balston

Kai and myself have been helping a user on Young [IN06562363] get a working GPU build of the latest QUANTUM Espresso and we also have a Myriad user wanting it...

Current latest version is 7.3.1 so updated the title.

My build which has been done on Young is currently running part of the test suite in and interactive session on a Young GPU node with 1 GPU and 4...

I'm currently using the following to build QUANTUM Espresso 7.3.1 on Young. Note the build must be done on a GPU node and not on the login nodes: ``` module...

The test subset I was running has finally finished: ``` All done. ERROR: only 244 out of 246 tests passed (1 skipped). Failed tests in: /lustre/scratch/ccaabaa/Software/QuantumEspresso/qe-7.3.1-GitHub/test-suite/pw_workflow_exx_nscf/ Skipped test in: /lustre/scratch/ccaabaa/Software/QuantumEspresso/qe-7.3.1-GitHub/test-suite/pw_metaGGA/...

I now have a build script for installing into ``` /shared/ucl/apps/quantum-espresso/7.3.1-GPU/nvidia-2022-22.9/ ``` running this on Young,

Build finished without errors so I have a job running as _ccspapp_ to run the test suite on a GPU node using: ``` #$ -pe mpi 4 #$ -l gpu=1...

Job running the test suite finished overnight. The following tests failed: ``` pw_workflow_exx_nscf - uspp-k-restart-1.in (arg(s): 1): **FAILED**. Different sets of data extracted from benchmark and test. Data only in...

I'm getting: ``` GPU acceleration is ACTIVE. 1 visible GPUs per MPI rank GPU-aware MPI enabled Message from routine print_cuda_info: High GPU oversubscription detected. Are you sure this is what...

I successfully ran the failed tests with 2 GPUs so modified the full test job to use 2 GPUs and resubmitted it.