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Results tagged with high-performance-computing
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user 5
Questions concerning high performance computing (HPC).
3
votes
1
answer
130
views
Why is my CISD restart failing in PySCF?
A case that works
In my answer to Restarting an FCI calculation in PySCF, I provided a folder full of input and output files that demonstrates saving (as a numpy array) a CI vector from a converged CI …
1
vote
Why is my CISD restart failing in PySCF?
To prioritize other people's questions in search results for unanswered questions, I'm taking this out of the unanswered queue.
I have also promised to put a bounty on this question if someone does an …
5
votes
Accepted
How may I increase the speed of SCF iterations in SIESTA?
Generally one should be very careful on using threaded BLAS libraries together with MPI.
Generally OpenBLAS, MKL, BLIS and other threaded BLAS libraries will maximize the number of threads used.
So if …
- 150
8
votes
1
answer
367
views
How can I build the wheels necessary for a quick installation of PySCFad on a "compute node"?
The following is the procedure I have been following:
Install PySCFad
module load python/3.10 flexiblas libxc/5.1.3 qcint # modify accordingly based on the modules available on your supercomputer
vi …
8
votes
How can I build the wheels necessary for a quick installation of PySCFad on a "compute node"?
I finally got it working!
Explanation of the error
The above procedure installed the "main" branch of "pyscf_properties" rather than the "ad" branch. It seems that due to a requirement not being met, …
2
votes
MPI error in Quantum ESPRESSO during optimization of particularly large molecules
The comment by Pie86:
"Try adding the option -ndiag 1 when running pw.x. It disables parallel diagonalization that raised similar problems in versions <= 7.1 (see gitlab.com/QEF/q-e/-/blob/develop/Do …
5
votes
Why are my HPC calculations not running in SLURM?
"I still didn't see an output from my calculations from the HPC."
This is because your jobs had not yet started. I can see this based on the squeue output that you provided:
JOBID PARTITION NAM …
34
votes
How does the recent Chinese quantum supremacy claim compare with Google's?
"how honest is the Chinese claim of quantum supremacy?"
It's equally (or at least as) honest in comparison to Google's claim.
In a comment to this answer at Quantum Computing Stack Exchange, Craig G …
6
votes
Accepted
Kill or let be: Is this calculation stuck or just very slow?
"I don't know if the calculation is just stuck and wasting compute resources, or if it is actually still working."
When that happens, I log into the compute node and run the top command. On a SLURM …
10
votes
Accepted
How can I run my calculations on a remote server?
Almost all HPC servers use Linux. Therefore, in almost all cases, familiarity with Linux is crucial, especially the basic commands (e.g. ls, cd, mkdir, cp, rm, etc.).
Connecting to the server
Connecti …
4
votes
Accepted
How to increase the number of CPUs in my computer?
Answer to the question in the title
"How to increase the number of CPUs in my computer?"
You can either remove your current i7 microprocessor from the motherboard and replace it with one that has mo …
4
votes
1
answer
208
views
Is PySCF able to print checkpoint files during a CISD calculation?
The problem
I've described how to restart a CISD calculation in my answer to the question: Restarting an FCI calculation in PySCF, but this requires all iterations of the CISD calculation to finish, s …
- 278
1
vote
1
answer
490
views
PySCF: How to do CCSD calculations from an FCIDUMP file in HDF5 format?
Recently my question: Why does CCSD work, but not CCSD(T), after reading an FCIDUMP in PySCF? lead to a bug fix that allows users to do CCSD(T) calculations from an FCIDUMP file in PySCF. That was wit …
- 91
3
votes
2
answers
268
views
Is this "internal error" reproducible when compiling OpenMolcas on other Intel compilers?
The procedure I've been following to build OpenMolcas with an Intel Fortran compiler in the Compute Canada environment is as follows:
module load python
pip install pyparsing
mkdir build_OpenMolcas
gi …
2
votes
Is this "internal error" reproducible when compiling OpenMolcas on other Intel compilers?
After two full work days of struggling with this, I've solved the problem!
On the Compute Canada environment (Cedar specifically) and with the settings described in my question, the only three error m …