remove references to Make.py from the manual and instead refer to section 4
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@ -233,8 +233,8 @@ set any needed options for the package via "-pk" "command-line switch"_Section_s
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use accelerated styles in your input via "-sf" "command-line switch"_Section_start.html#start_6 or "suffix"_suffix.html command | lmp_machine -in in.script -sf gpu
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:tb(c=2,s=|)
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Note that the first 4 steps can be done as a single command, using the
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src/Make.py tool. This tool is discussed in "Section
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Note that the first 4 steps can be done as a single command with
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suitable make command invocations. This is discussed in "Section
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4"_Section_packages.html of the manual, and its use is
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illustrated in the individual accelerator sections. Typically these
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steps only need to be done once, to create an executable that uses one
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@ -74,13 +74,8 @@ Run lammps/lib/gpu/nvc_get_devices (after building the GPU library, see below) t
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This requires two steps (a,b): build the GPU library, then build
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LAMMPS with the GPU package.
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You can do both these steps in one line, using the src/Make.py script,
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described in "Section 4"_Section_packages.html of the manual.
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Type "Make.py -h" for help. If run from the src directory, this
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command will create src/lmp_gpu using src/MAKE/Makefile.mpi as the
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starting Makefile.machine:
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Make.py -p gpu -gpu mode=single arch=31 -o gpu -a lib-gpu file mpi :pre
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You can do both these steps in one line as described in
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"Section 4"_Section_packages.html of the manual.
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Or you can follow these two (a,b) steps:
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@ -225,11 +225,9 @@ source /opt/intel/parallel_studio_xe_2016.3.067/psxevars.sh
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# or psxevars.csh for C-shell
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make intel_cpu_intelmpi :pre
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Alternatively, the build can be accomplished with the src/Make.py
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script, described in "Section 4"_Section_packages.html of the
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manual. Type "Make.py -h" for help. For an example:
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Make.py -v -p intel omp -intel cpu -a file intel_cpu_intelmpi :pre
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Alternatively this can be done as a single command with
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suitable make command invocations. This is discussed in "Section
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4"_Section_packages.html of the manual.
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Note that if you build with support for a Phi coprocessor, the same
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binary can be used on nodes with or without coprocessors installed.
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@ -244,8 +242,7 @@ highly recommended for CCFLAGS and LINKFLAGS. LIB should include
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is required for CCFLAGS and "-qoffload" is required for LINKFLAGS.
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Other recommended CCFLAG options for best performance are
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"-O2 -fno-alias -ansi-alias -qoverride-limits fp-model fast=2
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-no-prec-div". The Make.py command will add all of these
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automatically.
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-no-prec-div".
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NOTE: The vectorization and math capabilities can differ depending on
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the CPU. For Intel compilers, the "-x" flag specifies the type of
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@ -60,8 +60,7 @@ More details follow.
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use a C++11 compatible compiler
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make yes-kokkos
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make mpi KOKKOS_DEVICES=OpenMP # build with the KOKKOS package
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make kokkos_omp # or Makefile.kokkos_omp already has variable set
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Make.py -v -p kokkos -kokkos omp -o mpi -a file mpi # or one-line build via Make.py :pre
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make kokkos_omp # or Makefile.kokkos_omp already has variable set :pre
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mpirun -np 16 lmp_mpi -k on -sf kk -in in.lj # 1 node, 16 MPI tasks/node, no threads
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mpirun -np 2 -ppn 1 lmp_mpi -k on t 16 -sf kk -in in.lj # 2 nodes, 1 MPI task/node, 16 threads/task
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@ -82,8 +81,7 @@ use a C++11 compatible compiler
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KOKKOS_DEVICES = Cuda, OpenMP
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KOKKOS_ARCH = Kepler35
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make yes-kokkos
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make machine
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Make.py -p kokkos -kokkos cuda arch=31 -o kokkos_cuda -a file kokkos_cuda :pre
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make machine :pre
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mpirun -np 1 lmp_cuda -k on t 6 -sf kk -in in.lj # one MPI task, 6 threads on CPU
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mpirun -np 4 -ppn 1 lmp_cuda -k on t 6 -sf kk -in in.lj # ditto on 4 nodes :pre
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@ -98,8 +96,7 @@ use a C++11 compatible compiler
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KOKKOS_DEVICES = OpenMP
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KOKKOS_ARCH = KNC
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make yes-kokkos
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make machine
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Make.py -p kokkos -kokkos phi -o kokkos_phi -a file mpi :pre
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make machine :pre
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host=MIC, Intel Phi with 61 cores (240 threads/phi via 4x hardware threading):
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mpirun -np 1 lmp_g++ -k on t 240 -sf kk -in in.lj # 1 MPI task on 1 Phi, 1*240 = 240
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@ -135,9 +132,9 @@ mode like the USER-INTEL package supports.
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You must choose at build time whether to build for CPUs (OpenMP),
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GPUs, or Phi.
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You can do any of these in one line, using the src/Make.py script,
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described in "Section 4"_Section_packages.html of the manual.
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Type "Make.py -h" for help. If run from the src directory, these
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You can do any of these in one line, using the suitable make command
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line flags as described in "Section 4"_Section_packages.html of the
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manual. If run from the src directory, these
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commands will create src/lmp_kokkos_omp, lmp_kokkos_cuda, and
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lmp_kokkos_phi. Note that the OMP and PHI options use
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src/MAKE/Makefile.mpi as the starting Makefile.machine. The CUDA
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@ -23,8 +23,7 @@ one or more 16-core nodes. More details follow.
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use -fopenmp with CCFLAGS and LINKFLAGS in Makefile.machine
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make yes-user-omp
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make mpi # build with USER-OMP package, if settings added to Makefile.mpi
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make omp # or Makefile.omp already has settings
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Make.py -v -p omp -o mpi -a file mpi # or one-line build via Make.py :pre
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make omp # or Makefile.omp already has settings :pre
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lmp_mpi -sf omp -pk omp 16 < in.script # 1 MPI task, 16 threads
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mpirun -np 4 lmp_mpi -sf omp -pk omp 4 -in in.script # 4 MPI tasks, 4 threads/task
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@ -40,14 +39,11 @@ each MPI task running on a CPU.
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The lines above illustrate how to include/build with the USER-OMP
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package in two steps, using the "make" command. Or how to do it with
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one command via the src/Make.py script, described in "Section
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4"_Section_packages.html of the manual. Type "Make.py -h" for
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help.
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one command as described in "Section 4"_Section_packages.html of the manual.
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Note that the CCFLAGS and LINKFLAGS settings in Makefile.machine must
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include "-fopenmp". Likewise, if you use an Intel compiler, the
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CCFLAGS setting must include "-restrict". The Make.py command will
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add these automatically.
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CCFLAGS setting must include "-restrict".
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[Run with the USER-OMP package from the command line:]
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@ -21,8 +21,7 @@ Here is a quick overview of how to use the OPT package. More details
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follow.
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make yes-opt
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make mpi # build with the OPT package
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Make.py -v -p opt -o mpi -a file mpi # or one-line build via Make.py :pre
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make mpi # build with the OPT package :pre
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lmp_mpi -sf opt -in in.script # run in serial
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mpirun -np 4 lmp_mpi -sf opt -in in.script # run in parallel :pre
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@ -35,13 +34,10 @@ None.
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The lines above illustrate how to build LAMMPS with the OPT package in
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two steps, using the "make" command. Or how to do it with one command
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via the src/Make.py script, described in "Section
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4"_Section_packages.html of the manual. Type "Make.py -h" for
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help.
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as described in "Section 4"_Section_packages.html of the manual.
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Note that if you use an Intel compiler to build with the OPT package,
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the CCFLAGS setting in your Makefile.machine must include "-restrict".
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The Make.py command will add this automatically.
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[Run with the OPT package from the command line:]
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