Re: [AMBER] amber20 - test suite picks up the wrong libgfortran

From: David A Case <>
Date: Mon, 3 Jan 2022 16:08:23 -0500

On Tue, Dec 21, 2021, Mark Dixon wrote:

>Trying again with the compiler from rocky linux 8.5 (GCC 8.5.0) and
>openmpi 4.1.1 on an AMD Zen2 system, the tests still flag various
>errors and they look fairly worrying.
>(AmberTools version 21.11, Amber version 20.12)
>1) test_at_serial, amber's own built blas/lapack:
>has four extra lines than it's supposed to, each containing "TER":

Someone will look into this...I don't think it has been reported before.

>possible FAILURE: check spc.xvv.other.dif /somewhere/amber20/AmberTools/test/rism1d/spc-kh
>< 5.9583872041744979E-1 -8.8128430347391506E-1
>> 5.9583872509336222E-1 -8.8128603774108361E-1
>### Maximum absolute error in matching lines = 1.73e-06 at line 43 field 2
>### Maximum relative error in matching lines = 1.97e-06 at line 43 field 2

Looks innocuous to me. We try to minimize the noise from small errors like
this, but given the hundreds of OS/Compiler/BLAS, etc combinations that
people will use, we are not always successful.

>possible FAILURE: (ignored) check min.out.dif

When you see "(ignored)", that means that we know about this, don't have a
fix, and don't expect(!) problems to arise.

>< 4 -4.5795E+1 4.0472 7.7317 H13 5
>> 4 -4.5795E+1 4.0472 7.7317 H12 4
>3) test_amber_parallel, (same result with export DO_PARALLEL="mpirun -np 2" or
> export DO_PARALLEL="mpirun -np 4", openblas/0.3.18 (but same warnings
>flagged when using amber-built blas/lapack):
>possible FAILURE: (ignored) check campTI.out.dif

ditto here.

>4) test_at_parallel, export DO_PARALLEL="mpirun -np 4", openblas/0.3.18
>(but same warnings flagged when using amber-built blas/lapack). Did not
>see running at "-np 2".
>The rism3d/1ahoa ones look worrying, and the middle-scheme/REMD_Constr_ALA
>ones look like the precision of the output format has changed?

Tyler will have to look at this.
>possible FAILURE: check erism.pme.out.dif
>< solutePotentialEnergy 2.5426284473793450E+4 1.1741237245979188E+4 -1.9653962044136872E+4 8.2873761757171887E+3 4.0512925675382717E+3 3.9892543875306319E+3 0. 1.6250266540866839E+3 1.1939958079750942E+4 0. 3.4461014073274123E+3


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Received on Mon Jan 03 2022 - 13:30:02 PST
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