heatherkellyucl

Having an extra test job submitted using the central install on Young, just in case. (Worked).

Variety of job sizes also in the queue so can have a vague benchmark of up to and including 5 nodes.

This is also current - we have the binaries but haven't installed yet. Should try with the static binaries first because of the OpenMPI issue.

We have a non-ideal install of this as `orca/5.0.4-sbindist` using `mpi/openmpi/4.1.1/gnu-4.9.2` which works multi-node now that the module sets `OMPI_MCA_btl=vader`. If we have an openmpi 4.1.1 using a more ideal...

@cschran No, this version will be in our first Spack deployment of packages, but we need to build the rest of the initial set of packages alongside this one.

You would start by making a new version of the build script called `yambo-5.2_install` that is updated for Yambo 5.2, and with the compiler changes if we decide we need...

`package_version="5.0.1"` needs updating, and possibly this part: ``` _env_setup() { module purge require gcc-libs require compilers/intel/2017/update4 require mpi/intel/2017/update3/intel ```

Requestor wants to use it with abinit so we probably need `compilers/intel/2018/update3` and `mpi/intel/2018/update3/intel` to match the existing abinit module (note, some bad MKL bugs with Intel 2018, it might...

Something netcdf is wrong: ``` /tmp/yambo-build.99T9xiPgbo/yambo-5.2.0/lib/libcommunicate.a(com_utilities_netcdf.o): In function `of_netcdf_shadow_real_': /tmp/yambo-build.99T9xiPgbo/yambo-5.2.0/src/communicate/com_utilities_netcdf.f90:84: undefined reference to `def_variable_bulk_' /tmp/yambo-build.99T9xiPgbo/yambo-5.2.0/src/communicate/com_utilities_netcdf.f90:85: undefined reference to `def_variable_bulk_' /tmp/yambo-build.99T9xiPgbo/yambo-5.2.0/src/communicate/com_utilities_netcdf.f90:91: undefined reference to `io_variable_bulk_' [ccaedrc@login02 log]$ /tmp/yambo-build.99T9xiPgbo/yambo-5.2.0/lib/libcommunicate.a(com_utilities_netcdf.o): In function `of_netcdf_shadow_char_':...

It does have an Spack recipe at https://github.com/spack/spack/blob/develop/var/spack/repos/builtin/packages/yambo/package.py (but only for 5.1.1 which might not help). They are passing in ``` "--enable-netcdf-hdf5", "--enable-hdf5-compression", "--with-hdf5-libs= "--with-netcdf-path= "--with-netcdff-path= ```