On Thu, Jul 04, 2019, Francesca Lønstad Bleken wrote:
>
>
>It is CENTOS7 and the following modules loaded
>GCCcore/8.2.0
>icc/2019.1.144-GCC-8.2.0-2.31.1
>iccifort/2019.1.144-GCC-8.2.0-2.31.1
>impi/2018.4.274-iccifort-2019.1.144-GCC-8.2.0-2.31.1
>intel/2019a
>imkl/2019.1.144-iimpi-2019a
>iimpi/2019a
>Python/3.7.2-GCCcore-8.2.0
>OpenMPI/3.1.3-GCC-8.2.0-2.31.1
>netCDF/4.6.2-iimpi-2019a
>netCDF-Fortran/4.4.5-iimpi-2019a
>Perl/5.28.1-GCCcore-8.2.0
>FFTW/3.3.8-intel-2019a
>Boost/1.70.0-iimpi-2019a
>CUDA/10.1.105-GCC-8.2.0-2.31.1
>
>And this is the configure for the serial version. (for mpi I then use -intelmpi, but these errors is before that)
>yes | ./configure -noX11 intel > 01a-config_intel.log
>source amber.sh
>make -j 16 > 01b-make_intel.log
>make install > 01c-makeinstall_intel.log
>make test > 01d-maketest_intel.log
>
>But this is the installation with the fewest errors in the make test I have seen...
I'm not sure what the final sentence means here: do you mean that other
options (e.g. to configure) lead to more errors?
I'm not sure how much test coverage we have for the 2019 Intel
compilers. Try this:
1. go to AMBERHOME/AmberTools/src, and edit the configure_python script.
Find the line that says MINICONDA_VERSION=4.5.12 and change that to
MINICONDA_VERSION=latest. That should fix the problem getting python
configured (but should be unrelated to the QMMM segfaults)
2. Try ./configure -debug -noX11 gnu; make install; make test. We test gnu
compilers a lot, and (as I said before) have not seen reports before of
the type of error you are reported. (Avoid the "-j 16" option to make:
it's possible that there is some bad race condition in the parallel
build that we've not seen.) The -debug option may give a little more
helpful messages when tests fail.
3. Assuming you still get errors, remind us again of exactly which tests
are failing, and post the tracebacks you see.
...thanks...dac
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Received on Fri Jul 05 2019 - 06:00:04 PDT
