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path: root/src/tests/md_openmp.c
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2016-01-11Changes to TNG to include the HRTC format.HEADmasterJan Huwald
Almost all of this code has been created by Stephan Richter <s.richter@keawe.de>. Only minor changes and this squashed commit have been prepared by Jan Huwald <jh@sotun.de>.
2014-07-17Rewrite of file i/o.Magnus Lundborg
Do not read and write data blocks in whole chunks. Read and write value by value and do the md5 summing in steps. This hopefully avoids memory alignment problems reported on ARM architectures. Fixed a bug freeing trajectory mapping memory. Change-Id: I3438b3d3faf5349dcd477a31cfb4bacf236ed582
2014-06-26Version 1.6 of the TNG library.Magnus Lundborg
Added functions to get the version of the header and the library. Improved version control of the library using CMake config and version files. Changed tng_util_frame_current_compression_get() return type to double before the API is widely circulated (no release has been made since that function was added). Compiling compression functions into the tng_io library. Uses BuildTNG.cmake instead of including add_subdirectories. Change-Id: I5e4818736fb2632c06ca7df8e84ce9544bf2acaf
2014-03-04Updated path to tng header files.Magnus Lundborg
Change-Id: I8793ad7c3da4cc40c919167dbf3ce5a9ac3ce27e
2014-02-04Cleaned up unused and non-portable /tmp invocations.Rossen Apostolov
2013-11-27Removed generated include files defining dirs of example files.Magnus Lundborg
2013-10-15Only compile openmp code if explicitly requested.Magnus Lundborg
2013-10-15Fix some more compiler warningsMagnus Lundborg
2013-10-15Fix compiler warnings.Magnus Lundborg
2013-10-14Fix includes.Magnus Lundborg
2013-05-24Improved utility functions. Bug fixes.Magnus Lundborg
2013-05-23More work on high-level API. New example files.Magnus Lundborg
Fixed many bugs in the high-level API. Use the high-level API (where appropriate) in new example files.
2013-04-26Increase the simulation length and reduce number of particles to get more ↵Magnus Lundborg
movements in the md example
2013-03-12Finalize last written frame set when destroying trajectory. Fix bug reading ↵Magnus Lundborg
data interval.
2013-01-28Increase number of particles in md example.Magnus Lundborg
2013-01-22Minor fixes in mdrun C example. Make mdrun fortran example save data ↵Magnus Lundborg
sparsely as well.
2013-01-21Fix bugs related to sparse data. Write sparse data in md_openmp (C version).Magnus Lundborg
2013-01-16Minor name fixesMagnus Lundborg
2013-01-10Documentation improvementsMagnus Lundborg
2013-01-10Fix Hash updatesMagnus Lundborg
2013-01-10Fixes to make the fortran md simulation example work.Magnus Lundborg
2013-01-10Added fortran version of md example (not working fully yet). Added an ↵Magnus Lundborg
example for getting positions from file. Minor fixes.
2013-01-08Updated modification dateMagnus Lundborg
2013-01-08Changing parameters for MD simulation exampleMagnus Lundborg
2013-01-08Automatically add frame sets if trying to write frame data beyond the last ↵Magnus Lundborg
frame set. Minor fixes.
2013-01-07Additional example using a very light md implementation using openmp. Data ↵Magnus Lundborg
is saved during simulation.
contact: Jan Huwald // Impressum