Modify the parameters of test 032 so that GPU-resident NAMD is easier to pass

Colvars / colvars

Collective variables library for molecular simulation and analysis programs

http://colvars.github.io/

GNU Lesser General Public License v3.0

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Modify the parameters of test 032 so that GPU-resident NAMD is easier to pass #645

Closed HanatoK closed 9 months ago

HanatoK commented 9 months ago

The test is very sensitive to numerical difference, so I have to (i) disable the thermostat, and (ii) increase the value of lambda in azpathCV to avoid test failure. Using the updated test, GPU-resident NAMD should pass at a reduced precision of 1e-4.