Compiling NWChem 6.6 on openSUSE42.1


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Clicked A Few Times
3:33:48 PM PST - Thu, Dec 17th 2015
Again, same error.

I decided to remove and reinstall openblas-devel. Here is what I see, something is not right..


franksus@linux-94w6:~/Desktop/nwchem/nwchem-6.6/src> sudo zypper install openblas-devel
Loading repository data...
Reading installed packages...
Resolving package dependencies...

Problem: openblas-devel-0.2.14-4.5.x86_64 requires openblas-devel-headers = 0.2.14, but this requirement cannot be provided
  uninstallable providers: openblas-devel-headers-0.2.14-4.6.noarch[download.opensuse.org-oss]
 Solution 1: do not install openblas-devel-0.2.14-4.5.x86_64
 Solution 2: break openblas-devel-0.2.14-4.5.x86_64 by ignoring some of its dependencies


I can't remember if the first time around I tried solution 2 and ignored some of the dependencies. This could be at fault?

I will try to recompile with openblas-devel-headers instead. I'll post here what I get.

Clicked A Few Times
1:12:06 PM PST - Fri, Dec 18th 2015
Tried to compile using openblas-devel-headers and still the same error (cannot find -lopenblas)

Now I'm trying commands along the lines of

export BLASOPT="-L/usr/lib64/blas/ -lopenblas -lpthread -lrt"


But I cannot figure out where the openblas library is.

Also tried installing libopenblasp0 and libopenblas_openmp-devel, and recompile using the environment variables shown two post above. Will post if it this works.


I have also tried several make commands to recompile, but same error.
make clean
make realclean



Instructions for openSUSE 13 are not working for openSUSE 42.1. Something is broken.

Clicked A Few Times
1:30:30 PM PDT - Sat, Apr 18th 2020
I have the same problem:

make[1]: Leaving directory '/home/harir/nwchem-6.8.1-release/src'
gfortran -fopenmp -Wl,--export-dynamic -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 -lnwpython -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lmm -lcons -lperfm -ldntmc -lccca -ldimqm -lnwcutil -lga -larmci -lpeigs -lperfm -lcons -lbq -lnwcutil /usr/lib/python2.7/config-x86_64-linux-gnu/libpython2.7.so /usr/lib/x86_64-linux-gnu/openblas -lblas -llapack -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 -lnwcutil -lpython2.7 -lpthread -ldl -lutil -lm
/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

any suggestion?

Clicked A Few Times
1:32:13 PM PDT - Sat, Apr 18th 2020
I have the same problem:

make[1]: Leaving directory '/home/harir/nwchem-6.8.1-release/src'
gfortran -fopenmp -Wl,--export-dynamic -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 -lnwpython -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lmm -lcons -lperfm -ldntmc -lccca -ldimqm -lnwcutil -lga -larmci -lpeigs -lperfm -lcons -lbq -lnwcutil /usr/lib/python2.7/config-x86_64-linux-gnu/libpython2.7.so /usr/lib/x86_64-linux-gnu/openblas -lblas -llapack -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 -lnwcutil -lpython2.7 -lpthread -ldl -lutil -lm
/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


Any suggestion and help?

Clicked A Few Times
3:01:56 PM PDT - Sat, May 2nd 2020
finally nwchem installed 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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