maisebastian

Hi Martin, our collaborator in Minnesota has made some changes to the allocation of arrays, especially for the NAC processing. Especially some large arrays that scale as (3*natom)^2 are now...

Hi Qi, regarding your question, you have to distinguish two aspects of preparing the QM/MM trajectories: 1) The initial condition generation workflow (which produces geom, veloc, input, ...) 2) The...

Dear Jakob, I cannot fully follow your explanations. In principle, the input files for sharc.x and for pysharc are nearly identical. However, depending on whether you compiled with or without...

Dear Jakob, if you only changed $SHARC from one installation to another one, this should not lead to too many problems, at least if you do standard ab initio trajectories...

Hi Jakob, now I better understand. However, as a user, you should actually never need to use the folder /pysharc/bin. If you run "make install" properly (see Manual), then the...

Hi Jakob, you would need to check your scratch directory /storage/homefs/jc22p286/m2/sharc/MeCN/trj/batch4/SCR/Singlet_4/TRAJ_00109/master_1/ to see what happened to the ORCA calculation. Best, Sebastian

Unfortunately, I also do not know why ORCA crashes there. Is the crash reproducible? If it is reproducible, you might want to check at the ORCA forum. But this does...

Hi Jakob, we always use SHARC with an appropriate Anaconda environment. Please see the SHARC manual for details. Python modules should not interfere with ORCA.

Hi Jakob, the runQM.sh script returns the exit code of the corresponding interface. If you used SHARC_ORCA.py, you can look up all the exit codes in the code (https://github.com/sharc-md/sharc/blob/main/bin/SHARC_ORCA.py), just...

Well, the message "You have to give an initial state!" means that you are missing the "state" keyword in the SHARC input file. Maybe you did not call SHARC correctly?...