Dear Amber Gurus,
We came across a test which fails on different platforms using different
compilers only when number of CPUs > 2, i.e. 4, 8, 16...
possible FAILURE: check erism.pme.out.dif
/home/users/isv02/isv0205/amber/parallel/amber20_src/AmberTools/test/rism3d.periodic/1ahoa
2c2
< rism_solventPotentialEnergy -6.1467159933587645E+3
-3.3545508270242976E+3 -2.7654438137441543E+3 -1.3323764264980484
-2.5388976163814398E+1
> rism_solventPotentialEnergy -6.1175832282945710E+3
-3.3829653413143600E+3 -2.7070058569739540E+3 -1.5919906150467930
-2.6020039391210420E+1
4c4
< rism_totalParticlesBox 7.3285706282398201E+2 1.4657112000257143E+3
2.7599625187659793E-2 4.0261458766938230
> rism_totalParticlesBox 7.3123564466731000E+2 1.4624670995418790E+3
3.4423257320050420E-2 4.0329676561506500
5c5
< rism_totalChargeBox -3.9997861302166213 -6.2116964698584172E+2
6.2116840710713120E+2 2.7599625187659786E-2 -4.0261458766938221
> rism_totalChargeBox -4.0003200329958740 -6.1979533295506020E+2
6.1979355732089480E+2 3.4423257320050410E-2 -4.0329676561506490
### Maximum absolute error in matching lines = 2.60e-01 at line 2 field 5
### Maximum relative error in matching lines = 2.47e-01 at line 4 field 4
That is it passes a test for number of CPUs 1 and 2 but fails for more CPUs.
The platforms used are Intel (both Gnu and Intel compilers) and A64FX
(both Gnu and Fujitsu compilers).
Thanks,
Vlad
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Received on Thu Aug 04 2022 - 13:37:54 PDT
