Hi Dr. Case,
Thank you so much for the suggestion! The compilation went through, but when I was running the make test.serial, a lot of errors occurred. Here is the summary:
1728 file comparisons passed
27 file comparisons failed (3 of which can be ignored)
526 tests experienced errors
I’m attaching the log and diff files. Thank you!
Best wishes,
Haoxi
> On Dec 30, 2020, at 12:21 PM, David A Case <david.case.rutgers.edu> wrote:
>
> [External Email]
>
> On Mon, Dec 28, 2020, Li,Haoxi wrote:
>>
>> CMakeFiles/lapack.dir/dla_gerfsx_extended.f.o: In function
>> `dla_gerfsx_extended_':
>> dla_gerfsx_extended.f:(.text+0x2d4): undefined reference to
>> `blas_dgemv2_x_'
>> collect2: error: ld returned 1 exit status
>
> I still don't have a good understanding of how CMake is handling blas and
> lapack; it may(?) be using OpenBLAS from conda on many machines, but that is
> just a guess.
>
> In the meantime, you could try this:
>
> replace amber20_src/AmberTools/src/lapack/CMakeLists.txt with the
> version attached to this email. Re-run run_cmake and then "make install"
>
> This should get rid of the error cited above, and I don't think the routines
> involved are every used in Amber.
>
> ....hope this helps....dac
>
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Received on Wed Dec 30 2020 - 18:00:02 PST
