Output Control
--------------
-``GMX_CONSTRAINTVIR``
- Print constraint virial and force virial energy terms.
-
``GMX_DUMP_NL``
Neighbour list dump level; default 0.
files. Set to 0 for quiet operation.
``GMX_ENABLE_GPU_TIMING``
- Enables GPU timings in the log file for CUDA. Note that CUDA timings
- are incorrect with multiple streams, as happens with domain
+ Enables GPU timings in the log file for CUDA and SYCL. Note that CUDA
+ timings are incorrect with multiple streams, as happens with domain
decomposition or with both non-bondeds and PME on the GPU (this is
also the main reason why they are not turned on by default).
arrive first. Setting this variable switches to the generic path with fixed waiting
order.
+``GMX_TEST_REQUIRED_NUMBER_OF_DEVICES``
+ sets the number of GPUs required by the test suite. By default, the test suite would
+ fall-back to using CPU if GPUs could not be detected. Set it to a positive integer value
+ to ensure that at least this at least this number of usable GPUs are detected. Default:
+ 0 (not testing GPU availability).
+
There are a number of extra environment variables like these
that are used in debugging - check the code!
to localized bonded interaction distribution; optimal value dependent on
system and hardware, default value is 4.
-``GMX_CUDA_NB_EWALD_TWINCUT``
+``GMX_GPU_NB_EWALD_TWINCUT``
force the use of twin-range cutoff kernel even if :mdp:`rvdw` equals
:mdp:`rcoulomb` after PP-PME load balancing. The switch to twin-range kernels is automated,
so this variable should be used only for benchmarking.
-``GMX_CUDA_NB_ANA_EWALD``
+``GMX_GPU_NB_ANA_EWALD``
force the use of analytical Ewald kernels. Should be used only for benchmarking.
-``GMX_CUDA_NB_TAB_EWALD``
+``GMX_GPU_NB_TAB_EWALD``
force the use of tabulated Ewald kernels. Should be used only for benchmarking.
``GMX_DISABLE_CUDA_TIMING``
(for coordinate and force buffers) directly on GPU memory spaces, without the staging of data through CPU
memory, where possible.
+``GMX_GPU_SYCL_NO_SYNCHRONIZE``
+ disable synchronizations between different GPU streams in SYCL build, instead relying on SYCL runtime to
+ do scheduling based on data dependencies. Experimental.
+
``GMX_CYCLE_ALL``
times all code during runs. Incompatible with threads.
``GMX_DISABLE_GPU_TIMING``
timing of asynchronously executed GPU operations can have a
non-negligible overhead with short step times. Disabling timing can improve performance in these cases.
+ Timings are disabled by default with CUDA and SYCL.
``GMX_DISABLE_GPU_DETECTION``
when set, disables GPU detection even if :ref:`gmx mdrun` was compiled
runtime permits this variable to be different for different ranks. Cannot be used
in conjunction with ``mdrun -gputasks``. Has all the same requirements as ``mdrun -gputasks``.
+``GMX_GPU_DISABLE_COMPATIBILITY_CHECK``
+ Disables the hardware compatibility check in OpenCL and SYCL. Useful for developers
+ and allows testing the OpenCL/SYCL kernels on non-supported platforms without source code modification.
+
``GMX_IGNORE_FSYNC_FAILURE_ENV``
allow :ref:`gmx mdrun` to continue even if
a file is missing.
require the use of tabulated Coulombic
and van der Waals interactions.
-``GMX_SCSIGMA_MIN``
- the minimum value for soft-core sigma. **Note** that this value is set
- using the :mdp:`sc-sigma` keyword in the :ref:`mdp` file, but this environment variable can be used
- to reproduce pre-4.5 behavior with respect to this parameter.
-
``GMX_TPIC_MASSES``
should contain multiple masses used for test particle insertion into a cavity.
The center of mass of the last atoms is used for insertion into the cavity.
by mdrun. Values should be between the pruning frequency value
(1 for CPU and 2 for GPU) and :mdp:`nstlist` ``- 1``.
-``GMX_USE_TREEREDUCE``
- use tree reduction for nbnxn force reduction. Potentially faster for large number of
- OpenMP threads (if memory locality is important).
-
.. _opencl-management:
OpenCL management
``GMX_OCL_DISABLE_FASTMATH``
Prevents the use of ``-cl-fast-relaxed-math`` compiler option.
+ Not: fast math is always disabled on Intel devices due to instability.
``GMX_OCL_DUMP_LOG``
If defined, the OpenCL build log is always written to the
``GMX_OCL_NOGENCACHE``).
- NVIDIA GPUs: PTX code is saved in the current directory
- with the name ``device_name.ptx``
- - AMD GPUs: ``.IL/.ISA`` files will be created for each OpenCL
+ with the name ``device_name.ptx``
+ - AMD GPUs: ``.IL/.ISA`` files will be created for each OpenCL
kernel built. For details about where these files are
created check AMD documentation for ``-save-temps`` compiler
option.
Enables i-atom data (type or LJ parameter) prefetch allowing
testing on platforms where this behavior is not default.
-``GMX_OCL_NB_ANA_EWALD``
- Forces the use of analytical Ewald kernels. Equivalent of
- CUDA environment variable ``GMX_CUDA_NB_ANA_EWALD``
-
-``GMX_OCL_NB_TAB_EWALD``
- Forces the use of tabulated Ewald kernel. Equivalent
- of CUDA environment variable ``GMX_OCL_NB_TAB_EWALD``
-
-``GMX_OCL_NB_EWALD_TWINCUT``
- Forces the use of twin-range cutoff kernel. Equivalent of
- CUDA environment variable ``GMX_CUDA_NB_EWALD_TWINCUT``
-
``GMX_OCL_FILE_PATH``
Use this parameter to force |Gromacs| to load the OpenCL
kernels from a custom location. Use it only if you want to
override |Gromacs| default behavior, or if you want to test
your own kernels.
-``GMX_OCL_DISABLE_COMPATIBILITY_CHECK``
- Disables the hardware compatibility check. Useful for developers
- and allows testing the OpenCL kernels on non-supported platforms
- (like Intel iGPUs) without source code modification.
-
``GMX_OCL_SHOW_DIAGNOSTICS``
Use Intel OpenCL extension to show additional runtime performance
diagnostics.
terminal residues (NXXX and CXXX) as :ref:`rtp` entries that are normally renamed. Setting
this environment variable disables this renaming.
-``GMX_PATH_GZIP``
- ``gunzip`` executable, used by :ref:`gmx wham`.
-
``GMX_FONT``
name of X11 font used by :ref:`gmx view`.
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff