Failure to converge DFT

Sorry to have to tell you this, but you’re right. Running the calculation single-threaded worked with no trouble at all.

I’ll look at the other test failures.

The tests dft-b3lyp, frac-ip-fitting, frac-traverse and scf-guess-read1 all failed with
TypeError: unsupported format string passed to numpy.ndarray.__format__

Tests pywrap-align and pywrap-align-chiral failed because I didn’t have the networkx module installed.

The psi4numpy, python and json-schema-1tests (398-403 and 407-421) didn’t produce an output.dat file. It isn’t clear to me why they failed.

I hope this is useful though it isn’t related to my original problem.

The scf-guess-read1 error reproduced locally on Mac but not on Linux. It has to do with switching over testing machinery. Other tests likely affected. Our CI did catch it, but I neglected to look at its logs. Investigating …

@ajs I tried to reproduce your CO2 troubles with my cluster’s version of Psi, which was last updated May 7. Even with 6 threads, CO2 works fine for me. There may have been a bug introduced after then but before May 22. Still, debugging threading problems is far beyond my skillset, so I’ll leave this to our more senior devs. Good luck.

I have a fix in for the test cases (https://github.com/MolSSI/QCElemental/pull/67), though that won’t propagate instantly to psi4. Thanks for the alert.

I’ve run the co2 with 1 and 6 threads on a recent psi4 on Linux and the output files and fchk files match to a comfortable number of decimals. Could you send the below, perhaps, and I’ll see if anything looks suspicious?

conda list
python -c "import numpy;print(numpy.version.version)"
ldd -v <objdir>/stage/lib/psi4/core<tab-complete>  # on linux
otool -L <objdir>/stage/lib/psi4/core<tab-complete>  # on mac

I don’t have conda.

 $ python -c "import numpy;print(numpy.version.version)"
1.13.3
 $ ldd -v build2/stage/lib/psi4/core.cpython-36m-x86_64-linux-gnu.so 
	linux-vdso.so.1 (0x00007ffc0615b000)
	libdl.so.2 => /lib/x86_64-linux-gnu/libdl.so.2 (0x00007f233f3d1000)
	libopenblas.so.0 => /usr/lib/x86_64-linux-gnu/libopenblas.so.0 (0x00007f233d12b000)
	libgomp.so.1 => /usr/lib/x86_64-linux-gnu/libgomp.so.1 (0x00007f233cefc000)
	libpthread.so.0 => /lib/x86_64-linux-gnu/libpthread.so.0 (0x00007f233ccdd000)
	libstdc++.so.6 => /usr/lib/x86_64-linux-gnu/libstdc++.so.6 (0x00007f233c954000)
	libm.so.6 => /lib/x86_64-linux-gnu/libm.so.6 (0x00007f233c5b6000)
	libgcc_s.so.1 => /lib/x86_64-linux-gnu/libgcc_s.so.1 (0x00007f233c39e000)
	libc.so.6 => /lib/x86_64-linux-gnu/libc.so.6 (0x00007f233bfad000)
	/lib64/ld-linux-x86-64.so.2 (0x00007f23455cd000)
	libgfortran.so.4 => /usr/lib/x86_64-linux-gnu/libgfortran.so.4 (0x00007f233bbce000)
	libquadmath.so.0 => /usr/lib/x86_64-linux-gnu/libquadmath.so.0 (0x00007f233b98e000)

	Version information:
	build2/stage/lib/psi4/core.cpython-36m-x86_64-linux-gnu.so:
		libgcc_s.so.1 (GCC_3.0) => /lib/x86_64-linux-gnu/libgcc_s.so.1
		libpthread.so.0 (GLIBC_2.2.5) => /lib/x86_64-linux-gnu/libpthread.so.0
		libgomp.so.1 (OMP_2.0) => /usr/lib/x86_64-linux-gnu/libgomp.so.1
		libgomp.so.1 (GOMP_4.0) => /usr/lib/x86_64-linux-gnu/libgomp.so.1
		libgomp.so.1 (OMP_1.0) => /usr/lib/x86_64-linux-gnu/libgomp.so.1
		libgomp.so.1 (OMP_3.0) => /usr/lib/x86_64-linux-gnu/libgomp.so.1
		libgomp.so.1 (GOMP_1.0) => /usr/lib/x86_64-linux-gnu/libgomp.so.1
		libgomp.so.1 (GOMP_2.0) => /usr/lib/x86_64-linux-gnu/libgomp.so.1
		libm.so.6 (GLIBC_2.2.5) => /lib/x86_64-linux-gnu/libm.so.6
		libc.so.6 (GLIBC_2.16) => /lib/x86_64-linux-gnu/libc.so.6
		libc.so.6 (GLIBC_2.4) => /lib/x86_64-linux-gnu/libc.so.6
		libc.so.6 (GLIBC_2.3.4) => /lib/x86_64-linux-gnu/libc.so.6
		libc.so.6 (GLIBC_2.14) => /lib/x86_64-linux-gnu/libc.so.6
		libc.so.6 (GLIBC_2.2.5) => /lib/x86_64-linux-gnu/libc.so.6
		libdl.so.2 (GLIBC_2.2.5) => /lib/x86_64-linux-gnu/libdl.so.2
		libstdc++.so.6 (GLIBCXX_3.4.14) => /usr/lib/x86_64-linux-gnu/libstdc++.so.6
		libstdc++.so.6 (GLIBCXX_3.4.18) => /usr/lib/x86_64-linux-gnu/libstdc++.so.6
		libstdc++.so.6 (CXXABI_1.3.1) => /usr/lib/x86_64-linux-gnu/libstdc++.so.6
		libstdc++.so.6 (CXXABI_1.3.8) => /usr/lib/x86_64-linux-gnu/libstdc++.so.6
		libstdc++.so.6 (GLIBCXX_3.4.19) => /usr/lib/x86_64-linux-gnu/libstdc++.so.6
		libstdc++.so.6 (CXXABI_1.3.5) => /usr/lib/x86_64-linux-gnu/libstdc++.so.6
		libstdc++.so.6 (GLIBCXX_3.4.22) => /usr/lib/x86_64-linux-gnu/libstdc++.so.6
		libstdc++.so.6 (GLIBCXX_3.4.11) => /usr/lib/x86_64-linux-gnu/libstdc++.so.6
		libstdc++.so.6 (CXXABI_1.3.3) => /usr/lib/x86_64-linux-gnu/libstdc++.so.6
		libstdc++.so.6 (GLIBCXX_3.4.15) => /usr/lib/x86_64-linux-gnu/libstdc++.so.6
		libstdc++.so.6 (GLIBCXX_3.4.9) => /usr/lib/x86_64-linux-gnu/libstdc++.so.6
		libstdc++.so.6 (CXXABI_1.3) => /usr/lib/x86_64-linux-gnu/libstdc++.so.6
		libstdc++.so.6 (GLIBCXX_3.4.20) => /usr/lib/x86_64-linux-gnu/libstdc++.so.6
		libstdc++.so.6 (GLIBCXX_3.4) => /usr/lib/x86_64-linux-gnu/libstdc++.so.6
		libstdc++.so.6 (GLIBCXX_3.4.21) => /usr/lib/x86_64-linux-gnu/libstdc++.so.6
		libstdc++.so.6 (CXXABI_1.3.9) => /usr/lib/x86_64-linux-gnu/libstdc++.so.6
	/lib/x86_64-linux-gnu/libdl.so.2:
		ld-linux-x86-64.so.2 (GLIBC_PRIVATE) => /lib64/ld-linux-x86-64.so.2
		libc.so.6 (GLIBC_PRIVATE) => /lib/x86_64-linux-gnu/libc.so.6
		libc.so.6 (GLIBC_2.4) => /lib/x86_64-linux-gnu/libc.so.6
		libc.so.6 (GLIBC_2.2.5) => /lib/x86_64-linux-gnu/libc.so.6
	/usr/lib/x86_64-linux-gnu/libopenblas.so.0:
		libgfortran.so.4 (GFORTRAN_7) => /usr/lib/x86_64-linux-gnu/libgfortran.so.4
		libm.so.6 (GLIBC_2.2.5) => /lib/x86_64-linux-gnu/libm.so.6
		libpthread.so.0 (GLIBC_2.2.5) => /lib/x86_64-linux-gnu/libpthread.so.0
		libpthread.so.0 (GLIBC_2.3.2) => /lib/x86_64-linux-gnu/libpthread.so.0
		libc.so.6 (GLIBC_2.4) => /lib/x86_64-linux-gnu/libc.so.6
		libc.so.6 (GLIBC_2.7) => /lib/x86_64-linux-gnu/libc.so.6
		libc.so.6 (GLIBC_2.3.2) => /lib/x86_64-linux-gnu/libc.so.6
		libc.so.6 (GLIBC_2.6) => /lib/x86_64-linux-gnu/libc.so.6
		libc.so.6 (GLIBC_2.2.5) => /lib/x86_64-linux-gnu/libc.so.6
		libc.so.6 (GLIBC_2.3.4) => /lib/x86_64-linux-gnu/libc.so.6
	/usr/lib/x86_64-linux-gnu/libgomp.so.1:
		libdl.so.2 (GLIBC_2.2.5) => /lib/x86_64-linux-gnu/libdl.so.2
		libpthread.so.0 (GLIBC_2.3.4) => /lib/x86_64-linux-gnu/libpthread.so.0
		libpthread.so.0 (GLIBC_2.2.5) => /lib/x86_64-linux-gnu/libpthread.so.0
		libc.so.6 (GLIBC_2.3) => /lib/x86_64-linux-gnu/libc.so.6
		libc.so.6 (GLIBC_2.14) => /lib/x86_64-linux-gnu/libc.so.6
		libc.so.6 (GLIBC_2.4) => /lib/x86_64-linux-gnu/libc.so.6
		libc.so.6 (GLIBC_2.6) => /lib/x86_64-linux-gnu/libc.so.6
		libc.so.6 (GLIBC_2.17) => /lib/x86_64-linux-gnu/libc.so.6
		libc.so.6 (GLIBC_2.3.4) => /lib/x86_64-linux-gnu/libc.so.6
		libc.so.6 (GLIBC_2.2.5) => /lib/x86_64-linux-gnu/libc.so.6
	/lib/x86_64-linux-gnu/libpthread.so.0:
		ld-linux-x86-64.so.2 (GLIBC_2.2.5) => /lib64/ld-linux-x86-64.so.2
		ld-linux-x86-64.so.2 (GLIBC_PRIVATE) => /lib64/ld-linux-x86-64.so.2
		libc.so.6 (GLIBC_2.14) => /lib/x86_64-linux-gnu/libc.so.6
		libc.so.6 (GLIBC_2.3.2) => /lib/x86_64-linux-gnu/libc.so.6
		libc.so.6 (GLIBC_2.4) => /lib/x86_64-linux-gnu/libc.so.6
		libc.so.6 (GLIBC_2.2.5) => /lib/x86_64-linux-gnu/libc.so.6
		libc.so.6 (GLIBC_PRIVATE) => /lib/x86_64-linux-gnu/libc.so.6
	/usr/lib/x86_64-linux-gnu/libstdc++.so.6:
		libm.so.6 (GLIBC_2.2.5) => /lib/x86_64-linux-gnu/libm.so.6
		ld-linux-x86-64.so.2 (GLIBC_2.3) => /lib64/ld-linux-x86-64.so.2
		libgcc_s.so.1 (GCC_4.2.0) => /lib/x86_64-linux-gnu/libgcc_s.so.1
		libgcc_s.so.1 (GCC_3.3) => /lib/x86_64-linux-gnu/libgcc_s.so.1
		libgcc_s.so.1 (GCC_3.0) => /lib/x86_64-linux-gnu/libgcc_s.so.1
		libc.so.6 (GLIBC_2.14) => /lib/x86_64-linux-gnu/libc.so.6
		libc.so.6 (GLIBC_2.4) => /lib/x86_64-linux-gnu/libc.so.6
		libc.so.6 (GLIBC_2.18) => /lib/x86_64-linux-gnu/libc.so.6
		libc.so.6 (GLIBC_2.16) => /lib/x86_64-linux-gnu/libc.so.6
		libc.so.6 (GLIBC_2.3) => /lib/x86_64-linux-gnu/libc.so.6
		libc.so.6 (GLIBC_2.3.4) => /lib/x86_64-linux-gnu/libc.so.6
		libc.so.6 (GLIBC_2.17) => /lib/x86_64-linux-gnu/libc.so.6
		libc.so.6 (GLIBC_2.3.2) => /lib/x86_64-linux-gnu/libc.so.6
		libc.so.6 (GLIBC_2.2.5) => /lib/x86_64-linux-gnu/libc.so.6
	/lib/x86_64-linux-gnu/libm.so.6:
		ld-linux-x86-64.so.2 (GLIBC_PRIVATE) => /lib64/ld-linux-x86-64.so.2
		libc.so.6 (GLIBC_2.4) => /lib/x86_64-linux-gnu/libc.so.6
		libc.so.6 (GLIBC_2.2.5) => /lib/x86_64-linux-gnu/libc.so.6
		libc.so.6 (GLIBC_PRIVATE) => /lib/x86_64-linux-gnu/libc.so.6
	/lib/x86_64-linux-gnu/libgcc_s.so.1:
		libc.so.6 (GLIBC_2.14) => /lib/x86_64-linux-gnu/libc.so.6
		libc.so.6 (GLIBC_2.2.5) => /lib/x86_64-linux-gnu/libc.so.6
	/lib/x86_64-linux-gnu/libc.so.6:
		ld-linux-x86-64.so.2 (GLIBC_2.3) => /lib64/ld-linux-x86-64.so.2
		ld-linux-x86-64.so.2 (GLIBC_PRIVATE) => /lib64/ld-linux-x86-64.so.2
	/usr/lib/x86_64-linux-gnu/libgfortran.so.4:
		libm.so.6 (GLIBC_2.27) => /lib/x86_64-linux-gnu/libm.so.6
		libm.so.6 (GLIBC_2.2.5) => /lib/x86_64-linux-gnu/libm.so.6
		libgcc_s.so.1 (GCC_4.2.0) => /lib/x86_64-linux-gnu/libgcc_s.so.1
		libgcc_s.so.1 (GCC_3.0) => /lib/x86_64-linux-gnu/libgcc_s.so.1
		libgcc_s.so.1 (GCC_3.3) => /lib/x86_64-linux-gnu/libgcc_s.so.1
		libgcc_s.so.1 (GCC_4.3.0) => /lib/x86_64-linux-gnu/libgcc_s.so.1
		libquadmath.so.0 (QUADMATH_1.0) => /usr/lib/x86_64-linux-gnu/libquadmath.so.0
		libc.so.6 (GLIBC_2.6) => /lib/x86_64-linux-gnu/libc.so.6
		libc.so.6 (GLIBC_2.14) => /lib/x86_64-linux-gnu/libc.so.6
		libc.so.6 (GLIBC_2.7) => /lib/x86_64-linux-gnu/libc.so.6
		libc.so.6 (GLIBC_2.4) => /lib/x86_64-linux-gnu/libc.so.6
		libc.so.6 (GLIBC_2.17) => /lib/x86_64-linux-gnu/libc.so.6
		libc.so.6 (GLIBC_2.3.4) => /lib/x86_64-linux-gnu/libc.so.6
		libc.so.6 (GLIBC_2.2.5) => /lib/x86_64-linux-gnu/libc.so.6
		libc.so.6 (GLIBC_2.3) => /lib/x86_64-linux-gnu/libc.so.6
	/usr/lib/x86_64-linux-gnu/libquadmath.so.0:
		libc.so.6 (GLIBC_2.3) => /lib/x86_64-linux-gnu/libc.so.6
		libc.so.6 (GLIBC_2.14) => /lib/x86_64-linux-gnu/libc.so.6
		libc.so.6 (GLIBC_2.3.4) => /lib/x86_64-linux-gnu/libc.so.6
		libc.so.6 (GLIBC_2.4) => /lib/x86_64-linux-gnu/libc.so.6
		libc.so.6 (GLIBC_2.10) => /lib/x86_64-linux-gnu/libc.so.6
		libc.so.6 (GLIBC_2.2.5) => /lib/x86_64-linux-gnu/libc.so.6
		libm.so.6 (GLIBC_2.23) => /lib/x86_64-linux-gnu/libm.so.6
		libm.so.6 (GLIBC_2.2.5) => /lib/x86_64-linux-gnu/libm.so.6

Aha, openblas. There’s different ways of building openblas, but the summary is that it does not play nicely with Psi4 (gory supporting details; deeply buried warning)).

MKL is the only threaded BLAS/LAPACK we have confidence in and test regularly. Fortunately, one can get it for free through conda, either the pre-compiled conda package or to link against if you build psi yourself (options). Please let me know if I can offer advice on how to proceed.

The procedure for compiling from source under conda given in the options link in the previous post works nicely and builds psi4-core, but it doesn’t appear to produce an executable or even a bin directory. How do I run the program? Do I have to run make install?

When I compile from source on my Mac, the executable is in objdir/stage/bin.

So it is. Thank you.

Just to make sure - are you able to use Psi to get reliable answers, even with threading, or is there still an issue? If things look fine to you, I can mark the topic as solved.

Same for me.

Compiled from source psi4 passes all tests, but with multi-process routines such as psi4 -n 16 the energy raises widely.
It was started after updating Fedora 30 from Fedora 28. Code was compiled with Intel’s MKL with the following script:

source /opt/intel/bin/compilervars.sh intel64
source /opt/intel/mkl/bin/mklvars.sh intel64 ilp64
cmake \
  -H. \
  -Bbuild  \
  -DMAX_AM_ERI=7 \
  -DCMAKE_BUILD_TYPE=release \
  -DENABLE_OPENMP=ON \
  -DOpenMP_LIBRARY_DIRS=/opt/intel/compilers_and_libraries_2019.0.117/linux/compiler/lib/intel64 \
  -Dpybind11_DIR=/usr \
  -DENABLE_ambit=ON \
  -DBLAS_TYPE=MKL \
  -DLAPACK_TYPE=MKL \
  -DPYTHON_EXECUTABLE=/usr/bin/python3.7 \
  -DPYTHON_LIBRARY="/usr/lib64/libpython3.7m.so.1.0" \
  -DPYTHON_INCLUDE_DIR="/usr/include/python3.7m" \
  -DENABLE_CheMPS2=OFF \
  -DENABLE_PCMSolver=ON \
  -DBUILD_SHARED_LIBS=ON \
  -DENABLE_XHOST=ON \
  -DENABLE_SCALAPACK=OFF \
  -DENABLE_GPU_DFCC=OFF \
  -DENABLE_simint=ON \
  -DSIMINT_VECTOR=avx \
  -DENABLE_v2rdm_casscf=OFF \
  -DENABLE_dkh=ON

From Conda repo Psi4 works nicely, but not so fast as compiled on my host.

@MadChem Just to be safe, can you run the same commands @loriab suggested for debug purposes here?

Replying to jmisiewicz’s 29 May post: yes, Psi4 seems to be working for me now, with or without threading. It passes all the tests except for the last few groups, which don’t seem to produce any output, and it produces sensible results from my own data.

Also, are you confident you want ilp64, not lp64?

What’s the arch and instruction sets for your box? I’m interested in cases where the conda pkg performs suboptimally. If it’s an Intel chip, can maybe add an optimization branch.

Ok, numpy version 1.16.3 from Fedora 30 repos.

ldd -v stage/lib/psi4/core.cpython-37m-x86_64-linux-gnu.so 
	linux-vdso.so.1 (0x00007ffe557f1000)
	libgg.so.1 => /home/madchem/archbuild/psi4/psi4/build/stage/lib/psi4/../libgg.so.1 (0x00007f598e3dc000)
	libxc.so.5 => /home/madchem/archbuild/psi4/psi4/build/stage/lib/psi4/../libxc.so.5 (0x00007f598ddf7000)
	libderiv.so => /home/madchem/archbuild/psi4/psi4/build/stage/lib/psi4/../libderiv.so (0x00007f598a98d000)
	libint.so => /home/madchem/archbuild/psi4/psi4/build/stage/lib/psi4/../libint.so (0x00007f59899ad000)
	libsimint.so => /home/madchem/archbuild/psi4/psi4/build/stage/lib/psi4/../libsimint.so (0x00007f5987ccb000)
	libpcm.so.1 => /home/madchem/archbuild/psi4/psi4/build/stage/lib/psi4/../libpcm.so.1 (0x00007f5981749000)
	libz.so.1 => /lib64/libz.so.1 (0x00007f59816f4000)
	libambit.so => /home/madchem/archbuild/psi4/psi4/build/stage/lib/psi4/../libambit.so (0x00007f5981664000)
	libmkl_rt.so => /opt/intel/compilers_and_libraries_2019.0.117/linux/mkl/lib/intel64/libmkl_rt.so (0x00007f5980f99000)
	libiomp5.so => /opt/intel/compilers_and_libraries_2019.0.117/linux/compiler/lib/intel64_lin/libiomp5.so (0x00007f5980bb6000)
	libgomp.so.1 => /lib64/libgomp.so.1 (0x00007f5980b7c000)
	libpthread.so.0 => /lib64/libpthread.so.0 (0x00007f5980b59000)
	libdl.so.2 => /lib64/libdl.so.2 (0x00007f5980b53000)
	libm.so.6 => /lib64/libm.so.6 (0x00007f5980a0d000)
	libstdc++.so.6 => /lib64/libstdc++.so.6 (0x00007f5980814000)
	libgcc_s.so.1 => /lib64/libgcc_s.so.1 (0x00007f59807fa000)
	libc.so.6 => /lib64/libc.so.6 (0x00007f5980634000)
	libgfortran.so.5 => /lib64/libgfortran.so.5 (0x00007f5980393000)
	libquadmath.so.0 => /lib64/libquadmath.so.0 (0x00007f5980349000)
	libhdf5.so.10 => /lib64/libhdf5.so.10 (0x00007f598007a000)
	/lib64/ld-linux-x86-64.so.2 (0x00007f598fbac000)
	libsz.so.2 => /lib64/libsz.so.2 (0x00007f5980075000)
	libaec.so.0 => /lib64/libaec.so.0 (0x00007f598006b000)

	Version information:
	stage/lib/psi4/core.cpython-37m-x86_64-linux-gnu.so:
		libgcc_s.so.1 (GCC_3.0) => /lib64/libgcc_s.so.1
		libpthread.so.0 (GLIBC_2.2.5) => /lib64/libpthread.so.0
		libm.so.6 (GLIBC_2.2.5) => /lib64/libm.so.6
		libm.so.6 (GLIBC_2.29) => /lib64/libm.so.6
		libiomp5.so (VERSION) => /opt/intel/compilers_and_libraries_2019.0.117/linux/compiler/lib/intel64_lin/libiomp5.so
		libgomp.so.1 (GOMP_4.5) => /lib64/libgomp.so.1
		libc.so.6 (GLIBC_2.3) => /lib64/libc.so.6
		libc.so.6 (GLIBC_2.7) => /lib64/libc.so.6
		libc.so.6 (GLIBC_2.14) => /lib64/libc.so.6
		libc.so.6 (GLIBC_2.2.5) => /lib64/libc.so.6
		libdl.so.2 (GLIBC_2.2.5) => /lib64/libdl.so.2
		libstdc++.so.6 (GLIBCXX_3.4.14) => /lib64/libstdc++.so.6
		libstdc++.so.6 (GLIBCXX_3.4.18) => /lib64/libstdc++.so.6
		libstdc++.so.6 (CXXABI_1.3.1) => /lib64/libstdc++.so.6
		libstdc++.so.6 (CXXABI_1.3.8) => /lib64/libstdc++.so.6
		libstdc++.so.6 (GLIBCXX_3.4.19) => /lib64/libstdc++.so.6
		libstdc++.so.6 (CXXABI_1.3.5) => /lib64/libstdc++.so.6
		libstdc++.so.6 (GLIBCXX_3.4.22) => /lib64/libstdc++.so.6
		libstdc++.so.6 (GLIBCXX_3.4.26) => /lib64/libstdc++.so.6
		libstdc++.so.6 (GLIBCXX_3.4.11) => /lib64/libstdc++.so.6
		libstdc++.so.6 (CXXABI_1.3.3) => /lib64/libstdc++.so.6
		libstdc++.so.6 (GLIBCXX_3.4.15) => /lib64/libstdc++.so.6
		libstdc++.so.6 (GLIBCXX_3.4.9) => /lib64/libstdc++.so.6
		libstdc++.so.6 (CXXABI_1.3) => /lib64/libstdc++.so.6
		libstdc++.so.6 (GLIBCXX_3.4.20) => /lib64/libstdc++.so.6
		libstdc++.so.6 (GLIBCXX_3.4) => /lib64/libstdc++.so.6
		libstdc++.so.6 (GLIBCXX_3.4.21) => /lib64/libstdc++.so.6
		libstdc++.so.6 (CXXABI_1.3.9) => /lib64/libstdc++.so.6
	/home/madchem/archbuild/psi4/psi4/build/stage/lib/psi4/../libgg.so.1:
		libc.so.6 (GLIBC_2.16) => /lib64/libc.so.6
		libc.so.6 (GLIBC_2.2.5) => /lib64/libc.so.6
	/home/madchem/archbuild/psi4/psi4/build/stage/lib/psi4/../libxc.so.5:
		libc.so.6 (GLIBC_2.7) => /lib64/libc.so.6
		libc.so.6 (GLIBC_2.14) => /lib64/libc.so.6
		libc.so.6 (GLIBC_2.2.5) => /lib64/libc.so.6
	/home/madchem/archbuild/psi4/psi4/build/stage/lib/psi4/../libderiv.so:
		libc.so.6 (GLIBC_2.2.5) => /lib64/libc.so.6
	/home/madchem/archbuild/psi4/psi4/build/stage/lib/psi4/../libint.so:
		libc.so.6 (GLIBC_2.2.5) => /lib64/libc.so.6
	/home/madchem/archbuild/psi4/psi4/build/stage/lib/psi4/../libsimint.so:
		libc.so.6 (GLIBC_2.14) => /lib64/libc.so.6
		libc.so.6 (GLIBC_2.2.5) => /lib64/libc.so.6
	/home/madchem/archbuild/psi4/psi4/build/stage/lib/psi4/../libpcm.so.1:
		libgcc_s.so.1 (GCC_3.0) => /lib64/libgcc_s.so.1
		libgfortran.so.5 (GFORTRAN_8) => /lib64/libgfortran.so.5
		libc.so.6 (GLIBC_2.14) => /lib64/libc.so.6
		libc.so.6 (GLIBC_2.2.5) => /lib64/libc.so.6
		libm.so.6 (GLIBC_2.29) => /lib64/libm.so.6
		libm.so.6 (GLIBC_2.2.5) => /lib64/libm.so.6
		libstdc++.so.6 (GLIBCXX_3.4.20) => /lib64/libstdc++.so.6
		libstdc++.so.6 (CXXABI_1.3.8) => /lib64/libstdc++.so.6
		libstdc++.so.6 (GLIBCXX_3.4.26) => /lib64/libstdc++.so.6
		libstdc++.so.6 (CXXABI_1.3.1) => /lib64/libstdc++.so.6
		libstdc++.so.6 (GLIBCXX_3.4.11) => /lib64/libstdc++.so.6
		libstdc++.so.6 (GLIBCXX_3.4.9) => /lib64/libstdc++.so.6
		libstdc++.so.6 (GLIBCXX_3.4.14) => /lib64/libstdc++.so.6
		libstdc++.so.6 (GLIBCXX_3.4.21) => /lib64/libstdc++.so.6
		libstdc++.so.6 (CXXABI_1.3) => /lib64/libstdc++.so.6
		libstdc++.so.6 (GLIBCXX_3.4) => /lib64/libstdc++.so.6
	/lib64/libz.so.1:
		libc.so.6 (GLIBC_2.14) => /lib64/libc.so.6
		libc.so.6 (GLIBC_2.4) => /lib64/libc.so.6
		libc.so.6 (GLIBC_2.2.5) => /lib64/libc.so.6
		libc.so.6 (GLIBC_2.3.4) => /lib64/libc.so.6
	/home/madchem/archbuild/psi4/psi4/build/stage/lib/psi4/../libambit.so:
		libgcc_s.so.1 (GCC_3.0) => /lib64/libgcc_s.so.1
		libm.so.6 (GLIBC_2.2.5) => /lib64/libm.so.6
		libm.so.6 (GLIBC_2.29) => /lib64/libm.so.6
		libiomp5.so (VERSION) => /opt/intel/compilers_and_libraries_2019.0.117/linux/compiler/lib/intel64_lin/libiomp5.so
		libc.so.6 (GLIBC_2.14) => /lib64/libc.so.6
		libc.so.6 (GLIBC_2.2.5) => /lib64/libc.so.6
		libstdc++.so.6 (GLIBCXX_3.4.14) => /lib64/libstdc++.so.6
		libstdc++.so.6 (GLIBCXX_3.4.26) => /lib64/libstdc++.so.6
		libstdc++.so.6 (CXXABI_1.3.8) => /lib64/libstdc++.so.6
		libstdc++.so.6 (GLIBCXX_3.4.19) => /lib64/libstdc++.so.6
		libstdc++.so.6 (GLIBCXX_3.4.9) => /lib64/libstdc++.so.6
		libstdc++.so.6 (CXXABI_1.3) => /lib64/libstdc++.so.6
		libstdc++.so.6 (GLIBCXX_3.4) => /lib64/libstdc++.so.6
		libstdc++.so.6 (GLIBCXX_3.4.21) => /lib64/libstdc++.so.6
	/opt/intel/compilers_and_libraries_2019.0.117/linux/mkl/lib/intel64/libmkl_rt.so:
		libdl.so.2 (GLIBC_2.2.5) => /lib64/libdl.so.2
	/opt/intel/compilers_and_libraries_2019.0.117/linux/compiler/lib/intel64_lin/libiomp5.so:
		libdl.so.2 (GLIBC_2.2.5) => /lib64/libdl.so.2
		ld-linux-x86-64.so.2 (GLIBC_2.3) => /lib64/ld-linux-x86-64.so.2
		libc.so.6 (GLIBC_2.6) => /lib64/libc.so.6
		libc.so.6 (GLIBC_2.3.2) => /lib64/libc.so.6
		libc.so.6 (GLIBC_2.4) => /lib64/libc.so.6
		libc.so.6 (GLIBC_2.3.4) => /lib64/libc.so.6
		libc.so.6 (GLIBC_2.3) => /lib64/libc.so.6
		libc.so.6 (GLIBC_2.2.5) => /lib64/libc.so.6
		libpthread.so.0 (GLIBC_2.3.4) => /lib64/libpthread.so.0
		libpthread.so.0 (GLIBC_2.3.2) => /lib64/libpthread.so.0
		libpthread.so.0 (GLIBC_2.2.5) => /lib64/libpthread.so.0
	/lib64/libgomp.so.1:
		libdl.so.2 (GLIBC_2.2.5) => /lib64/libdl.so.2
		libpthread.so.0 (GLIBC_2.3.4) => /lib64/libpthread.so.0
		libpthread.so.0 (GLIBC_2.2.5) => /lib64/libpthread.so.0
		libc.so.6 (GLIBC_2.3) => /lib64/libc.so.6
		libc.so.6 (GLIBC_2.16) => /lib64/libc.so.6
		libc.so.6 (GLIBC_2.14) => /lib64/libc.so.6
		libc.so.6 (GLIBC_2.4) => /lib64/libc.so.6
		libc.so.6 (GLIBC_2.6) => /lib64/libc.so.6
		libc.so.6 (GLIBC_2.17) => /lib64/libc.so.6
		libc.so.6 (GLIBC_2.2.5) => /lib64/libc.so.6
	/lib64/libpthread.so.0:
		ld-linux-x86-64.so.2 (GLIBC_2.2.5) => /lib64/ld-linux-x86-64.so.2
		ld-linux-x86-64.so.2 (GLIBC_PRIVATE) => /lib64/ld-linux-x86-64.so.2
		libc.so.6 (GLIBC_2.7) => /lib64/libc.so.6
		libc.so.6 (GLIBC_2.14) => /lib64/libc.so.6
		libc.so.6 (GLIBC_2.3.2) => /lib64/libc.so.6
		libc.so.6 (GLIBC_2.4) => /lib64/libc.so.6
		libc.so.6 (GLIBC_2.2.5) => /lib64/libc.so.6
		libc.so.6 (GLIBC_PRIVATE) => /lib64/libc.so.6
	/lib64/libdl.so.2:
		ld-linux-x86-64.so.2 (GLIBC_PRIVATE) => /lib64/ld-linux-x86-64.so.2
		libc.so.6 (GLIBC_PRIVATE) => /lib64/libc.so.6
		libc.so.6 (GLIBC_2.4) => /lib64/libc.so.6
		libc.so.6 (GLIBC_2.2.5) => /lib64/libc.so.6
	/lib64/libm.so.6:
		ld-linux-x86-64.so.2 (GLIBC_PRIVATE) => /lib64/ld-linux-x86-64.so.2
		libc.so.6 (GLIBC_2.4) => /lib64/libc.so.6
		libc.so.6 (GLIBC_2.2.5) => /lib64/libc.so.6
		libc.so.6 (GLIBC_PRIVATE) => /lib64/libc.so.6
	/lib64/libstdc++.so.6:
		libm.so.6 (GLIBC_2.2.5) => /lib64/libm.so.6
		ld-linux-x86-64.so.2 (GLIBC_2.3) => /lib64/ld-linux-x86-64.so.2
		libgcc_s.so.1 (GCC_4.2.0) => /lib64/libgcc_s.so.1
		libgcc_s.so.1 (GCC_3.4) => /lib64/libgcc_s.so.1
		libgcc_s.so.1 (GCC_3.3) => /lib64/libgcc_s.so.1
		libgcc_s.so.1 (GCC_3.0) => /lib64/libgcc_s.so.1
		libc.so.6 (GLIBC_2.14) => /lib64/libc.so.6
		libc.so.6 (GLIBC_2.6) => /lib64/libc.so.6
		libc.so.6 (GLIBC_2.4) => /lib64/libc.so.6
		libc.so.6 (GLIBC_2.18) => /lib64/libc.so.6
		libc.so.6 (GLIBC_2.16) => /lib64/libc.so.6
		libc.so.6 (GLIBC_2.3) => /lib64/libc.so.6
		libc.so.6 (GLIBC_2.17) => /lib64/libc.so.6
		libc.so.6 (GLIBC_2.3.2) => /lib64/libc.so.6
		libc.so.6 (GLIBC_2.2.5) => /lib64/libc.so.6
	/lib64/libgcc_s.so.1:
		libc.so.6 (GLIBC_2.14) => /lib64/libc.so.6
		libc.so.6 (GLIBC_2.2.5) => /lib64/libc.so.6
	/lib64/libc.so.6:
		ld-linux-x86-64.so.2 (GLIBC_2.3) => /lib64/ld-linux-x86-64.so.2
		ld-linux-x86-64.so.2 (GLIBC_PRIVATE) => /lib64/ld-linux-x86-64.so.2
	/lib64/libgfortran.so.5:
		ld-linux-x86-64.so.2 (GLIBC_2.3) => /lib64/ld-linux-x86-64.so.2
		libquadmath.so.0 (QUADMATH_1.0) => /lib64/libquadmath.so.0
		libgcc_s.so.1 (GCC_4.2.0) => /lib64/libgcc_s.so.1
		libgcc_s.so.1 (GCC_3.3) => /lib64/libgcc_s.so.1
		libgcc_s.so.1 (GCC_3.0) => /lib64/libgcc_s.so.1
		libgcc_s.so.1 (GCC_4.3.0) => /lib64/libgcc_s.so.1
		libc.so.6 (GLIBC_2.14) => /lib64/libc.so.6
		libc.so.6 (GLIBC_2.4) => /lib64/libc.so.6
		libc.so.6 (GLIBC_2.6) => /lib64/libc.so.6
		libc.so.6 (GLIBC_2.25) => /lib64/libc.so.6
		libc.so.6 (GLIBC_2.7) => /lib64/libc.so.6
		libc.so.6 (GLIBC_2.17) => /lib64/libc.so.6
		libc.so.6 (GLIBC_2.3) => /lib64/libc.so.6
		libc.so.6 (GLIBC_2.3.2) => /lib64/libc.so.6
		libc.so.6 (GLIBC_2.2.5) => /lib64/libc.so.6
		libm.so.6 (GLIBC_2.27) => /lib64/libm.so.6
		libm.so.6 (GLIBC_2.29) => /lib64/libm.so.6
		libm.so.6 (GLIBC_2.2.5) => /lib64/libm.so.6
	/lib64/libquadmath.so.0:
		libgcc_s.so.1 (GCC_3.0) => /lib64/libgcc_s.so.1
		libgcc_s.so.1 (GCC_3.3.1) => /lib64/libgcc_s.so.1
		libc.so.6 (GLIBC_2.3) => /lib64/libc.so.6
		libc.so.6 (GLIBC_2.14) => /lib64/libc.so.6
		libc.so.6 (GLIBC_2.4) => /lib64/libc.so.6
		libc.so.6 (GLIBC_2.10) => /lib64/libc.so.6
		libc.so.6 (GLIBC_2.2.5) => /lib64/libc.so.6
		libm.so.6 (GLIBC_2.23) => /lib64/libm.so.6
		libm.so.6 (GLIBC_2.2.5) => /lib64/libm.so.6
	/lib64/libhdf5.so.10:
		libdl.so.2 (GLIBC_2.2.5) => /lib64/libdl.so.2
		libm.so.6 (GLIBC_2.29) => /lib64/libm.so.6
		libm.so.6 (GLIBC_2.2.5) => /lib64/libm.so.6
		libc.so.6 (GLIBC_2.8) => /lib64/libc.so.6
		libc.so.6 (GLIBC_2.14) => /lib64/libc.so.6
		libc.so.6 (GLIBC_2.4) => /lib64/libc.so.6
		libc.so.6 (GLIBC_2.3) => /lib64/libc.so.6
		libc.so.6 (GLIBC_2.7) => /lib64/libc.so.6
		libc.so.6 (GLIBC_2.3.4) => /lib64/libc.so.6
		libc.so.6 (GLIBC_2.2.5) => /lib64/libc.so.6
	/lib64/libsz.so.2:
		libc.so.6 (GLIBC_2.14) => /lib64/libc.so.6
		libc.so.6 (GLIBC_2.4) => /lib64/libc.so.6
		libc.so.6 (GLIBC_2.2.5) => /lib64/libc.so.6
	/lib64/libaec.so.0:
		libc.so.6 (GLIBC_2.14) => /lib64/libc.so.6
		libc.so.6 (GLIBC_2.2.5) => /lib64/libc.so.6

To @loriab: yes, I want ilp64. It works for me fine. I’m on Intel i5 7600.

Was the GNU compiler used?

You can force it with:

    -DCMAKE_C_COMPILER=icc \
    -DCMAKE_CXX_COMPILER=icpc \
    -DCMAKE_Fortran_COMPILER=ifort \

second @hokru’s catch – it’s very bad to mix threading libraries (gomp/iomp5). Try passing -DOpenMP_CXX_FLAG="-fopenmp=libiomp5" and same for _C_FLAG. May also want to set OpenMP_LIBRARY_DIRS to the dir containing libiomp5.so

Thank you! I shall try it.

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