Various improvements to documentation and tests#

In particular, the definition of pressure in the reference manual should be in bar, and a spurious r_ij in the force for the Morse potential was removed. Added documentation and literature references for membrane embedding. Improved template analysis program documentation. gmock was patched to work with gcc 6.

Issue 1932

Improved make_ndx help text#

Clarified the use of boolean operators. The old help text could incorrectly hint that AND, OR, and NOT would work as keywords. Added a reference to gmx select that in most cases can serve as a replacement.

Issue 1976

Addded checks on number of items read in mdp statements#

Added checks for the number of items read in all sscanf() statements processing data from the mdp file.

Issue 1945.

Work around glibc 2.23 with CUDA#

glibc 2.23 changed the behaviour of string.h in a way that broke all versions of CUDA with all gcc compiler versions. The GROMACS build system detects this glibc, and works around it by adding the _FORCE_INLINE preprocessor define to CUDA compilation.

Issue 1982

Split NBNXN CUDA kernels into four compilation units#

The CUDA nonbonded kernels are now built in four different compilation units when this is possible; ie. devices with compute capability >= 3.0. This can dramatically reduce compilation time.

Forcing the use of a single compilation unit can be done using the GMX_CUDA_NB_SINGLE_COMPILATION_UNIT cmake option.

Issue 1444

Added stream flushes when not writing newline character#

Some of our routines use the carriage return without a newline to keep writing the status e.g. on stderr. For some operating systems this seems to lead to the output being cached in the buffers, so this change adds an explicit fflush() for these print stamements.

Fixed Issue 1772

Supported cmap with QMMM#

Formerly, QMMM only supported bonded interactions using up to 4 atoms. Now any number is supported and some hard-coded assumptions have been removed.

Upgraded support for lmfit library#

Now based on lmfit 6.1. The CMake option GMX_EXTERNAL_LMFIT permits linking an external lmfit package, rather than the one bundled in GROMACS.

Issue 1957

libxml2 is no longer a dependency#

GROMACS used to use libxml2 for running its test code. This has been replaced by a bundled version of tinyxml2 (or optionally, a system version of that library).

Disable automated FFTW3 builds on Windows#

The FFTW distribution does not include configurations to build it automatically on windows, in particular not through the ./configure; make; make install triad.

Issue 1961

Remove warnings on checkpoint mismatch#

mdrun now only warns for mismatch in minor version, build or number of ranks used when reproducibility is requested. Also added a separate message for not matching precision.

Issue 1992

Report the filename and the line number on failure#

Extend the call to gmx_fatal in fget_lines() to report the filename and the line number where the read failed.

Handled constraint errors with EM#

All energy minimizers could fail with random errors when constraining produced NaN coordinates. Steepest descents now rejects steps with a constraint error. All other minimizer produce a fatal error with the suggestion to use steepest descents first.

Issue 1955

Disable static libcudart on OS X#

Recent versions of CMake enable a static version of libcudart by default, but this breaks builds at least on the most recent version (10.11) of OS X, so we disable it on this platform.

Fixed rare issue linking with clock_gettime#

Misuse of preprocessing commands might have led to inappropriate use of clock_gettime().

Issue 1980

Disabled NVIDIA JIT cache with OpenCL#

The NVIDIA JIT caching is known to be broken with OpenCL compilation in the case when the kernel source changes but the path does not change (e.g. kernels get overwritten by a new installation). Therefore we disable the JIT caching when running on NVIDIA GPUs. AMD GPUs are unaffected.

Issue 1938