Re: [AMBER] Error searching for compatible GPU in Amber18

From: James Kress <>
Date: Sat, 17 Aug 2019 12:16:20 -0400

Given NVIDIA's continuing chaos generation of its own GPU/ GPGPU market, by
releasing new architectures at such a rapid pace, is there a document that
delineates a comparison of Amber software/ NVIDIA architecture
compatibility? I've noticed some postings on this list that seem to
indicate backwards compatibility is not a goal for NVIDIA.


Jim Kress

-----Original Message-----
From: Karim Mahnam <>
Sent: Saturday, August 17, 2019 3:47 AM
Subject: [AMBER] Error searching for compatible GPU in Amber18

Hello Dear Amber users
My graphic cart is NVIDIA Corporation GF108 [GeForce GT 440] (rev a1) and I
installed its driver (nvidia-340) and cuda toolkit 9.1 (nvcc: NVIDIA (R)
Cuda compiler driver, Cuda compilation tools, release 9.0, V9.0.176) and I
can run deviceQuary command, and Amber18 with GPU compatibility without
error, I also set environmental variables:
export AMBERHOME=/usr/local/amber18
export CUDA_HOME=/usr/local/cuda
export PATH=${PATH}:/usr/local/cuda/bin

in .bashrc and source it, but when I run make test, all jobs fail.

 when I run pmemd.cuda, it says:
Unit 5 Error on OPEN: mdin

But when I run pmemd.cuda for my inputs files (pmemd.cuda -O -i -o
md1.out -p com.prmtop -c md.rst -r md1.rst -x md1.inpcrd -e mdenergy1.dat) ,
it says:

Error searching for compatible GPU

I also can not run :
mpirun -np 8 pmemd.cuda -O -i -o md1.out -p com.prmtop -c md.rst -r
md1.rst -x md1.inpcrd -e mdenergy1.dat Would you please tell me, how can I
solve this problem.
Thank you very much

Dr. Karim Mahnam
Associate Professor in Shahrkord University
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Received on Sat Aug 17 2019 - 09:30:02 PDT
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