Questions tagged [high-performance-computing]
Questions concerning high performance computing (HPC).
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questions with no upvoted or accepted answers
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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. ...
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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 ...
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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 ...
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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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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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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:
...
Roshan Pathak
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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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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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