ColinBundschu

cmake gives "Unsupported GNU Scientific Library version; need version >= 1.15" when GSL version 2.7 is installed

1

It seems that however the flag for this is being set, it does not recognize GSL 2.7 as a valid version. ``` cbu@polaris-login-01:~/jdftx/build> cmake -D EnableCUDA=yes -D CudaAwareMPI=yes -D PinnedHostMemory=yes...

JDFTx Fails with MPI_Abort under all conditions on Polaris

19

All of the jobs are failing with the following error: ``` MPICH ERROR [Rank 1] [job id f1ce81c3-6a27-482f-bc31-942246dcb469] [Wed Jun 5 19:47:53 2024] [x3109c0s19b1n0] - Abort(1) (rank 1 in comm...

MPI calculation fails on Polaris when split over 2 nodes with fluid (nan Energies)

5

Complete input and outputs here: [test.zip](https://github.com/shankar1729/jdftx/files/15471521/test.zip) It seems like there is an issue with the MPI encoding/decoding leading to nan ``` # Energy components: A_diel = -nan Eewald = 3622.1040525149132918...

Feature request: Forces based convergence

2

In addition to the standard convergence criteria, would it be possible to specify a threshold for the maximum allowable amount of force on a single atom during ionic relaxation?