Thank you for the follow-up.
I did not like going to the source code either, but that is where the search and fix mission led me. If I had known how to change the input in the build, I would have done so.
On the instability. The whole issue started with a hopeful update of linux, cuda, compilers and gmx using updated depositories and run files that I had used several times in the past. That’s when problems started and I first reported to the forum
On the most recent build of 2020.3 I used the Nvidia deb for cuda toolbox, no added drivers or alternative g compilers ( used those installed in the toolbox -9 in the clean build) and the latest cmake/make
with:
cmake … -DGMX_BUILD_OWN_FFTW=ON -DREGRESSIONTEST_DOWNLOAD=ON -DGMX_GPU=on -DCMAKE_CXX_COMPILER=/usr/bin/g+±9 -DCMAKE_C_COMPILER=/usr/bin/gcc-9 -DGMX_USE_OPENCL=on . The computer is a 64 core threadripper with 32G ram
Installation went smoothly
Unfortunately no, Llncs warnings are copious on models that have I have used on this computer running 2019.x
Using identical models - other than ntomp and ntmpi during the run , two other computers have no difficulty. Those computers are Ryzen 2700 and Intel I4, running 2020.3 but compiled with gxx 7.4 . If you think it worth a shot, I will compile with g-7 instead of g-9
or perhaps you could point me to a known working model ( with npt’s ) that I could use as a control to determine if the problem is in my build or in the gpu configuration.
Regards,
Paul