Installation errors with XTB 6.6.0 when compiling from source code (error when building tblite)

[samfux84]

Hi,

I am trying to build XTB 6.6.0 from source code on our HPC cluster running CentOS 7.9, because the precompiled binaries don't work (due to the GLIBC requirement, as CentOS 7.9 has 2.17, while the binaries require >=2.19) and we cannot use conda for multiple reasons (it does harm the parallel HPC file systems due to having a very large number of small files with an average size of KB).

For building the software, I use

• GCC 8.2.0 (compiled from source)
• CMake 3.26.3 (compiled from source)
• OpenBLAS 0.3.20 (compiled from source)

The CMake configuration step works without problems. But when trying to build the software by running "make", then the build fails when trying to build the dependency tblite. The error message is:

[ 27%] Building Fortran object _deps/tblite-build/CMakeFiles/tblite-lib.dir/src/tblite/xtb/h0.f90.o
cd /cluster/scratch/sfux/xtb-6.6.1/build/_deps/tblite-build && /cluster/spack/apps/linux-centos7-x86_64/gcc-4.8.5/gcc-8.2.0-6xqov2fhvbmehix42slain67vprec3fs/bin/gfortran -Dtblite_lib_EXPORTS -I/cluster/scratch/sfux/xtb-6.6.1/build/_deps/tblite-src/include -I/cluster/scratch/sfux/xtb-6.6.1/build/_deps/tblite-build/include -I/cluster/scratch/sfux/xtb-6.6.1/build/_deps/toml-f-build/include -I/cluster/scratch/sfux/xtb-6.6.1/build/_deps/mctc-lib-src/include -I/cluster/scratch/sfux/xtb-6.6.1/build/_deps/mctc-lib-build/include -I/cluster/scratch/sfux/xtb-6.6.1/build/_deps/dftd4-src/include -I/cluster/scratch/sfux/xtb-6.6.1/build/_deps/dftd4-build/include -I/cluster/scratch/sfux/xtb-6.6.1/build/_deps/multicharge-build/include -I/cluster/scratch/sfux/xtb-6.6.1/build/_deps/s-dftd3-src/include -I/cluster/scratch/sfux/xtb-6.6.1/build/_deps/s-dftd3-build/include -fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace -O2 -g -DNDEBUG -ftree-vectorize -march=core-avx2 -mavx2 -Jinclude -fPIC -fopenmp -c /cluster/scratch/sfux/xtb-6.6.1/build/_deps/tblite-src/src/tblite/xtb/h0.f90 -o CMakeFiles/tblite-lib.dir/src/tblite/xtb/h0.f90.o
/cluster/scratch/sfux/xtb-6.6.1/build/_deps/tblite-src/src/tblite/xtb/h0.f90:428:0:

                nao = msao(bas%cgto(jsh, jzp)%ang)

Error: ‘msao’ not specified in enclosing ‘parallel’
/cluster/scratch/sfux/xtb-6.6.1/build/_deps/tblite-src/src/tblite/xtb/h0.f90:394:0:

       do img = 1, list%nnl(iat)

Error: enclosing ‘parallel’
/cluster/scratch/sfux/xtb-6.6.1/build/_deps/tblite-src/src/tblite/xtb/h0.f90:476:0:

          do iao = 1, msao(bas%cgto(ish, izp)%ang)

Error: ‘msao’ not specified in enclosing ‘parallel’
/cluster/scratch/sfux/xtb-6.6.1/build/_deps/tblite-src/src/tblite/xtb/h0.f90:472:0:

       do ish = 1, bas%nsh_id(izp)

Error: enclosing ‘parallel’
/cluster/scratch/sfux/xtb-6.6.1/build/_deps/tblite-src/src/tblite/xtb/h0.f90:236:0:

                nao = msao(bas%cgto(jsh, jzp)%ang)

Error: ‘msao’ not specified in enclosing ‘parallel’
/cluster/scratch/sfux/xtb-6.6.1/build/_deps/tblite-src/src/tblite/xtb/h0.f90:215:0:

       do img = 1, list%nnl(iat)

Error: enclosing ‘parallel’
/cluster/scratch/sfux/xtb-6.6.1/build/_deps/tblite-src/src/tblite/xtb/h0.f90:313:0:

             nao = msao(bas%cgto(jsh, izp)%ang)

Error: ‘msao’ not specified in enclosing ‘parallel’
/cluster/scratch/sfux/xtb-6.6.1/build/_deps/tblite-src/src/tblite/xtb/h0.f90:300:0:

       do ish = 1, bas%nsh_id(izp)

Error: enclosing ‘parallel’
make[2]: *** [_deps/tblite-build/CMakeFiles/tblite-lib.dir/build.make:1573: _deps/tblite-build/CMakeFiles/tblite-lib.dir/src/tblite/xtb/h0.f90.o] Error 1
make[2]: Leaving directory '/cluster/scratch/sfux/xtb-6.6.1/build'
make[1]: *** [CMakeFiles/Makefile2:2507: _deps/tblite-build/CMakeFiles/tblite-lib.dir/all] Error 2
make[1]: Leaving directory '/cluster/scratch/sfux/xtb-6.6.1/build'
make: *** [Makefile:149: all] Error 2
[sfux@eu-login-27 build]$

The make command is executed on a single core (no parallel build). Is this a known issue and is there any resolution for this?

If it helps, then I can also provide the complete logs.

Best regards and thank you for your help

Sam

[awvwgk]

In older GFortran versions (<9) there are issues with the way OpenMP variables are detected, which leads to compile errors. Using a newer GFortran version should fix this.

[samfux84]

@awvwgk : Thank you for your reply.

Please note that the section

"Configure GCC build"

of

https://github.com/grimme-lab/xtb/blob/main/cmake/README.adoc

states:

"xtb can also be compiled with GCC version 8 or later."

This is a bit misleading if XTB requires GCC 9 or newer.

I will try with GCC 11.4.0.

Best regards

Sam

[samfux84]

Compiling XTB 6.6.1 with GCC 11.4.0 worked. Thank you for your help. It would be nice if you could update the documentation which states that XTB can be built with GCC 8, as this is no longer correct.