Questions tagged [high-performance-computing]

Questions concerning high performance computing (HPC).

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8 votes
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Different Results obtained while doing multiple runs from same inputs in VASP

I have been trying to optimize the parallelization parameters in VASP. By varying the parameters(such as KPAR and NCORE) I am trying to reduce the Elapsed time that is printed at the end of each line. ...
8 votes
0 answers
264 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 ...
4 votes
0 answers
84 views

How to save the generated 3d representation of the structure(s) by Viewer3d in Py4vasp?

I used py4vasp to calculate structure from data and then I displayed them in a structure viewer (Viewer3d) by this line: calc.structure[:].plot(). It returns a ...
4 votes
0 answers
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Recommendation for some papers on simulation of metallic metal

I want to simulate the collision between two gas giants, the inner layer of gas giant contains the layer of metallic hydrogen and a solid core, if two gas giants collide then the abrubt variation of ...
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3 votes
0 answers
19 views

Problem with installation of Multiwell Software package and open mpi

I'm trying to install Multiwell including Thermo. The manual says under 1.4. that I have to install openmpi before. So I followed the instructions from the multiwell manual but get an error at 8.) &...
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2 votes
0 answers
54 views

CUDA memory Error when using NAMD, mentions cygwin even though cygwin isn't installed?

I've run into some issues with NAMD that cause me to get the following error whenever I try to begin a simulation run: ...
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2 votes
0 answers
126 views

Gaussian Job File with Variables and Link1

I work now with larger job files and use the --Link1-- keyword to organize up to 10 jobs in one job file. This works very well for me. But I got a lot of job series ...
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1 vote
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36 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 ...
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