Hi,
On Wed, Nov 09, 2022 at 09:55:25AM -0600, Matthew Guberman-Pfeffer via AMBER wrote:
> I am trying to install AMBER, first the serial version, and ultimately the GPU-enalbed version.
>
> I???m trying to do the installation on my account at the PSC (I was told each user has to install it for his/herself), but I???m having trouble. Below is the issue:
>
> The provided instructions say "mdgx was giving an error message and it is no longer used, so, in
> the run.cmake add -DDISABLE_TOOLS=???mdgx???
>
> I found run_cmake, not run.cmake. Assuming it???s the same file, I added -DDISABLE_TOOLS=???mdgx???, but cmake complained:
>
> Parse error in command line argument: -DDISABLE_TOOLS
> Should be: VAR:type=value
> CMake Error: No cmake script provided.
> CMake Error: Problem processing arguments. Aborting.
>
> If I omit -DDISABLE_TOOLS, cmake works, and the following installation looks fine, but when I run the tests, I get the below errors:
>
> possible FAILURE: check bis_2.out.dif
> possible FAILURE: check spc.xvv.other.dif
> possible FAILURE: (ignored) check /jet/home/mag14011/amber22/AmberTools/src/FEW/examples/test/calc_a_1t/AMT/pqr_snaps/AMT_rec.pqr.3.dif
> possible FAILURE: check nve.out.dif
> possible FAILURE: (ignored) check min.out.dif
>
> These tests don???t appear to have anything to do with mdgx unless I???m mistaken. How can I resolve these (possible) failures? I don???t know what they mean.
What is the reference for the instructions you are following ?
Presumably these are not the ones in the Amber manual.
run_cmake is indeed the Amber documented place to start;
see ambermd.org/Manuals.php
Your cmake problem is due to the use of quotes since this worked for me:
-DDISABLE_TOOLS=mdgx
.
.
.
-- NOT Building Tools:
...
-- mdgx - Disabled by user
-- **************************************************************************
To check the possible failures, see the files under amber22/logs
The installation section of our manual also has advice on checking
the tests.
scott
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Received on Wed Nov 09 2022 - 23:30:03 PST
