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Bug #2572

1/viscosity output is wrong in gmx-2018.2, but OK in gmx-5.1.5

Added by Sun Tiedong 2 months ago.

Status:
New
Priority:
Normal
Assignee:
-
Category:
-
Target version:
-
Affected version - extra info:
only 5.1.5 and 2018.2 are tested.
Affected version:
Difficulty:
uncategorized
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Description

When calculating viscosity with periodic perturbation, the output average value of 1/viscosity in 2018.2 is around zero. The NEMD is set up in NVT ensemble. Only "cos-acceleration" is set, instead of "acc-grps" and "acceleration" in .mdp file. The same tpr file works with gmx-5.1.5, i.e. gives value in reasonable range.

Both versions of gromacs are compiled on CentOS 7, with gcc-7.3.1/or gcc-4.8.5, cuda-9.2, with the following cmake command:
cmake .. -DGMX_BUILD_OWN_FFTW=ON -DGMX_GPU=on

pp_0.0005.tpr (8.78 MB) pp_0.0005.tpr NEMD tpr file created with 5.1.5. Sun Tiedong, 07/12/2018 11:10 AM

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