From 2caf08355122b4a15546a2dc9d4922af784424e6 Mon Sep 17 00:00:00 2001 From: "M. Eric Irrgang" Date: Thu, 8 Oct 2020 17:47:33 +0000 Subject: [PATCH] Clarify the GMX_BUILD_MDRUN_ONLY full testing instructions. For full testing of an MDRUN_ONLY installation, the documentation suggests installing over a non MDRUN_ONLY installation. This change attempts to clarify the use case and normalize the important aspects of the CMake command lines. Fixes #3723 --- docs/install-guide/index.rst | 20 ++++++++++++++++---- 1 file changed, 16 insertions(+), 4 deletions(-) diff --git a/docs/install-guide/index.rst b/docs/install-guide/index.rst index 438802188e..c400154593 100644 --- a/docs/install-guide/index.rst +++ b/docs/install-guide/index.rst @@ -1054,11 +1054,15 @@ are individual failed tests it could be a sign of a compiler bug, or that a tolerance is just a tiny bit too tight. Check the output files the script directs you too, and try a different or newer compiler if the errors appear to be real. If you cannot get it to pass the -regression tests, you might try dropping a line to the gmx-users -mailing list, but then you should include a detailed description of +regression tests, you might try dropping a line to the +`|Gromacs| users forum `__, +but then you should include a detailed description of your hardware, and the output of ``gmx mdrun -version`` (which contains valuable diagnostic information in the header). +Testing for MDRUN_ONLY executables +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + A build with ``-DGMX_BUILD_MDRUN_ONLY`` cannot be tested with ``make check`` from the build tree, because most of the tests require a full build to run things like ``grompp``. To test such an @@ -1072,19 +1076,24 @@ directory: mkdir build-normal cd build-normal - cmake .. -DCMAKE_INSTALL_PREFIX=/your/installation/prefix/here + # First, build and install normally to allow full testing of the standalone simulator. + cmake .. -DGMX_MPI=ON -DCMAKE_INSTALL_PREFIX=/your/installation/prefix/here make -j 4 make install cd .. mkdir build-mdrun-only cd build-mdrun-only - cmake .. -DGMX_MPI=ON -DGMX_GPU=CUDA -DGMX_BUILD_MDRUN_ONLY=ON -DCMAKE_INSTALL_PREFIX=/your/installation/prefix/here + # Next, build and install the GMX_BUILD_MDRUN_ONLY version (optional). + cmake .. -DGMX_MPI=ON -DGMX_BUILD_MDRUN_ONLY=ON -DCMAKE_INSTALL_PREFIX=/your/installation/prefix/here make -j 4 make install cd /to/your/unpacked/regressiontests source /your/installation/prefix/here/bin/GMXRC ./gmxtest.pl all -np 2 +Non-standard suffix +~~~~~~~~~~~~~~~~~~~ + If your mdrun program has been suffixed in a non-standard way, then the ``./gmxtest.pl -mdrun`` option will let you specify that name to the test machinery. You can use ``./gmxtest.pl -double`` to test the @@ -1093,6 +1102,9 @@ to stop the test harness attempting to check that the programs can be run. You can use ``./gmxtest.pl -mpirun srun`` if your command to run an MPI program is called ``srun``. +Running MPI-enabled tests +~~~~~~~~~~~~~~~~~~~~~~~~~ + The ``make check`` target also runs integration-style tests that may run with MPI if ``GMX_MPI=ON`` was set. To make these work with various possible MPI libraries, you may need to -- 2.22.0