[AMBER] sander.quick.cuda error:

Contemporary messages sorted: [ by date ] [ by thread ] [ by subject ] [ by author ] [ by messages with attachments ]

From: Kankana Bhattacharjee via AMBER <amber.ambermd.org>
Date: Fri, 10 Jan 2025 22:46:40 +0530

Dear AMBER users,

I am trying to run QMMM calculation using sander.quick.cuda utility. I have
used this command lin:
sander.quick.cuda -O -i qmmm.in -o qmmm.out -p lig-solv-qmmm.prmtop -c
equil.rst -r qmmm.rst -x qmmm.mdcrd

But, getting this error: cudaGetDeviceCount gpu_init failed!: CUDA driver
version is insufficient for CUDA runtime version in
/apps/scratch/compile/amber22-gpu-quick/amber22_src/AmberTools/src/quick/src/cuda/
gpu.cu at line 80

It seems the current installed cuda version is incompatible with the cuda
which is required for sander.quick.cuda. Kindly suggest how can I fix this
?
I am sharing my job script which is using for running
the sander.quick.cuda.
Kindly help.

Thanks & Regards
Kankana Bhattacharjee

_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber

text/x-sh attachment: myjob.sh

Received on Fri Jan 10 2025 - 09:30:03 PST