OPES: second attempt at fixing NaN problem for intel compiler - Githubissues

plumed / plumed2

Development version of plumed 2

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OPES: second attempt at fixing NaN problem for intel compiler #993

Closed invemichele closed 7 months ago

invemichele commented 7 months ago

Description

See https://github.com/plumed/plumed2/pull/990

Unfortunately I cannot test the intel compiler on my machine. My guess is that previous attempt did not work because this line was optimized away

if(!std::isnan(std::numeric_limits<double>::quiet_NaN()))

Anyway, I now completely removed any NaN and instead use a very unlikely default value, that in practice will do the same job.

Target release

I would like my code to appear in release v2.8

Type of contribution

[ ] changes to code or doc authored by PLUMED developers, or additions of code in the core or within the default modules
[ ] changes to a module not authored by you
[x] new module contribution or edit of a module authored by you

Copyright

[ ] I agree to transfer the copyright of the code I have written to the PLUMED developers or to the author of the code I am modifying.

[x] the module I added or modified contains a COPYRIGHT file with the correct license information. Code should be released under an open source license. I also used the command cd src && ./header.sh mymodulename in order to make sure the headers of the module are correct.

Tests

[ ] I added a new regtest or modified an existing regtest to validate my changes.
[x] I verified that all regtests are passed successfully on GitHub Actions.