Thanks you for looking it. Sorry for my late reply since I haven’t log into this forum some days. I want to share the test files in the attachment, but new users cannot upload. How to share test input deck? I try put them in the google drive for public access. [Google Drive: Sign-in]
It is the latest LAMMPS version. I compiled GPU support with OpenCL and default configuration.
Some days ago, I simulated the same system(PSS:PEDOT:Na+) but with more atoms, and weird errors occurs. I can also share the input files of this system.
- with 4 cores + gpu “mpirun -np 4 lmp -sf gpu -pk gpu 1 -in run2.txt”
“[neurion2:414314] *** Process received signal ***
[neurion2:414314] Signal: Segmentation fault (11)
[neurion2:414314] Signal code: Address not mapped (1)”
- with 3 cores + gpu “mpirun -np 3 lmp -sf gpu -pk gpu 1 -in run2.txt”
“OpenCL error in file ‘/home/ruben/Software/lammps/lib/gpu/geryon/ocl_kernel.h’ in line 468 : -54.
MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD
with errorcode -1.”
- I remember with 3 or 4 cores, I also got "signal aborted (6) ".
The system runs correctly without gpu like “mpirun -np 20 lmp -in run2.txt”. Or 1 core + gpu also runs correctly.
What is the reason for those LAMMPS behaviors, and how to fix them?
Thank you so much for checking a bit.