I just noticed that the keyword SAVE-CYCLE is not working in TINKER9. Whatever I do, the .arc file is written instead of the .001 and/or _.001u etc files (the latter for uinds) that are written in TINKER8. Running the same MD simulation in Tinker8 (8.10.5; separate build from Tinker9) 'SAVE-CYCLE' works. So, it may have to do something with the CPU-version included within Tinker9 or somewhere the keyword is not properly 'communicated'.
SAVE-INDUCED works, meaning the mdinit.f seems to communicate well with the cpp code
SAVE-CYCLE doesn't work for me
DCD-ARCHIVE doesn't work for me either
maybe that could be part of a solution: looking through 'rwcrd.cpp', I find an instance of 'else if (output::arcsave)' in line 518, but nothing about 'cyclesave' anywhere I've looked. Would the addition of a 'cyclesave' case solve this issue?
Hi,
I just noticed that the keyword SAVE-CYCLE is not working in TINKER9. Whatever I do, the .arc file is written instead of the .001 and/or _.001u etc files (the latter for uinds) that are written in TINKER8. Running the same MD simulation in Tinker8 (8.10.5; separate build from Tinker9) 'SAVE-CYCLE' works. So, it may have to do something with the CPU-version included within Tinker9 or somewhere the keyword is not properly 'communicated'.
Based on a brief discussion with Zhi (https://github.com/TinkerTools/tinker9/discussions/241), I did some further tests and looked in to the code. Here's what I found (although I'm not sure how meaningful this is):
Thanks for looking into it!
Best, Jacek