From: Mark Abraham <mark.j.abraham@gmail.com>
Date: Wed, 29 Aug 2018 14:34:10 +0000 (+0200)
Subject: Merge branch release-2018
X-Git-Url: http://biod.pnpi.spb.ru/gitweb/?a=commitdiff_plain;h=54b7d9e9225af9fe0901c6d4f98e889e681d1b65;p=alexxy%2Fgromacs.git

Merge branch release-2018

Trivial clash in post-submit matrix, where a TODO resolved in 2018
release collided with a new TODO in master branch.

Change-Id: I07366ecb232c7341c8cf17674be3112f44fc9cdd
---

54b7d9e9225af9fe0901c6d4f98e889e681d1b65
diff --cc admin/builds/post-submit-matrix.txt
index d7b36ecb60,00de439f9a..89ec64b31b
--- a/admin/builds/post-submit-matrix.txt
+++ b/admin/builds/post-submit-matrix.txt
@@@ -23,12 -23,14 +23,13 @@@ gcc-5 simd=ARM_NEON_ASIMD release-with-
  gcc-7 mpi no-openmp fftpack mdrun-only
  
  # Test MPMD PME with thread-MPI
 -# Test newest icc at time of release
 -# Test icc without SIMD in double precision in release mode
 -# TODO enable simd=avx_256 in this config, and change the above description once #2335 is resolved
 -icc-18 npme=1 nranks=2 no-openmp  double fftpack release simd=none
 +# Test oldest supported icc
 +# Test icc with AVX256 in double precision in release mode
 +icc-17 simd=avx_256 npme=1 nranks=2 no-openmp  double fftpack release
  
  # Test CUDA build on a slave with no CUDA devices
- gcc-4.9 gpu cuda-7.0 openmp release-with-assert
+ # Test without TNG support
+ gcc-4.9 gpu cuda-7.0 openmp no-tng release-with-assert
  
  # Test non-default GMX_PREFER_STATIC_LIBS behavior
  # TODO enable this
diff --cc src/gromacs/fileio/tngio.cpp
index d9d67fa0a5,b8ac1aee26..eb62e4c756
--- a/src/gromacs/fileio/tngio.cpp
+++ b/src/gromacs/fileio/tngio.cpp
@@@ -82,16 -86,15 +86,17 @@@ using tng_trajectory_t = void *
   */
  struct gmx_tng_trajectory
  {
 -    tng_trajectory_t tng;                 //!< Actual TNG handle (pointer)
 -    bool             lastStepDataIsValid; //!< True if lastStep has been set
 -    std::int64_t     lastStep;            //!< Index/step used for last frame
 -    bool             lastTimeDataIsValid; //!< True if lastTime has been set
 -    double           lastTime;            //!< Time of last frame (TNG unit is seconds)
 -    bool             timePerFrameIsSet;   //!< True if we have set the time per frame
 +    tng_trajectory_t tng;                  //!< Actual TNG handle (pointer)
 +    bool             lastStepDataIsValid;  //!< True if lastStep has been set
 +    std::int64_t     lastStep;             //!< Index/step used for last frame
 +    bool             lastTimeDataIsValid;  //!< True if lastTime has been set
 +    double           lastTime;             //!< Time of last frame (TNG unit is seconds)
 +    bool             timePerFrameIsSet;    //!< True if we have set the time per frame
 +    int              boxOutputInterval;    //!< Number of steps between the output of box size
 +    int              lambdaOutputInterval; //!< Number of steps between the output of lambdas
  };
  
+ #if GMX_USE_TNG
  static const char *modeToVerb(char mode)
  {
      const char *p;
diff --cc src/gromacs/tools/dump.cpp
index 421b5da38a,82cd78a783..8f92475880
--- a/src/gromacs/tools/dump.cpp
+++ b/src/gromacs/tools/dump.cpp
@@@ -348,12 -349,14 +350,14 @@@ static void list_tng_inner(const char *
      pr_reals_of_dim(stdout, indent, block_name, values, n_atoms, n_values_per_frame);
  }
  
+ #endif
+ 
  static void list_tng(const char gmx_unused *fn)
  {
- #ifdef GMX_USE_TNG
+ #if GMX_USE_TNG
      gmx_tng_trajectory_t tng;
 -    gmx_int64_t          nframe = 0;
 -    gmx_int64_t          i, *block_ids = nullptr, step, ndatablocks;
 +    int64_t              nframe = 0;
 +    int64_t              i, *block_ids = nullptr, step, ndatablocks;
      gmx_bool             bOK;
      real                *values = nullptr;