEXT_INT -DLINUX -DLINUX64 -DUSE_OPENMP -DSCALAPACK -DPARALLEL_DIAG -DBLAS_NOTHREADS -DOPENBLAS -DCOMPILATION_DATE="'`date +%a_%b_%d_%H:%M:%S_%Y`'" -DCOMPILATION_DIR="'/wrk/zdorevsk/Bioenergetics/electron_transfer/test_nwchem/nwchem_source/2_recompile_mpi_with_CDDFT_coupling_calc_full_LAPACK/nwchem-master'" -DNWCHEM_BRANCH="'7.2.3'"  -c -o nwchem.o nwchem.F
gfortran -ffast-math  -Wuninitialized -fno-aggressive-loop-optimizations -std=legacy -fopenmp -fdefault-integer-8 -fno-tree-dominator-opts  -g -fno-aggressive-loop-optimizations -fno-tree-dominator-opts  -g -O0 -fno-aggressive-loop-optimizations    -I. -I/usr/lib/x86_64-linux-gnu/openmpi/lib/../../fortran/gfortran-mod-15/openmpi -I/usr/lib/x86_64-linux-gnu/openmpi/lib -I/wrk/zdorevsk/Bioenergetics/electron_transfer/test_nwchem/nwchem_source/2_recompile_mpi_with_CDDFT_coupling_calc_full_LAPACK/nwchem-master/src/include -I/wrk/zdorevsk/Bioenergetics/electron_transfer/test_nwchem/nwchem_source/2_recompile_mpi_with_CDDFT_coupling_calc_full_LAPACK/nwchem-master/src/tools/install/include -DGFORTRAN -DCHKUNDFLW -DGCC4 -DGCC46 -DEXT_INT -DLINUX -DLINUX64 -DUSE_OPENMP -DSCALAPACK -DPARALLEL_DIAG -DBLAS_NOTHREADS -DOPENBLAS -DCOMPILATION_DATE="'`date +%a_%b_%d_%H:%M:%S_%Y`'" -DCOMPILATION_DIR="'/wrk/zdorevsk/Bioenergetics/electron_transfer/test_nwchem/nwchem_source/2_recompile_mpi_with_CDDFT_coupling_calc_full_LAPACK/nwchem-master'" -DNWCHEM_BRANCH="'7.2.3'"  -c -o stubs.o stubs.F
make[1]: Leaving directory '/wrk/zdorevsk/Bioenergetics/electron_transfer/test_nwchem/nwchem_source/2_recompile_mpi_with_CDDFT_coupling_calc_full_LAPACK/nwchem-master/src'
gfortran  -fopenmp -L/wrk/zdorevsk/Bioenergetics/electron_transfer/test_nwchem/nwchem_source/2_recompile_mpi_with_CDDFT_coupling_calc_full_LAPACK/nwchem-master/lib/LINUX64 -L/wrk/zdorevsk/Bioenergetics/electron_transfer/test_nwchem/nwchem_source/2_recompile_mpi_with_CDDFT_coupling_calc_full_LAPACK/nwchem-master/src/tools/install/lib   -o /wrk/zdorevsk/Bioenergetics/electron_transfer/test_nwchem/nwchem_source/2_recompile_mpi_with_CDDFT_coupling_calc_full_LAPACK/nwchem-master/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 -lfcidump -lgwmol -lnwcutil -lga -larmci -lpeigs -lperfm -lcons -lbq -lnwcutil  -L/wrk/zdorevsk/Bioenergetics/electron_transfer/test_nwchem/nwchem_source/2_recompile_mpi_with_CDDFT_coupling_calc_full_LAPACK/nwchem-master/src/libext/lib -lnwc_scalapack  -l64to32 -L/wrk/zdorevsk/Bioenergetics/electron_transfer/test_nwchem/nwchem_source/2_recompile_mpi_with_CDDFT_coupling_calc_full_LAPACK/nwchem-master/lib/LINUX64/ -lnwclapack -L/wrk/zdorevsk/Bioenergetics/electron_transfer/test_nwchem/nwchem_source/2_recompile_mpi_with_CDDFT_coupling_calc_full_LAPACK/nwchem-master/lib/LINUX64/ -lnwcblas   -lcomex -lmpi_usempif08 -lmpi_usempi_ignore_tkr -lmpi_mpifh -lmpi -lopen-rte -lopen-pal -lhwloc -levent_core -levent_pthreads -lm -lz -lhwloc -lnwcblas -lm -lpthread   -L/usr/lib/x86_64-linux-gnu/openmpi/lib/fortran/gfortran -lmpi_usempif08 -lmpi_usempi_ignore_tkr -lmpi_mpifh -lmpi -lopen-rte -lopen-pal -lhwloc -levent_core -levent_pthreads -lm -lz -lhwloc  
/usr/bin/ld: /wrk/zdorevsk/Bioenergetics/electron_transfer/test_nwchem/nwchem_source/2_recompile_mpi_with_CDDFT_coupling_calc_full_LAPACK/nwchem-master/lib/LINUX64/libnwcutil.a(util_blasthreads.o): in function `util_blas_set_num_threads_':
/wrk/zdorevsk/Bioenergetics/electron_transfer/test_nwchem/nwchem_source/2_recompile_mpi_with_CDDFT_coupling_calc_full_LAPACK/nwchem-master/src/util/util_blasthreads.F:6: undefined reference to `openblas_set_num_threads_'
/usr/bin/ld: /wrk/zdorevsk/Bioenergetics/electron_transfer/test_nwchem/nwchem_source/2_recompile_mpi_with_CDDFT_coupling_calc_full_LAPACK/nwchem-master/lib/LINUX64/libnwcutil.a(util_blasthreads.o): in function `util_blas_get_num_threads_':
/wrk/zdorevsk/Bioenergetics/electron_transfer/test_nwchem/nwchem_source/2_recompile_mpi_with_CDDFT_coupling_calc_full_LAPACK/nwchem-master/src/util/util_blasthreads.F:34: undefined reference to `openblas_get_num_threads_'
collect2: error: ld returned 1 exit status

make: *** [GNUmakefile:56: link] Error 1 

Best regards,

Oleksii

четвер, 20 листопада 2025 р. о 17:42:47 UTC+2 Edoardo Aprà пише:

[Daniel Mejia Rodriguez]

Hi Oleksii,

It seems that there is a conflict between USE_INTERNALBLAS=y and BUILD_OPENBLAS=1. Since you need the full LAPACK library, try unsetting USE_INTERNALBLAS and compiling again.

Best,

Daniel

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[Oleksii]

Hi Daniel,

Thanks a lot for your suggestion. I set USE_INTERNALBLAS=y, and re-run all commands:

cd $NWCHEM_TOP/src
make clean
make nwchem_config
make 64_to_32
make -j16

However, I get the same error. I paste the last lines from the output below:

make[2]: Leaving directory '/wrk/zdorevsk/Bioenergetics/electron_transfer/test_nwchem/nwchem_source/2_recompile_mpi_with_CDDFT_coupling_calc_full_LAPACK/nwchem-master/src/64to32blas'
make[2]: Entering directory '/wrk/zdorevsk/Bioenergetics/electron_transfer/test_nwchem/nwchem_source/2_recompile_mpi_with_CDDFT_coupling_calc_full_LAPACK/nwchem-master/src/64to32blas'
GNUmakefile:28: warning: overriding recipe for target 'sngl_to_dbl'
../config/makelib.h:307: warning: ignoring old recipe for target 'sngl_to_dbl'
GNUmakefile:28: warning: overriding recipe for target 'dbl_to_sngl'
../config/makelib.h:307: warning: ignoring old recipe for target 'dbl_to_sngl'
GNUmakefile:28: warning: overriding recipe for target '64_to_32'
../config/makelib.h:307: warning: ignoring old recipe for target '64_to_32'
GNUmakefile:28: warning: overriding recipe for target '32_to_64'
../config/makelib.h:307: warning: ignoring old recipe for target '32_to_64'
Got lock on /wrk/zdorevsk/Bioenergetics/electron_transfer/test_nwchem/nwchem_source/2_recompile_mpi_with_CDDFT_coupling_calc_full_LAPACK/nwchem-master/lib/LINUX64/lib64to32.lock
ar rU /wrk/zdorevsk/Bioenergetics/electron_transfer/test_nwchem/nwchem_source/2_recompile_mpi_with_CDDFT_coupling_calc_full_LAPACK/nwchem-master/lib/LINUX64/lib64to32.a yscal.o ycopy.o ydot.o ygemm.o ygemv.o iyamax.o ygesv.o ygesvd.o yaxpy.o yspsvx.o yposv.o ysyev.o ysyevd.o ysyevx.o yger.o yrot.o ylaset.o yswap.o ygebak.o ygebal.o ynrm2.o ylacpy.o ylascl.o ylange.o ytrevc.o yhseqr.o yorghr.o ygehrd.o ysterf.o ylarnv.o ylagtf.o ylagts.o yasum.o ypotri.o ypotrf.o ysygv.o ygeev.o ygeevx.o ygels.o ygelss.o ygtsv.o ypftrf.o ypftri.o ytfsm.o ygetrf.o ygetri.o ygetrs.o ifily.o jscal.o jaxpy.o jgemm.o jheev.o jcopy.o jdotc.o ijamax.o jgesvd.o jgeev.o jgetrs.o jgetrf.o jlacpy.o ysfrk.o ysysv.o ysytrf.o ysytrs.o ysymm.o ysymv.o ysyr2k.o ytrmm.o ytrtri.o jlacp2.o ysyrk.o jsyrk.o jsysv.o jsytrf.o ystebz.o ystein.o
ar: creating /wrk/zdorevsk/Bioenergetics/electron_transfer/test_nwchem/nwchem_source/2_recompile_mpi_with_CDDFT_coupling_calc_full_LAPACK/nwchem-master/lib/LINUX64/lib64to32.a
echo /wrk/zdorevsk/Bioenergetics/electron_transfer/test_nwchem/nwchem_source/2_recompile_mpi_with_CDDFT_coupling_calc_full_LAPACK/nwchem-master/lib/LINUX64/lib64to32.a
/wrk/zdorevsk/Bioenergetics/electron_transfer/test_nwchem/nwchem_source/2_recompile_mpi_with_CDDFT_coupling_calc_full_LAPACK/nwchem-master/lib/LINUX64/lib64to32.a
make[2]: Leaving directory '/wrk/zdorevsk/Bioenergetics/electron_transfer/test_nwchem/nwchem_source/2_recompile_mpi_with_CDDFT_coupling_calc_full_LAPACK/nwchem-master/src/64to32blas'
make[1]: Leaving directory '/wrk/zdorevsk/Bioenergetics/electron_transfer/test_nwchem/nwchem_source/2_recompile_mpi_with_CDDFT_coupling_calc_full_LAPACK/nwchem-master/src/64to32blas'

make nwchem.o stubs.o
make[1]: Entering directory '/wrk/zdorevsk/Bioenergetics/electron_transfer/test_nwchem/nwchem_source/2_recompile_mpi_with_CDDFT_coupling_calc_full_LAPACK/nwchem-master/src'

gfortran -ffast-math  -Wuninitialized -fno-aggressive-loop-optimizations -std=legacy -fdefault-integer-8 -fno-tree-dominator-opts  -g -fno-aggressive-loop-optimizations -fno-tree-dominator-opts  -g -O0 -fno-aggressive-loop-optimizations    -I. -I/usr/lib/x86_64-linux-gnu/openmpi/lib/../../fortran/gfortran-mod-15/openmpi -I/usr/lib/x86_64-linux-gnu/openmpi/lib -I/wrk/zdorevsk/Bioenergetics/electron_transfer/test_nwchem/nwchem_source/2_recompile_mpi_with_CDDFT_coupling_calc_full_LAPACK/nwchem-master/src/include -I/wrk/zdorevsk/Bioenergetics/electron_transfer/test_nwchem/nwchem_source/2_recompile_mpi_with_CDDFT_coupling_calc_full_LAPACK/nwchem-master/src/tools/install/include -DGFORTRAN -DCHKUNDFLW -DGCC4 -DGCC46 -DEXT_INT -DLINUX -DLINUX64 -DSCALAPACK -DPARALLEL_DIAG -DBLAS_NOTHREADS -DOPENBLAS -DCOMPILATION_DATE="'`date +%a_%b_%d_%H:%M:%S_%Y`'" -DCOMPILATION_DIR="'/wrk/zdorevsk/Bioenergetics/electron_transfer/test_nwchem/nwchem_source/2_recompile_mpi_with_CDDFT_coupling_calc_full_LAPACK/nwchem-master'" -DNWCHEM_BRANCH="'7.2.3'"  -c -o nwchem.o nwchem.F
gfortran -ffast-math  -Wuninitialized -fno-aggressive-loop-optimizations -std=legacy -fdefault-integer-8 -fno-tree-dominator-opts  -g -fno-aggressive-loop-optimizations -fno-tree-dominator-opts  -g -O0 -fno-aggressive-loop-optimizations    -I. -I/usr/lib/x86_64-linux-gnu/openmpi/lib/../../fortran/gfortran-mod-15/openmpi -I/usr/lib/x86_64-linux-gnu/openmpi/lib -I/wrk/zdorevsk/Bioenergetics/electron_transfer/test_nwchem/nwchem_source/2_recompile_mpi_with_CDDFT_coupling_calc_full_LAPACK/nwchem-master/src/include -I/wrk/zdorevsk/Bioenergetics/electron_transfer/test_nwchem/nwchem_source/2_recompile_mpi_with_CDDFT_coupling_calc_full_LAPACK/nwchem-master/src/tools/install/include -DGFORTRAN -DCHKUNDFLW -DGCC4 -DGCC46 -DEXT_INT -DLINUX -DLINUX64 -DSCALAPACK -DPARALLEL_DIAG -DBLAS_NOTHREADS -DOPENBLAS -DCOMPILATION_DATE="'`date +%a_%b_%d_%H:%M:%S_%Y`'" -DCOMPILATION_DIR="'/wrk/zdorevsk/Bioenergetics/electron_transfer/test_nwchem/nwchem_source/2_recompile_mpi_with_CDDFT_coupling_calc_full_LAPACK/nwchem-master'" -DNWCHEM_BRANCH="'7.2.3'"  -c -o stubs.o stubs.F

make[1]: Leaving directory '/wrk/zdorevsk/Bioenergetics/electron_transfer/test_nwchem/nwchem_source/2_recompile_mpi_with_CDDFT_coupling_calc_full_LAPACK/nwchem-master/src'

gfortran   -L/wrk/zdorevsk/Bioenergetics/electron_transfer/test_nwchem/nwchem_source/2_recompile_mpi_with_CDDFT_coupling_calc_full_LAPACK/nwchem-master/lib/LINUX64 -L/wrk/zdorevsk/Bioenergetics/electron_transfer/test_nwchem/nwchem_source/2_recompile_mpi_with_CDDFT_coupling_calc_full_LAPACK/nwchem-master/src/tools/install/lib  -o /wrk/zdorevsk/Bioenergetics/electron_transfer/test_nwchem/nwchem_source/2_recompile_mpi_with_CDDFT_coupling_calc_full_LAPACK/nwchem-master/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 -lfcidump -lgwmol -lnwcutil -lga -larmci -lpeigs -lperfm -lcons -lbq -lnwcutil  -L/wrk/zdorevsk/Bioenergetics/electron_transfer/test_nwchem/nwchem_source/2_recompile_mpi_with_CDDFT_coupling_calc_full_LAPACK/nwchem-master/src/libext/lib -lnwc_scalapack  -l64to32 -L/wrk/zdorevsk/Bioenergetics/electron_transfer/test_nwchem/nwchem_source/2_recompile_mpi_with_CDDFT_coupling_calc_full_LAPACK/nwchem-master/lib/LINUX64/ -lnwclapack -L/wrk/zdorevsk/Bioenergetics/electron_transfer/test_nwchem/nwchem_source/2_recompile_mpi_with_CDDFT_coupling_calc_full_LAPACK/nwchem-master/lib/LINUX64/ -lnwcblas   -lcomex -lmpi_usempif08 -lmpi_usempi_ignore_tkr -lmpi_mpifh -lmpi -lopen-rte -lopen-pal -lhwloc -levent_core -levent_pthreads -lm -lz -lhwloc -lnwcblas -lm -lpthread   -L/usr/lib/x86_64-linux-gnu/openmpi/lib/fortran/gfortran -lmpi_usempif08 -lmpi_usempi_ignore_tkr -lmpi_mpifh -lmpi -lopen-rte -lopen-pal -lhwloc -levent_core -levent_pthreads -lm -lz -lhwloc  

/usr/bin/ld: /wrk/zdorevsk/Bioenergetics/electron_transfer/test_nwchem/nwchem_source/2_recompile_mpi_with_CDDFT_coupling_calc_full_LAPACK/nwchem-master/lib/LINUX64/libnwcutil.a(util_blasthreads.o): in function `util_blas_set_num_threads_':
/wrk/zdorevsk/Bioenergetics/electron_transfer/test_nwchem/nwchem_source/2_recompile_mpi_with_CDDFT_coupling_calc_full_LAPACK/nwchem-master/src/util/util_blasthreads.F:6: undefined reference to `openblas_set_num_threads_'
/usr/bin/ld: /wrk/zdorevsk/Bioenergetics/electron_transfer/test_nwchem/nwchem_source/2_recompile_mpi_with_CDDFT_coupling_calc_full_LAPACK/nwchem-master/lib/LINUX64/libnwcutil.a(util_blasthreads.o): in function `util_blas_get_num_threads_':
/wrk/zdorevsk/Bioenergetics/electron_transfer/test_nwchem/nwchem_source/2_recompile_mpi_with_CDDFT_coupling_calc_full_LAPACK/nwchem-master/src/util/util_blasthreads.F:34: undefined reference to `openblas_get_num_threads_'
collect2: error: ld returned 1 exit status

make: *** [GNUmakefile:35: all] Error 1

Best regards,

Oleksii

четвер, 20 листопада 2025 р. о 21:04:22 UTC+2 Daniel Mejia Rodriguez пише:

[Edoardo Aprà]

I don't think you interpreted correctly what Daniel suggested.

Here are the steps you should try.

unset USE_INTERNALBLAS

export BUILD_OPENBLAS=1

cd $NWCHEM_TOP/src/util

make clean

cd ..

make

[Oleksii]

Dear Daniel,

Apologies, in my last email, I meant "export USE_INTERNALBLAS=n", of course.

Best regards,

Oleksii

пʼятниця, 21 листопада 2025 р. о 11:00:05 UTC+2 Oleksii пише:

[Edoardo Aprà]

This is not going to work.

You need to unset the environment variable.

unset USE_INTERNALBLAS

[Oleksii]

Dear Edoardo and Daniel,

Many thanks for your help. Unsetting USE_INTERNALBLAS made the trick.

Best regards,

Oleksii

пʼятниця, 21 листопада 2025 р. о 11:07:37 UTC+2 Edoardo Aprà пише: