Adding pair style dpd/intel and dihedral style fourier/intel (cf24dd02) · Commits · 郑智淋 / lammps

doc/src/JPG/user_intel.png

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doc/src/accelerate_intel.txt

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		@@ -25,12 +25,12 @@ LAMMPS to run on the CPU cores and coprocessor cores simultaneously.
		[Currently Available USER-INTEL Styles:]

		Angle Styles: charmm, harmonic :ulb,l
		Bond Styles: fene, harmonic :l
		Bond Styles: fene, fourier, harmonic :l
		Dihedral Styles: charmm, harmonic, opls :l
		Fixes: nve, npt, nvt, nvt/sllod :l
		Improper Styles: cvff, harmonic :l
		Pair Styles: airebo, airebo/morse, buck/coul/cut, buck/coul/long,
		buck, eam, eam/alloy, eam/fs, gayberne, lj/charmm/coul/charmm,
		buck, dpd, eam, eam/alloy, eam/fs, gayberne, lj/charmm/coul/charmm,
		lj/charmm/coul/long, lj/cut, lj/cut/coul/long, lj/long/coul/long, rebo,
		sw, tersoff :l
		K-Space Styles: pppm, pppm/disp :l
		@@ -82,6 +82,10 @@ this order :l
		The {newton} setting applies to all atoms, not just atoms shared
		between MPI tasks :l
		Vectorization can change the order for adding pairwise forces :l
		Unless specified otherwise at build time, the random number
		generator for dissipative particle dynamics uses the Mersenne
		Twister generator (that should be more robust than the standard
		generator) :l
		:ule

		The precision mode (described below) used with the USER-INTEL

doc/src/dihedral_fourier.txt

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		@@ -7,6 +7,7 @@
		:line

		dihedral_style fourier command :h3
		dihedral_style fourier/intel command :h3
		dihedral_style fourier/omp command :h3

		[Syntax:]

doc/src/pair_dpd.txt

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		@@ -8,6 +8,7 @@

		pair_style dpd command :h3
		pair_style dpd/gpu command :h3
		pair_style dpd/intel command :h3
		pair_style dpd/omp command :h3
		pair_style dpd/tstat command :h3
		pair_style dpd/tstat/gpu command :h3

src/USER-INTEL/README

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		@@ -30,14 +30,15 @@ be added or changed in the Makefile depending on the version:

		2017 update 2 - No changes needed
		2017 updates 3 or 4 - Use -xCOMMON-AVX512 and not -xHost or -xCORE-AVX512
		2018 or newer - Use -xHost or -xCORE-AVX512 and -qopt-zmm-usage=high
		2018 inital release - Use -xCOMMON-AVX512 and not -xHost or -xCORE-AVX512
		2018u1 or newer - Use -xHost or -xCORE-AVX512 and -qopt-zmm-usage=high

		-----------------------------------------------------------------------------

		When using the suffix command with "intel", intel styles will be used if they
		exist. If the suffix command is used with "hybrid intel omp" and the USER-OMP
		USER-OMP styles will be used whenever USER-INTEL styles are not available. This
		allow for running most styles in LAMMPS with threading.
		is installed, USER-OMP styles will be used whenever USER-INTEL styles are not
		available. This allow for running most styles in LAMMPS with threading.

		-----------------------------------------------------------------------------

		@@ -52,6 +53,15 @@ need to be changed.

		-----------------------------------------------------------------------------

		The random number generator for Dissipative Particle Dynamics (DPD) in the
		Intel package uses the Mersenne Twister pseudorandom number generator as
		implemented in the Intel Math Kernel Library (MKL). This generator is faster
		and more robust with a significantly longer period than the default DPD
		generator. However, if MKL is not installed, the standard random number
		generator can be used by adding the compile flag "-DLMP_NO_MKL_RNG".

		-----------------------------------------------------------------------------

		In order to use offload to Intel(R) Xeon Phi(TM) coprocessors, the flag
		-DLMP_INTEL_OFFLOAD should be set in the Makefile. Offload requires the use of
		Intel compilers.

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