On Fri, Nov 14, 2025, Eng, Kevin Neil via AMBER wrote:
>
>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 !
I think the answer to your problem is in the message you quoted (below), but
it's not clear if you actually tried any of these.
>
>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
The "source /opt/pmemd24/amber.sh" command will set up the PMEMDHOME
variable, and add $PMEMDHOME/bin to your PATH. This should enable you to
run the tests, and other pmemd jobs.
After doing this, try "echo $PMEMDHOME" to make sure that the variable has
indeed been set correctly.
...good luck...dac
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Received on Fri Nov 14 2025 - 16:00:04 PST
