Add derecho-gpu machine config

[ma595]

This adds the derecho-GPU machine to the ccs-config/machines external which is a tagged release of https://github.com/ESMCI/ccs_config_cesm corresponding to https://github.com/ESMCI/ccs_config_cesm/releases/tag/ccs_config_cesm0.0.82

This modifies:

• config_batch.xml
• config_machine.xml
• Adds config_compilers.xml Hardcoded paths to NETCDF_PATH and PNETCDF_PATH.

The trick was to put the derecho-gpu machine configuration above the derecho machine. This was because of the NODENAME_REGEX in derecho which autodetects the machine that is being run on. I suspect that commenting out this line might suffice.

It's quite clear that there's a bit of a mismatch between the GPU configuration *.xml files provided (from Will Chapman) and the CIME build system we're using. More investigation is required. I copied only the relevant content from the files and the configuration for derecho's gpus seems to build, with a few caveats:

Even after loading the following module set:

module --force purge
module load cesmdev/1.0 ncarenv/23.06 craype/2.7.20 intel/2023.0.0 mkl/2023.0.0 ncarcompilers/1.0.0
module load cmake/3.26.3 cray-mpich/8.1.25 hdf5-mpi/1.12.2 netcdf-mpi/4.9.2 parallel-netcdf/1.12.3
module load parallelio/2.6.2 esmf/8.6.0b04 cuda

NETCDF could not be found. This is because in the jobs dir:

cmake_macros/CNL.cmake requires NETCDF_DIR.

This is fixed by:

export NETCDF_DIR=/glade/u/apps/derecho/23.06/spack/opt/spack/netcdf/4.9.2/cray-mpich/8.1.25/oneapi/2023.0.0/wzol

I also hardcoded some paths for debugging purposes.

Before merging:

• Fix hardcoded paths
• Understand more about build system
• Check whether config_compilers.xml is used? This might be the way to fix the below.
• Test execution (unable to currently due to exhausting project GPU resources)

Test as follows:

source ./env.sh # with above environment modules loaded
cd ~/CAM/cime/scripts
./create_newcase --case ~/jobs/CAM_column_GPU-1 --compset FMTHIST --res ne30pg3_ne30pg3_mg17 --project USTN0009 --machine derecho-gpu
cd ~/jobs/CAM_column_GPU-1
export NETCDF_DIR=/glade/u/apps/derecho/23.06/spack/opt/spack/netcdf/4.9.2/cray-mpich/8.1.25/oneapi/2023.0.0/wzol 
./case.setup
./case.build

>>>grep -ri "config_compilers.xml" .

./env_case.xml:    <entry id="COMPILERS_SPEC_FILE" value="$SRCROOT/ccs_config/machines/config_compilers.xml">
./LockedFiles/env_case.xml:    <entry id="COMPILERS_SPEC_FILE" value="$SRCROOT/ccs_config/machines/config_compilers.xml">

[ma595]

Quick update.

New derecho-gpu machine works with case.submit, during testing I did the following in jobs dir.

./xmlchange DEBUG=False # True is the default anyway
./xmlchange JOB_QUEUE=develop
./xmlchange JOB_WALLCLOCK_TIME=00:30:00

The fix involved removing the compilers file and adding the cmake/derecho-gpu.cmake file. The config_batch.xml has also been given some sensible defaults (CAM was silently failing initially indicating OOM errors - if memory is unspecified its default is too low). In theory, number of gpus can also be set with xmlchange NGPUS_PER_NODE=4, but this is yet to be tested. I modified gw_nlgw.F90 to use 4 gpus (a hardcoded value) initially, and this ran for 30 mins.

• Test ./xmlchange NGPUS_PER_NODE=4

I suspect that this xmlchange doesnt make sense.

[ma595]

Returning to this after a break:

Some useful tips for future:

During development I tested with the following:

qinteractive --nchunks 1 --ncpus 64 --ngpus 2 --mem 235G @derecho -A USTN0009 -l walltime=01:00:00

Checked how to run resubmit jobs - I believe jack ran 6 monthly jobs?
main queue should give you access to gpus
But it seems like I was previously running across 64 nodes with 1 process per node!

Trying again:
Hardcoded -ngpus=4 (this is what Will has done previously) - I tried to set NGPUS_PER_NODE as a configurable option but this led to issues. Setting this in the config_machines.xml leads to error.

Further observations

• Negative refers to nodes. (-4) is 4 nodes.

./create_newcase --case ~/jobs/CAM_column_GPU-12 --compset FMTHIST --res ne30pg3_ne30pg3_mg17 --project USTN0009 --machine derecho
./xmlchange NTASKS=64
./xmlchange JOB_WALLCLOCK_TIME=00:45:00
./xmlchange JOB_QUEUE=main
./case.setup
./case.build # about 5 mins

Approach

• Run interactive job on 64 processors on gpu node with Single column GW ML emulation enabled.
• Run single node job - 64 processors using case.submit
• Run 4 node job for 1 hour to get timings.
• Restart for x number of months - 4 hour jobs?

Timings

Single node run

65 timesteps in 40 mins using 64 processors on a single gpudev node.

Debug

Attempting 2. we are not running on a GPU - cannot find id 0 when count is 0 error. Attempting to change NGPUS_PER_NODE led to no change. Get division by zero because MAX_CPUTASKS_PER_GPU_NODE is set to 0 - error in L279 of /glade/u/home/matta/CAM/cime/CIME/case/case.py. Issue is that NGPUS_PER_NODE is not set. Therefore MAX_CPUTASKS_PER_GPU_NODE is unset. Manually forced by setting MAX_CPUTASKS_PER_GPU_NODE in env_mach_pes.xml and then NGPUS_PER_NODE would get set.

Debug 2

qstat -x -f 2449906 | sed -n '/exec_vnode/,/Resource_List/p' | tr '+' '\n' | sed 's/[()]//g'
shows that we have 4 gpus per node.
-l place=scatter:excl
mps
./xmlchange --subgroup case.run BATCH_COMMAND_FLAGS="-q main -l walltime=01:00:00 -A USTN0009 -l job_priority="regular" -l place=scatter:excl"
modify in config_batch.xml
unsetting CUDA_VISIBLE_DEVICES seemed to do the trick.

[ma595]

From https://ncar-hpc-docs.readthedocs.io/en/latest/compute-systems/derecho/#job-scripts

Single-socket nodes, 64 cores per socket
512 GB DDR4 memory per node
4 NVIDIA 1.41 GHz A100 Tensor Core GPUs per node
600 GB/s NVIDIA NVLink GPU interconnect