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constrtestdata.cpp File Reference
#include "gmxpre.h"
#include "constrtestdata.h"
#include "gromacs/utility/smalloc.h"
#include "gromacs/utility/stringutil.h"
+ Include dependency graph for constrtestdata.cpp:

Description

SHAKE and LINCS tests.

Todo:

Better tests for virial are needed.

Tests for bigger systems to test threads synchronization, reduction, etc. on the GPU.

Tests for algorithms for derivatives.

Free-energy perturbation tests

Author
Artem Zhmurov zhmur.nosp@m.ov@g.nosp@m.mail..nosp@m.com