package command

Syntax

package style args
  • style = gpu or intel or kokkos or omp

  • args = arguments specific to the style

    gpu args = Ngpu keyword value ...
      Ngpu = # of GPUs per node
      zero or more keyword/value pairs may be appended
      keywords = neigh or newton or binsize or split or gpuID or tpa or device or blocksize
        neigh value = yes or no
          yes = neighbor list build on GPU (default)
          no = neighbor list build on CPU
        newton = off or on
          off = set Newton pairwise flag off (default and required)
          on = set Newton pairwise flag on (currently not allowed)
        binsize value = size
          size = bin size for neighbor list construction (distance units)
        split = fraction
          fraction = fraction of atoms assigned to GPU (default = 1.0)
        gpuID values = first last
          first = ID of first GPU to be used on each node
          last = ID of last GPU to be used on each node
        tpa value = Nthreads
          Nthreads = # of GPU threads used per atom
        device value = device_type
          device_type = kepler or fermi or cypress or generic
        blocksize value = size
          size = thread block size for pair force computation
    intel args = NPhi keyword value ...
      Nphi = # of coprocessors per node
      zero or more keyword/value pairs may be appended
      keywords = mode or omp or lrt or balance or ghost or tpc or tptask or no_affinity
        mode value = single or mixed or double
          single = perform force calculations in single precision
          mixed = perform force calculations in mixed precision
          double = perform force calculations in double precision
        omp value = Nthreads
          Nthreads = number of OpenMP threads to use on CPU (default = 0)
        lrt value = yes or no
          yes = use additional thread dedicated for some PPPM calculations
          no = do not dedicate an extra thread for some PPPM calculations
        balance value = split
          split = fraction of work to offload to coprocessor, -1 for dynamic
        ghost value = yes or no
          yes = include ghost atoms for offload
          no = do not include ghost atoms for offload
        tpc value = Ntpc
          Ntpc = max number of coprocessor threads per coprocessor core (default = 4)
        tptask value = Ntptask
          Ntptask = max number of coprocessor threads per MPI task (default = 240)
        no_affinity values = none
    kokkos args = keyword value ...
      zero or more keyword/value pairs may be appended
      keywords = neigh or neigh/qeq or newton or binsize or comm or comm/exchange or comm/forward
        neigh value = full or half
          full = full neighbor list
          half = half neighbor list built in thread-safe manner
        neigh/qeq value = full or half
          full = full neighbor list
          half = half neighbor list built in thread-safe manner
        newton = off or on
          off = set Newton pairwise and bonded flags off (default)
          on = set Newton pairwise and bonded flags on
        binsize value = size
          size = bin size for neighbor list construction (distance units)
        comm value = no or host or device
          use value for both comm/exchange and comm/forward
        comm/exchange value = no or host or device
        comm/forward value = no or host or device
          no = perform communication pack/unpack in non-KOKKOS mode
          host = perform pack/unpack on host (e.g. with OpenMP threading)
          device = perform pack/unpack on device (e.g. on GPU)
    omp args = Nthreads keyword value ...
      Nthread = # of OpenMP threads to associate with each MPI process
      zero or more keyword/value pairs may be appended
      keywords = neigh
        neigh value = yes or no
          yes = threaded neighbor list build (default)
          no = non-threaded neighbor list build
    

Examples

package gpu 1
package gpu 1 split 0.75
package gpu 2 split -1.0
package kokkos neigh half comm device
package omp 0 neigh no
package omp 4
package intel 1
package intel 2 omp 4 mode mixed balance 0.5

Description

This command invokes package-specific settings for the various accelerator packages available in LAMMPS. Currently the following packages use settings from this command: GPU, USER-INTEL, KOKKOS, and USER-OMP.

If this command is specified in an input script, it must be near the top of the script, before the simulation box has been defined. This is because it specifies settings that the accelerator packages use in their initialization, before a simulation is defined.

This command can also be specified from the command-line when launching LAMMPS, using the “-pk” command-line switch. The syntax is exactly the same as when used in an input script.

Note that all of the accelerator packages require the package command to be specified (except the OPT package), if the package is to be used in a simulation (LAMMPS can be built with an accelerator package without using it in a particular simulation). However, in all cases, a default version of the command is typically invoked by other accelerator settings.

The KOKKOS package requires a “-k on” command-line switch respectively, which invokes a “package kokkos” command with default settings.

For the GPU, USER-INTEL, and USER-OMP packages, if a “-sf gpu” or “-sf intel” or “-sf omp” command-line switch is used to auto-append accelerator suffixes to various styles in the input script, then those switches also invoke a “package gpu”, “package intel”, or “package omp” command with default settings.

Note

A package command for a particular style can be invoked multiple times when a simulation is setup, e.g. by the “-c on”, “-k on”, “-sf”, and “-pk” command-line switches, and by using this command in an input script. Each time it is used all of the style options are set, either to default values or to specified settings. I.e. settings from previous invocations do not persist across multiple invocations.

See the Section 5.3 section of the manual for more details about using the various accelerator packages for speeding up LAMMPS simulations.


The gpu style invokes settings associated with the use of the GPU package.

The Ngpu argument sets the number of GPUs per node. There must be at least as many MPI tasks per node as GPUs, as set by the mpirun or mpiexec command. If there are more MPI tasks (per node) than GPUs, multiple MPI tasks will share each GPU.

Optional keyword/value pairs can also be specified. Each has a default value as listed below.

The neigh keyword specifies where neighbor lists for pair style computation will be built. If neigh is yes, which is the default, neighbor list building is performed on the GPU. If neigh is no, neighbor list building is performed on the CPU. GPU neighbor list building currently cannot be used with a triclinic box. GPU neighbor list calculation currently cannot be used with hybrid pair styles. GPU neighbor lists are not compatible with commands that are not GPU-enabled. When a non-GPU enabled command requires a neighbor list, it will also be built on the CPU. In these cases, it will typically be more efficient to only use CPU neighbor list builds.

The newton keyword sets the Newton flags for pairwise (not bonded) interactions to off or on, the same as the newton command allows. Currently, only an off value is allowed, since all the GPU package pair styles require this setting. This means more computation is done, but less communication. In the future a value of on may be allowed, so the newton keyword is included as an option for compatibility with the package command for other accelerator styles. Note that the newton setting for bonded interactions is not affected by this keyword.

The binsize keyword sets the size of bins used to bin atoms in neighbor list builds performed on the GPU, if neigh = yes is set. If binsize is set to 0.0 (the default), then bins = the size of the pairwise cutoff + neighbor skin distance. This is 2x larger than the LAMMPS default used for neighbor list building on the CPU. This will be close to optimal for the GPU, so you do not normally need to use this keyword. Note that if you use a longer-than-usual pairwise cutoff, e.g. to allow for a smaller fraction of KSpace work with a long-range Coulombic solver because the GPU is faster at performing pairwise interactions, then it may be optimal to make the binsize smaller than the default. For example, with a cutoff of 20*sigma in LJ units and a neighbor skin distance of sigma, a binsize = 5.25*sigma can be more efficient than the default.

The split keyword can be used for load balancing force calculations between CPU and GPU cores in GPU-enabled pair styles. If 0 < split < 1.0, a fixed fraction of particles is offloaded to the GPU while force calculation for the other particles occurs simultaneously on the CPU. If split < 0.0, the optimal fraction (based on CPU and GPU timings) is calculated every 25 timesteps, i.e. dynamic load-balancing across the CPU and GPU is performed. If split = 1.0, all force calculations for GPU accelerated pair styles are performed on the GPU. In this case, other hybrid pair interactions, bond, angle, dihedral, improper, and long-range calculations can be performed on the CPU while the GPU is performing force calculations for the GPU-enabled pair style. If all CPU force computations complete before the GPU completes, LAMMPS will block until the GPU has finished before continuing the timestep.

As an example, if you have two GPUs per node and 8 CPU cores per node, and would like to run on 4 nodes (32 cores) with dynamic balancing of force calculation across CPU and GPU cores, you could specify

mpirun -np 32 -sf gpu -in in.script    # launch command
package gpu 2 split -1                 # input script command

In this case, all CPU cores and GPU devices on the nodes would be utilized. Each GPU device would be shared by 4 CPU cores. The CPU cores would perform force calculations for some fraction of the particles at the same time the GPUs performed force calculation for the other particles.

The gpuID keyword allows selection of which GPUs on each node will be used for a simulation. The first and last values specify the GPU IDs to use (from 0 to Ngpu-1). By default, first = 0 and last = Ngpu-1, so that all GPUs are used, assuming Ngpu is set to the number of physical GPUs. If you only wish to use a subset, set Ngpu to a smaller number and first/last to a sub-range of the available GPUs.

The tpa keyword sets the number of GPU thread per atom used to perform force calculations. With a default value of 1, the number of threads will be chosen based on the pair style, however, the value can be set explicitly with this keyword to fine-tune performance. For large cutoffs or with a small number of particles per GPU, increasing the value can improve performance. The number of threads per atom must be a power of 2 and currently cannot be greater than 32.

The device keyword can be used to tune parameters optimized for a specific accelerator, when using OpenCL. For CUDA, the device keyword is ignored. Currently, the device type is limited to NVIDIA Kepler, NVIDIA Fermi, AMD Cypress, or a generic device. More devices may be added later. The default device type can be specified when building LAMMPS with the GPU library, via settings in the lib/gpu/Makefile that is used.

The blocksize keyword allows you to tweak the number of threads used per thread block. This number should be a multiple of 32 (for GPUs) and its maximum depends on the specific GPU hardware. Typical choices are 64, 128, or 256. A larger blocksize increases occupancy of individual GPU cores, but reduces the total number of thread blocks, thus may lead to load imbalance.


The intel style invokes settings associated with the use of the USER-INTEL package. All of its settings, except the omp and mode keywords, are ignored if LAMMPS was not built with Xeon Phi coprocessor support. All of its settings, including the omp and mode keyword are applicable if LAMMPS was built with coprocessor support.

The Nphi argument sets the number of coprocessors per node. This can be set to any value, including 0, if LAMMPS was not built with coprocessor support.

Optional keyword/value pairs can also be specified. Each has a default value as listed below.

The omp keyword determines the number of OpenMP threads allocated for each MPI task when any portion of the interactions computed by a USER-INTEL pair style are run on the CPU. This can be the case even if LAMMPS was built with coprocessor support; see the balance keyword discussion below. If you are running with less MPI tasks/node than there are CPUs, it can be advantageous to use OpenMP threading on the CPUs.

Note

The omp keyword has nothing to do with coprocessor threads on the Xeon Phi; see the tpc and tptask keywords below for a discussion of coprocessor threads.

The Nthread value for the omp keyword sets the number of OpenMP threads allocated for each MPI task. Setting Nthread = 0 (the default) instructs LAMMPS to use whatever value is the default for the given OpenMP environment. This is usually determined via the OMP_NUM_THREADS environment variable or the compiler runtime, which is usually a value of 1.

For more details, including examples of how to set the OMP_NUM_THREADS environment variable, see the discussion of the Nthreads setting on this doc page for the “package omp” command. Nthreads is a required argument for the USER-OMP package. Its meaning is exactly the same for the USER-INTEL package.

Note

If you build LAMMPS with both the USER-INTEL and USER-OMP packages, be aware that both packages allow setting of the Nthreads value via their package commands, but there is only a single global Nthreads value used by OpenMP. Thus if both package commands are invoked, you should insure the two values are consistent. If they are not, the last one invoked will take precedence, for both packages. Also note that if the “-sf hybrid intel omp” command-line switch is used, it invokes a “package intel” command, followed by a “package omp” command, both with a setting of Nthreads = 0.

The mode keyword determines the precision mode to use for computing pair style forces, either on the CPU or on the coprocessor, when using a USER-INTEL supported pair style. It can take a value of single, mixed which is the default, or double. Single means single precision is used for the entire force calculation. Mixed means forces between a pair of atoms are computed in single precision, but accumulated and stored in double precision, including storage of forces, torques, energies, and virial quantities. Double means double precision is used for the entire force calculation.

The lrt keyword can be used to enable “Long Range Thread (LRT)” mode. It can take a value of yes to enable and no to disable. LRT mode generates an extra thread (in addition to any OpenMP threads specified with the OMP_NUM_THREADS environment variable or the omp keyword). The extra thread is dedicated for performing part of the PPPM solver computations and communications. This can improve parallel performance on processors supporting Simultaneous Multithreading (SMT) such as Hyperthreading on Intel processors. In this mode, one additional thread is generated per MPI process. LAMMPS will generate a warning in the case that more threads are used than available in SMT hardware on a node. If the PPPM solver from the USER-INTEL package is not used, then the LRT setting is ignored and no extra threads are generated. Enabling LRT will replace the run_style with the verlet/lrt/intel style that is identical to the default verlet style aside from supporting the LRT feature.

The balance keyword sets the fraction of pair style work offloaded to the coprocessor for split values between 0.0 and 1.0 inclusive. While this fraction of work is running on the coprocessor, other calculations will run on the host, including neighbor and pair calculations that are not offloaded, as well as angle, bond, dihedral, kspace, and some MPI communications. If split is set to -1, the fraction of work is dynamically adjusted automatically throughout the run. This typically give performance within 5 to 10 percent of the optimal fixed fraction.

The ghost keyword determines whether or not ghost atoms, i.e. atoms at the boundaries of processor sub-domains, are offloaded for neighbor and force calculations. When the value = “no”, ghost atoms are not offloaded. This option can reduce the amount of data transfer with the coprocessor and can also overlap MPI communication of forces with computation on the coprocessor when the newton pair setting is “on”. When the value = “yes”, ghost atoms are offloaded. In some cases this can provide better performance, especially if the balance fraction is high.

The tpc keyword sets the max # of coprocessor threads Ntpc that will run on each core of the coprocessor. The default value = 4, which is the number of hardware threads per core supported by the current generation Xeon Phi chips.

The tptask keyword sets the max # of coprocessor threads (Ntptask* assigned to each MPI task. The default value = 240, which is the total # of threads an entire current generation Xeon Phi chip can run (240 = 60 cores * 4 threads/core). This means each MPI task assigned to the Phi will enough threads for the chip to run the max allowed, even if only 1 MPI task is assigned. If 8 MPI tasks are assigned to the Phi, each will run with 30 threads. If you wish to limit the number of threads per MPI task, set tptask to a smaller value. E.g. for tptask = 16, if 8 MPI tasks are assigned, each will run with 16 threads, for a total of 128.

Note that the default settings for tpc and tptask are fine for most problems, regardless of how many MPI tasks you assign to a Phi.

The no_affinity keyword will turn off automatic setting of core affinity for MPI tasks and OpenMP threads on the host when using offload to a coprocessor. Affinity settings are used when possible to prevent MPI tasks and OpenMP threads from being on separate NUMA domains and to prevent offload threads from interfering with other processes/threads used for LAMMPS.


The kokkos style invokes settings associated with the use of the KOKKOS package.

All of the settings are optional keyword/value pairs. Each has a default value as listed below.

The neigh keyword determines how neighbor lists are built. A value of half uses a thread-safe variant of half-neighbor lists, the same as used by most pair styles in LAMMPS.

A value of full uses a full neighbor lists and is the default. This performs twice as much computation as the half option, however that is often a win because it is thread-safe and doesn’t require atomic operations in the calculation of pair forces. For that reason, full is the default setting. However, when running in MPI-only mode with 1 thread per MPI task, half neighbor lists will typically be faster, just as it is for non-accelerated pair styles. Similarly, the neigh/qeq keyword determines how neighbor lists are built for fix qeq/reax/kk. If not explicitly set, the value of neigh/qeq will match neigh.

The newton keyword sets the Newton flags for pairwise and bonded interactions to off or on, the same as the newton command allows. The default is off because this will almost always give better performance for the KOKKOS package. This means more computation is done, but less communication. However, when running in MPI-only mode with 1 thread per MPI task, a value of on will typically be faster, just as it is for non-accelerated pair styles.

The binsize keyword sets the size of bins used to bin atoms in neighbor list builds. The same value can be set by the neigh_modify binsize command. Making it an option in the package kokkos command allows it to be set from the command line. The default value is 0.0, which means the LAMMPS default will be used, which is bins = 1/2 the size of the pairwise cutoff + neighbor skin distance. This is fine when neighbor lists are built on the CPU. For GPU builds, a 2x larger binsize equal to the pairwise cutoff + neighbor skin, is often faster, which can be set by this keyword. Note that if you use a longer-than-usual pairwise cutoff, e.g. to allow for a smaller fraction of KSpace work with a long-range Coulombic solver because the GPU is faster at performing pairwise interactions, then this rule of thumb may give too large a binsize.

The comm and comm/exchange and comm/forward keywords determine whether the host or device performs the packing and unpacking of data when communicating per-atom data between processors. “Exchange” communication happens only on timesteps that neighbor lists are rebuilt. The data is only for atoms that migrate to new processors. “Forward” communication happens every timestep. The data is for atom coordinates and any other atom properties that needs to be updated for ghost atoms owned by each processor.

The comm keyword is simply a short-cut to set the same value for both the comm/exchange and comm/forward keywords.

The value options for all 3 keywords are no or host or device. A value of no means to use the standard non-KOKKOS method of packing/unpacking data for the communication. A value of host means to use the host, typically a multi-core CPU, and perform the packing/unpacking in parallel with threads. A value of device means to use the device, typically a GPU, to perform the packing/unpacking operation.

The optimal choice for these keywords depends on the input script and the hardware used. The no value is useful for verifying that the Kokkos-based host and device values are working correctly. It may also be the fastest choice when using Kokkos styles in MPI-only mode (i.e. with a thread count of 1).

When running on CPUs or Xeon Phi, the host and device values work identically. When using GPUs, the device value will typically be optimal if all of your styles used in your input script are supported by the KOKKOS package. In this case data can stay on the GPU for many timesteps without being moved between the host and GPU, if you use the device value. This requires that your MPI is able to access GPU memory directly. Currently that is true for OpenMPI 1.8 (or later versions), Mvapich2 1.9 (or later), and CrayMPI. If your script uses styles (e.g. fixes) which are not yet supported by the KOKKOS package, then data has to be move between the host and device anyway, so it is typically faster to let the host handle communication, by using the host value. Using host instead of no will enable use of multiple threads to pack/unpack communicated data.


The omp style invokes settings associated with the use of the USER-OMP package.

The Nthread argument sets the number of OpenMP threads allocated for each MPI task. For example, if your system has nodes with dual quad-core processors, it has a total of 8 cores per node. You could use two MPI tasks per node (e.g. using the -ppn option of the mpirun command in MPICH or -npernode in OpenMPI), and set Nthreads = 4. This would use all 8 cores on each node. Note that the product of MPI tasks * threads/task should not exceed the physical number of cores (on a node), otherwise performance will suffer.

Setting Nthread = 0 instructs LAMMPS to use whatever value is the default for the given OpenMP environment. This is usually determined via the OMP_NUM_THREADS environment variable or the compiler runtime. Note that in most cases the default for OpenMP capable compilers is to use one thread for each available CPU core when OMP_NUM_THREADS is not explicitly set, which can lead to poor performance.

Here are examples of how to set the environment variable when launching LAMMPS:

env OMP_NUM_THREADS=4 lmp_machine -sf omp -in in.script
env OMP_NUM_THREADS=2 mpirun -np 2 lmp_machine -sf omp -in in.script
mpirun -x OMP_NUM_THREADS=2 -np 2 lmp_machine -sf omp -in in.script

or you can set it permanently in your shell’s start-up script. All three of these examples use a total of 4 CPU cores.

Note that different MPI implementations have different ways of passing the OMP_NUM_THREADS environment variable to all MPI processes. The 2nd example line above is for MPICH; the 3rd example line with -x is for OpenMPI. Check your MPI documentation for additional details.

What combination of threads and MPI tasks gives the best performance is difficult to predict and can depend on many components of your input. Not all features of LAMMPS support OpenMP threading via the USER-OMP package and the parallel efficiency can be very different, too.

Optional keyword/value pairs can also be specified. Each has a default value as listed below.

The neigh keyword specifies whether neighbor list building will be multi-threaded in addition to force calculations. If neigh is set to no then neighbor list calculation is performed only by MPI tasks with no OpenMP threading. If mode is yes (the default), a multi-threaded neighbor list build is used. Using neigh = yes is almost always faster and should produce identical neighbor lists at the expense of using more memory. Specifically, neighbor list pages are allocated for all threads at the same time and each thread works within its own pages.


Restrictions

This command cannot be used after the simulation box is defined by a read_data or create_box command.

The gpu style of this command can only be invoked if LAMMPS was built with the GPU package. See the Making LAMMPS section for more info.

The intel style of this command can only be invoked if LAMMPS was built with the USER-INTEL package. See the Making LAMMPS section for more info.

The kk style of this command can only be invoked if LAMMPS was built with the KOKKOS package. See the Making LAMMPS section for more info.

The omp style of this command can only be invoked if LAMMPS was built with the USER-OMP package. See the Making LAMMPS section for more info.

Default

For the GPU package, the default is Ngpu = 1 and the option defaults are neigh = yes, newton = off, binsize = 0.0, split = 1.0, gpuID = 0 to Ngpu-1, tpa = 1, and device = not used. These settings are made automatically if the “-sf gpu” command-line switch is used. If it is not used, you must invoke the package gpu command in your input script or via the “-pk gpu” command-line switch.

For the USER-INTEL package, the default is Nphi = 1 and the option defaults are omp = 0, mode = mixed, lrt = no, balance = -1, tpc = 4, tptask = 240. The default ghost option is determined by the pair style being used. This value is output to the screen in the offload report at the end of each run. Note that all of these settings, except “omp” and “mode”, are ignored if LAMMPS was not built with Xeon Phi coprocessor support. These settings are made automatically if the “-sf intel” command-line switch is used. If it is not used, you must invoke the package intel command in your input script or or via the “-pk intel” command-line switch.

For the KOKKOS package, the option defaults neigh = full, neigh/qeq
= full, newton = off, binsize = 0.0, and comm = device. These settings are made automatically by the required “-k on” command-line switch. You can change them bu using the

package kokkos command in your input script or via the “-pk kokkos” command-line switch.

For the OMP package, the default is Nthreads = 0 and the option defaults are neigh = yes. These settings are made automatically if the “-sf omp” command-line switch is used. If it is not used, you must invoke the package omp command in your input script or via the “-pk omp” command-line switch.