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Updated fix langevin errors and warnings as well as associated doc files. Updated fix langevin kokkos errors and warnings as well as associated doc files

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charlie sievers
2019-09-13 23:25:48 -07:00
parent c26b1d1839
commit 09b6794631
7 changed files with 1249 additions and 22 deletions
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16
doc/src/Errors_messages.txt
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@ -4791,6 +4791,22 @@ Self-explanatory. :dd
This fix option cannot be used with point particles. :dd
{Fix langevin gjf and respa are not compatible} :dt
Self-explanatory. :dd
{Fix langevin gjf cannot have period equal to dt/2} :dt
If the period is equal to dt/2 then division by zero will happen. :dd
{Fix langevin gjf should come before fix nve} :dt
Self-explanatory. :dd
{Fix langevin gjf with tbias is not yet implemented with kokkos} :dt
This option is not yet available. :dd
{Fix langevin omega is not yet implemented with kokkos} :dt
This option is not yet available. :dd

4
doc/src/Errors_warnings.txt
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@ -248,6 +248,10 @@ included one or more of the following: kspace, triclinic, a hybrid
pair style, an eam pair style, or no "single" function for the pair
style. :dd
{Fix langevin gjf using random gaussians is not implemented with kokkos} :dt
This will most likely cause errors in kinetic fluctuations.
{Fix property/atom mol or charge w/out ghost communication} :dt
A model typically needs these properties defined for ghost atoms. :dd

9
doc/src/fix_langevin.txt
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@ -351,13 +351,10 @@ types, tally = no, zero = no, gjf = no.
:link(Gronbech-Jensen)
[(Gronbech-Jensen)] Gronbech-Jensen and Farago, Mol Phys, 111, 983
(2013); Gronbech-Jensen, Hayre, and Farago, Comp Phys Comm,
185, 524 (2014)
(2013); Gronbech-Jensen, Hayre, and Farago, Comp Phys Comm, 185, 524 (2014)
:link(2Gronbech-Jensen)
[(Gronbech-Jensen)] Gronbech Jensen and Gronbech-Jensen, Mol Phys, 117, 2511
(2019)
[(Gronbech-Jensen)] Gronbech Jensen and Gronbech-Jensen, Mol Phys, 117, 2511 (2019)
:link(1Gronbech-Jensen)
[(Gronbech-Jensen)] Gronbech-Jensen, Mol Phys (2019);
https://doi.org/10.1080/00268976.2019.1662506
[(Gronbech-Jensen)] Gronbech-Jensen, Mol Phys (2019); https://doi.org/10.1080/00268976.2019.1662506