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gpCoordinates_sparsify: does not exist #550 #4
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What happens if you try to fit a GAP in the "usual" one-pass way (that is, not a double pass to get the sparse set first when running the MPI version)? Does it succeed or do you also get an error? If it succeeds (as in reach the end of program execution), do you see weird things in the XML files, like NaNs? |
I will try this in a bit, thanks. |
It didn't work, gave this error:
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This seems to be an MPI problem. Have you tried running the serial (or OpenMP, in any case non-MPI) version of gap_fit? We need to figure out if this is a soap_turbo problem or a problem of how soap_turbo works with the MPI implementation of gap_fit. |
When I ran the soap-turbo on serial with sparsify only, |
Now I have the soap_turbo serial version started from the beginning, still running since last night with no errors so far. I think it will take a couple days. |
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Oh, I did try that |
Now the soap_turbo worked with the serial run, and produced a decent-looking .xml file. |
Thanks for checking. Can you then confirm that this issue only happens when you are running the MPI version of the code? Or does it go away after you fixed the compression tag? |
Now I tried. The
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Let's think a bit about it. It's weird that you can't use soap_turbo in LAMMPS, even with the serial version of the code. We use soap_turbo GAPs routinely with LAMMPS. I wonder if there is something less obvious going on here. @albapa is the |
Hang on, I think @albapa gave me the answer just now . sparse_file not within {}.. I’ll try again. |
OK, sorry for confusion. In my |
OHoh, I corrected the above problem, but now I get this error. Maybe I'm missing something else?
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oh dear - it's possible that the parser is first trying to make a number out of it. try to name your files file3.input file4.input etc. |
I now changed to those file names and the same exact error happens, darn. |
(Continued from QUIP Issue gpCoordinates_sparsify: does not exist #550)
Now I tried again, eliminating the
radial_decay=
and setting thealpha_max={{9}}
instead, on both serial and MPI runs.The same error happens on the MPI run only:
SYSTEM ABORT: proc=0 Traceback (most recent call last)
File "gp_fit.f95", line 193 kind unspecified
gpCoordinates_sparsify: does not exist
Abort(1) on node 0 (rank 0 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
srun: error: amd081: task 1: Exited with exit code 1
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