QMCPACK
nexus rmg updates
Please review the developer documentation on the wiki of this project that contains help and requirements.
Proposed changes
- [x] add RMG to ppset known codes
- [X] drive RMG NSCF workflow with Nexus
- [X] drive SD-DMC calculation workflow with Nexus starting with RMG orbitals
What type(s) of changes does this code introduce?
Delete the items that do not apply
- New feature
Does this introduce a breaking change?
- No
What systems has this change been tested on?
- Laptop
Checklist
Update the following with a yes where the items apply. If you're unsure about any of them, don't hesitate to ask. This is simply a reminder of what we are going to look for before merging your code.
- Yes. This PR is up to date with current the current state of 'develop'
- No. Code added or changed in the PR has been clang-formatted
- Yes. This PR adds tests to cover any new code
- Yes. Documentation has been added (if appropriate) : Full nexus example.
I want to have it working with the MSD route as well. However, we can still just create another PR.
Checking on the status of this. It still has [WIP] but does anything still need to be done besides solving the conflict on qmcpack.py?
After the meeting this week I'll give this a by-hand test drive -- we don't run these examples in CI (yet).
It looks like any recent version of RMG should be OK with this.
I built a fresh QMCPACK + NEXUS + RMG environment, but could not get the example workflow to complete. Please can you recheck? It looks like there might be a labeling or file copying issue. If you run the workflow with no preexisting files, does it work? . While the existing 01 example runs fine, the 02 full example here can't find the wave.out.h5 file. I am using the last full release of RMG, v6.1.0:
starting runs:
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
elapsed time 0.0 s memory 122.93 MB
Entering ./runs/RMG/scf 0
writing input files 0 scf
Entering ./runs/RMG/scf 0
sending required files 0 scf
submitting job 0 scf
Entering ./runs/RMG/scf 0
Executing:
export OMP_NUM_THREADS=1
mpirun -np 1 rmg-cpu scf.in
elapsed time 5.0 s memory 385.74 MB
elapsed time 10.0 s memory 743.96 MB
elapsed time 15.1 s memory 619.27 MB
elapsed time 20.1 s memory 643.58 MB
elapsed time 25.1 s memory 122.93 MB
Entering ./runs/RMG/scf 0
copying results 0 scf
Entering ./runs/RMG/scf 0
analyzing 0 scf
elapsed time 30.1 s memory 122.93 MB
Entering ./runs/RMG/nscf-3x3x3 1
writing input files 1 nscf
Entering ./runs/RMG/nscf-3x3x3 1
sending required files 1 nscf
submitting job 1 nscf
Entering ./runs/RMG/nscf-3x3x3 1
Executing:
export OMP_NUM_THREADS=1
mpirun -np 1 rmg-cpu nscf.in
elapsed time 35.2 s memory 333.10 MB
elapsed time 40.2 s memory 621.51 MB
elapsed time 45.2 s memory 122.93 MB
Entering ./runs/RMG/nscf-3x3x3 1
copying results 1 nscf
Entering ./runs/RMG/nscf-3x3x3 1
analyzing 1 nscf
elapsed time 50.3 s memory 122.93 MB
Qmcpack error:
wavefunction file not found:
./runs/RMG/nscf-3x3x3/Waves/wave.out.h5
exiting.
File "/home/pk7/projects/qmc/git_QMCPACK_prckent/qmcpack/nexus/examples/rmg/02_diamond_scf_nscf_optJ123_dmc/./Diamond_full.py", line 219, in <module>
run_project()
File "/home/pk7/projects/qmc/git_QMCPACK_prckent/qmcpack/nexus/lib/nexus.py", line 563, in run_project
pm.run_project()
File "/home/pk7/projects/qmc/git_QMCPACK_prckent/qmcpack/nexus/lib/project_manager.py", line 101, in run_project
self.progress_cascades()
File "/home/pk7/projects/qmc/git_QMCPACK_prckent/qmcpack/nexus/lib/project_manager.py", line 334, in progress_cascades
cascade.progress()
File "/home/pk7/projects/qmc/git_QMCPACK_prckent/qmcpack/nexus/lib/simulation.py", line 1291, in progress
sim.progress(self.simid)
File "/home/pk7/projects/qmc/git_QMCPACK_prckent/qmcpack/nexus/lib/simulation.py", line 1291, in progress
sim.progress(self.simid)
File "/home/pk7/projects/qmc/git_QMCPACK_prckent/qmcpack/nexus/lib/simulation.py", line 1245, in progress
self.get_dependencies()
File "/home/pk7/projects/qmc/git_QMCPACK_prckent/qmcpack/nexus/lib/simulation.py", line 854, in get_dependencies
self.incorporate_result(result_name,result,sim)
File "/home/pk7/projects/qmc/git_QMCPACK_prckent/qmcpack/nexus/lib/qmcpack.py", line 759, in incorporate_result
self.error('wavefunction file not found:\n'+h5file)
File "/home/pk7/projects/qmc/git_QMCPACK_prckent/qmcpack/nexus/lib/generic.py", line 503, in error
error(message,header,exit,trace,logfile=self._logfile)
File "/home/pk7/projects/qmc/git_QMCPACK_prckent/qmcpack/nexus/lib/generic.py", line 138, in error
traceback.print_stack()
Meanwhile:
$ find . -name "wave.out.h5" -exec ls -l {} \;
-rw-r--r-- 1 *** ***** 24585952 Oct 29 09:56 ./runs/RMG/scf/Waves/wave.out.h5
The scf looks OK:
$ find . -name "*.out" -exec tail -n 5 {} \;
quench: [md: 0/100 scf: 4/100 step time: 0.76 scf time: 4.01 secs RMS[dV]: 1.36e-04 ]
quench: [md: 0/100 scf: 5/100 step time: 0.55 scf time: 4.57 secs RMS[dV]: 1.24e-04 ]
quench: [md: 0/100 scf: 6/100 step time: 0.49 scf time: 5.05 secs RMS[dV]: 9.64e-05 ]
quench: [md: 0/100 scf: 7/100 step time: 0.73 scf time: 5.78 secs RMS[dV]: 6.80e-06 ]
Convergence criterion reached: Energy variation (9.00e-10) is lower than threshold (1.00e-09)
but the nscf step simply can't read the file, since it isn't there:
Terminating. at LINE 91 in /scratch/pk7/spack_build_stage/spack-stage-rmgdft-6.1.0-vlcvr2bxjt2nav642q75cvarslrsrkrm/spack-src/RMG/Common/ReadData.cpp.
This might just need a little tuning up. It looks mostly fine and I would like it to end up going in.