Dear David,
*> *
*>I have installed the GPU version of pmemd (Amber 20) in parallel and ran *
*>the tests for both 2 and 4 GPUs. The numbers of failed file comparisons *
*>were 13 out of 135 and 33 out of 189 for 2 and 4 GPUs, respectively.
These *
*>results worry me a bit... *
Can you say exactly what test you ran, i.e. what command did you type to
run
the tests?
...thanks....dac
that's what I did for the 2 cards right after make install:
source $AMBERHOME/amber.sh
export LD_LIBRARY_PATH=/usr/local/cuda-11.2/lib64
export DO_PARALLEL="mpirun -np 2"
sudo nvidia-smi -c 0
export CUDA_VISIBLE_DEVICES=0,1 *[I am not actually sure if it was
necessary - N.K.]*
make test
and after that for the 4 cards:
export DO_PARALLEL="mpirun -np 4"
make test
Kind regards
Nick
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Fri Feb 12 2021 - 09:00:02 PST
