Runtime floating point exception in RMCDHF

[xaratustrah]

Hi and thanks for great work!

Performing the example 1 from the handbook chapter 7, we encounter the following error in the last step i.e. RMCDHF completes (but does not break) with the following exception:

Floating point exceptions
IEEE underflow Flag
IEEE DENORMAL

The following command rsave 2s_2p_DF will not execute thereafter. We are running grasp2018 using gfortran and mpifort version 8.3.0 and mpirun 3.1.3. For the ease use we have created a docker image which we use and of course you are also welcome to check.

https://hub.docker.com/r/xaratustrah/grasp

would appreciate any help on this, if case this is related to compiler or any other thing.

[jongrumer]

Hmm. I also get the IEEE underflows on mac with homebrew gfortran, with no influence on the results as far as I can tell. Haven't seen the DENORMAL flag before though. On my Linux/Ubuntu cluster, also with gfortran I get none of these signals.

Do you encounter the same problem while running the serial version, i.e. not mpirun rmcdh_mpi... but just rmcdhf?

[xaratustrah]

we actually ran only the serial versions so far, no _mpi versions. Just following the example in the handbook.