Compiling NwChem 6.8.1 on Ubuntu 18.04 with OpenMPI 4.0 failed

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9:06:53 AM PDT - Wed, Mar 27th 2019

Quote:Edoapra Mar 25th 10:15 am

Quote:Ftorazyne Mar 22nd 12:43 pm

Quote:Edoapra Mar 22nd 10:01 am

Please do the following

post the output of the command

grep -i syev $NWCHEM_TOP/src/geom/*F

Output

??> grep -i syev src/geom/*F
src/geom/geom_hnd.F:      call dsyev('v', 'u', nzvar, y, nzvar, e, z, ndim**2, info)
src/geom/geom_hnd.F:      if (info .ne. 0) call errquit('geom_binvr: dsyev failed', info,
src/geom/geom_hnd.F:      call dsyev('v', 'u', nzvar, x, nzvar, e, z, ndim**2, info)
src/geom/geom_hnd.F:      if (info .ne. 0) call errquit('geom_binvr: dsyev2 failed', info,

This means that the execution of make 64_to_32 was not successful
Please send me the stderr/stdout/log of

cd $NWCHEM_TOP/src
rm -f 64_to_32 32_to_64
make 64_to_32

Dear Edoapra, I have compiled NwChem and posted used script. Log of action that you suggested is

make[1]: ???? ? ??????? «/home/mgi/distributives/nwchem-6.8.1/src»
test \! -f 64_to_32 -o \! -f 32_to_64 || rm -f 64_to_32 32_to_64
test -d /home/mgi/distributives/nwchem-6.8.1/lib/LINUX64 || mkdir -p /home/mgi/distributives/nwchem-6.8.1/lib/LINUX64
test -d /home/mgi/distributives/nwchem-6.8.1/bin/LINUX64 || mkdir -p /home/mgi/distributives/nwchem-6.8.1/bin/LINUX64
./util/util_nwchem_version.bash
fatal: not a git repository (or any of the parent directories): .git
make[1]: ????? ?? ???????? «/home/mgi/distributives/nwchem-6.8.1/src»
make[1]: ???? ? ??????? «/home/mgi/distributives/nwchem-6.8.1/src»
rm -f 32_to_64
make[1]: ????? ?? ???????? «/home/mgi/distributives/nwchem-6.8.1/src»
for dir in tools include basis geom inp input pstat rtdb task symmetry util peigs perfm bq cons blas lapack 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 python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq mm cons perfm dntmc dangchang ccca dimqm 64to32blas; do \
        make    -C $dir 64_to_32 || exit 1 ;  \
done
make[1]: ???? ? ??????? «/home/mgi/distributives/nwchem-6.8.1/src/tools»
No blas conversion done here
make[1]: ????? ?? ???????? «/home/mgi/distributives/nwchem-6.8.1/src/tools»
make[1]: ???? ? ??????? «/home/mgi/distributives/nwchem-6.8.1/src/include»
Nothing to be done
make[1]: ????? ?? ???????? «/home/mgi/distributives/nwchem-6.8.1/src/include»
make[1]: ???? ? ??????? «/home/mgi/distributives/nwchem-6.8.1/src/basis»
( cd /home/mgi/distributives/nwchem-6.8.1/src/config; make /home/mgi/distributives/nwchem-6.8.1/bin/LINUX64/depend.x ; )
make[2]: ???? ? ??????? «/home/mgi/distributives/nwchem-6.8.1/src/config»
gcc  -g -o /home/mgi/distributives/nwchem-6.8.1/bin/LINUX64/depend.x depend.c
/bin/rm -f depend.o
make[2]: ????? ?? ???????? «/home/mgi/distributives/nwchem-6.8.1/src/config»
/home/mgi/distributives/nwchem-6.8.1/bin/LINUX64/depend.x  -I/home/mgi/distributives/nwchem-6.8.1/src/tools/install/include > dependencies
/home/mgi/distributives/nwchem-6.8.1/src/config/64_to_32 bas_blas.F bas_blasP.F basis.F
make[1]: /home/mgi/distributives/nwchem-6.8.1/src/config/64_to_32: Command not found
../config/makelib.h:275: recipe for target '64_to_32' failed
make[1]: *** [64_to_32] Error 127
make[1]: ????? ?? ???????? «/home/mgi/distributives/nwchem-6.8.1/src/basis»
GNUmakefile:156: recipe for target '64_to_32' failed
make: *** [64_to_32] Error 1