Date: Fri, 14 Nov 2025 21:47:04 +0000
Hello,
We're trying to install Amber24 on a Ubuntu machine running a RTX 5070 ti. While Sander commands seem to be running fine, we're running into issues running PMEMD/utilizing the gpu. We believe CUDA and other dependencies are set correctly but anytime we run commands for SPFP, we get an error message:
peachy-billante.VB253-B:/opt/pmemd24/test$ sudo ./test_amber_cuda_serial.sh SPFP
Error: PMEMDHOME is not defined !
Set PMEMDHOME to /opt/pmemd24 and re-run the tests:
The best way to do this is via one of the initialization scripts
$PMEMDHOME/amber.sh and $PMEMDHOME/amber.csh which can be sourced
now or from your shell resource file (e.g., ~/.bashrc or ~/.cshrc).
PMEMDHOME is set in the bashrc as both:
export PMEMDHOME=/opt/pmemd24
source /opt/pmemd24/amber.sh
Has anyone encountered this issue? Is there another way to test if PMEMD is configured correctly?
Thank you!
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Kevin Eng
IT Customer Support
College of Veterinary Medicine
Washington State University
Office: 509-335-0101
Mobile: 208-874-3841
Email: kevin.eng.wsu.edu<mailto:kevin.eng.wsu.edu>
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