-
Hi , i would like run multiple yank at the same time for different protein/ligand each on different gpu. i have 6 gtx 1080 on my machine but i dont know how to modify yaml code to do that, i mean to s…
-
I want to generate a tersoff potential of a perovskite ferroelectric material KTaO3 for lammps calculation. The warning informations are shown in the process of Powell minimization:
[WARNING] F doe…
-
I just saw this question in Stack Overflow
https://stackoverflow.com/questions/75240988/openmpi-and-ubuntu-22-04-support-for-using-all-e-and-p-cores-on-12th-gen-intel-c
TL;DR on a system with 8 …
-
Hi, great work with the pipeline.
Unfortunately, my university does not allow docker on the HPC, but they will whitelist and install Singularity/Apptainer images on request.
Can I just point the…
-
This is a proposal to support CMake targets for linking Charm++, as opposed to using the `charmc` compiler wrapper.
In our numerical relativity code SpECTRE (https://github.com/sxs-collaboration/sp…
-
I'm using bilby for parameter estimation of GW150914, but I'm encountering some issues. In my bilby script, I've set ncpus=80. Additionally, my sbatch script is configured as follows:
#SBATCH --nod…
-
I would like to inquire your opinion on a feature idea that would IMHO make the use of Z3 significantly more flexible as well as open up new application areas.
It would be great if Z3 was at certai…
-
The README states:
> the extracellular potentials can be calculated from a distance-weighted sum of contributions from transmembrane currents of neurons
suggesting that LFPykit Is able to handle…
-
Let me start by saying this is a help request; not as issue as such. If there is a more appropriate place for those, I am all ears.
On a high level; I want to solve a 3d laplacian with non-constant…
-
Dear Brandon,
There were some problems when I using the 0.8.3 version. It has take a long time when running the MCMC step and finally stuck at the beginning, the log also empties only show some wa…