Questions tagged [high-performance-computing]

Questions concerning high performance computing (HPC).

7 questions with no upvoted or accepted answers
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8
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Fix deposit and USER-REAXC: pre-allocating memory for atoms when using LAMMPS with ReaxFF

I would like to use "fix deposit" with ReaxFF to add atoms to a simulation in which I deposit molecules on a surface. I have built working scripts for my system with other force fields. ...
8
votes
0answers
192 views

What are some DMRG packages with an easy learning curve?

I've been meaning to learn how to use DMRG (density matrix renormalization group) for a long time. Which packages have an easy learning curve? I specifically mean it should be easy to actually learn ...
6
votes
0answers
29 views

VASP Memory Estimate

Is there any way to get a memory estimate for VASP calculations either directly or indirectly (based on some example calculation)? For example, I would like to be able to predict based on my settings ...
6
votes
0answers
35 views

Benchmarking Monte Carlo simulations of polymers

I have written a simulation engine in C++ to run a Monte Carlo simulation of polymers on a lattice. My code basically plants a polymer on a lattice, and performs certain Monte Carlo moves, including ...
6
votes
0answers
75 views

How to "Fill the CPU with OpenMP threads" to run QE-GPU

I am trying to run GPU enabled QE (QE 6.8 running on Ubuntu 18.04.5 LTS (GNU/Linux 4.15.0-135-generic x86_64) System Configuration: Processor: Intel Xeon Gold 5120 CPU 2.20 GHz (2 Processor) RAM: 96 ...
5
votes
0answers
26 views

Case study: KPOINT and band parallelization in Quantum ESPRESSO

I am testing Quantum ESPRESSO with different values for Npool and bands in order to calculate run time. ...
4
votes
0answers
101 views

How to run Quantum ESPRESSO on Google Cloud Services or Amazon Web Services

As I am exploring material simulations one really hard truth that I have realized is that my gaming laptop is not at all going to cut it for my research work. Currently I am trying to find the ...