Add particle mesh Ewald and long-range LJ correction to GIST energy calculation#859
Add particle mesh Ewald and long-range LJ correction to GIST energy calculation#859EricChen521 wants to merge 3 commits intoAmber-MD:masterfrom EricChen521:master
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The PGI build in Jenkins failed. |
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This pull request introduces 1 alert when merging d700fe1 into b43a7a8 - view on LGTM.com new alerts:
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Sorry for the delay in replying - I'm on leave so my time to work is very limited.
We can keep it as a work in progress until the issues are resolved. This way at least it's here in some form. I'll try to take a closer look at the code itself over the next few days. |
| #include "cuda_kernels/GistCudaSetup.cuh" | ||
| #endif | ||
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| #include "DataSet_3D.h" |
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We may want to see if some of these includes can be replaced with forward declares.
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| //mprintf("e_recip finished, the e_recip value: %f \n", e_recip); | ||
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| std::chrono::duration<double> d2 = step2 - step1; |
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Cpptraj has a Timer class for timing.
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| double e_self = Self_GIST( volume, e_elec_self ); // decomposed E_elec_self for GIST | ||
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| auto step1 = std::chrono::system_clock::now(); |
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Because cpptraj is distributed with Amber, C++11 stuff still has to be optional. All C++11 stuff should be hidden behind the define C11_SUPPORT
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Superseded by #889 |
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Hi Dan,
This is the code we used in the PME-GIST manuscript. Although we are still working on some additional functionalities in GIST, we'd better pull the request now so that the reviewer can see our code is already open source.
Please let me know if you have any suggestions regarding the code.
Eric