AWH WithParameters/BiasStateTest.InitializesFromFile test fails with ICC
Fails with ICC 17.4 and 18.1 on HSW and KNL (probably on BDW on SKL too). Fine in Debug but fails in Release.
Output (17.4 double on HSW):
../src/gromacs/awh/tests/biasstate.cpp:174: Failure Value of: msdTarget Actual: 1.02315e-35 Expected: 0.0 Which is: 0 [ FAILED ] WithParameters/BiasStateTest.InitializesFromFile/0, where GetParam() = "pmf_target_format0.xvg" (1 ms) [ RUN ] WithParameters/BiasStateTest.InitializesFromFile/1 ../src/gromacs/awh/tests/biasstate.cpp:174: Failure Value of: msdTarget Actual: 1.02315e-35 Expected: 0.0 Which is: 0 [ FAILED ] WithParameters/BiasStateTest.InitializesFromFile/1, where GetParam() = "pmf_target_format1.xvg" (0 ms)
Fix AWH test accuracy
Update double-precision test configurations
These changes improve coverage of double precision, using more release
mode, particularly with latest gcc and icc, and using 128-bit SIMD,
which have been cases that were buggy recently. The other aspects of
the configurations that have been modified have been
non-critical. Where appropriate, brief rationales are recorded. This
resolves an old TODO item in the post-submit matrix.
Fixed a sign mismatch in initializing an OpenCL variable that didn't
need to be initialized.
Noted relevant new TODOs.