diff --git a/doc/pair_charmm.html b/doc/pair_charmm.html index 3bee630f9b..6c4f6e4961 100644 --- a/doc/pair_charmm.html +++ b/doc/pair_charmm.html @@ -15,13 +15,15 @@
Syntax:
pair_style style args-
lj/charmm/coul/charmm args = inner outer (inner2) (outer2)
@@ -34,6 +36,10 @@
inner, outer = global switching cutoffs for LJ (and Coulombic if only 2 args)
cutoff = global cutoff for Coulombic (optional, outer is Coulombic cutoff if only 2 args)
+lj/charmm/coul/long/gpu args = inner outer (cutoff) + inner, outer = global switching cutoffs for LJ (and Coulombic if only 2 args) + cutoff = global cutoff for Coulombic (optional, outer is Coulombic cutoff if only 2 args) +
Examples:
pair_style lj/charmm/coul/charmm 8.0 10.0 @@ -86,6 +92,9 @@ applied to the Coulombic term, as in the discussion for pair style command, then the outer LJ cutoff is used as the single Coulombic cutoff. +Style lj/charmm/coul/long/gpu is a GPU-enabled version of style lj/charmm/coul/long. +See more details below. +
Style lj/charmm/coul/long/opt is an optimized version of style lj/charmm/coul/long that should give identical answers. Depending on system size and the processor you are running on, it may be 5-25% @@ -115,6 +124,26 @@ the pair_style command.
+The lj/charmm/coul/long/gpu style is identical to the lj/charmm/coul/long +style, except that each processor off-loads its pairwise calculations to +a GPU chip. Depending on the hardware available on your system this can +provide a significant speed-up. See the Running on +GPUs section of the manual for more details +about hardware and software requirements for using GPUs. +
+More details about these settings and various possible hardware +configuration are in this section of the +manual. +
+Additional requirements in your input script to run with style +lj/charmm/coul/long/gpu are as follows: +
+The newton pair setting must be off and +fix gpu must be used. The fix controls the +essential GPU selection and initialization steps. +
+
+Mixing, shift, table, tail correction, restart, rRESPA info:
For atom type pairs I,J and I != J, the epsilon, sigma, epsilon_14, @@ -154,7 +183,9 @@ support the pair keyword of run_style respa. See the
The lj/charmm/coul/charmm and lj/charmm/coul/charmm/implicit styles are part of the "molecule" package. The lj/charmm/coul/long -style is part of the "kspace" package. The lj/charmm/coul/long/opt +style is part of the "kspace" package. The lj/charmm/coul/long/gpu +style is part of the "gpu" package and also requires the "kspace" +package. The lj/charmm/coul/long/opt style is part of the "opt" package and also requires the "kspace" package. They are only enabled if LAMMPS was built with those package(s) (molecule and kspace are by default). See the Making diff --git a/doc/pair_charmm.txt b/doc/pair_charmm.txt index 5acfab26fe..8d37c3c5cf 100644 --- a/doc/pair_charmm.txt +++ b/doc/pair_charmm.txt @@ -9,13 +9,14 @@ pair_style lj/charmm/coul/charmm command :h3 pair_style lj/charmm/coul/charmm/implicit command :h3 pair_style lj/charmm/coul/long command :h3 +pair_style lj/charmm/coul/long/gpu command :h3 pair_style lj/charmm/coul/long/opt command :h3 [Syntax:] pair_style style args :pre -style = {lj/charmm/coul/charmm} or {lj/charmm/coul/charmm/implicit} or {lj/charmm/coul/long} or {lj/charmm/coul/long/opt} +style = {lj/charmm/coul/charmm} or {lj/charmm/coul/charmm/implicit} or {lj/charmm/coul/long} or {lj/charmm/coul/long/gpu} or {lj/charmm/coul/long/opt} args = list of arguments for a particular style :ul {lj/charmm/coul/charmm} args = inner outer (inner2) (outer2) inner, outer = global switching cutoffs for Lennard Jones (and Coulombic if only 2 args) @@ -26,6 +27,9 @@ args = list of arguments for a particular style :ul {lj/charmm/coul/long} args = inner outer (cutoff) inner, outer = global switching cutoffs for LJ (and Coulombic if only 2 args) cutoff = global cutoff for Coulombic (optional, outer is Coulombic cutoff if only 2 args) :pre + {lj/charmm/coul/long/gpu} args = inner outer (cutoff) + inner, outer = global switching cutoffs for LJ (and Coulombic if only 2 args) + cutoff = global cutoff for Coulombic (optional, outer is Coulombic cutoff if only 2 args) :pre [Examples:] @@ -79,6 +83,9 @@ applied to the Coulombic term, as in the discussion for pair style command, then the outer LJ cutoff is used as the single Coulombic cutoff. +Style {lj/charmm/coul/long/gpu} is a GPU-enabled version of style {lj/charmm/coul/long}. +See more details below. + Style {lj/charmm/coul/long/opt} is an optimized version of style {lj/charmm/coul/long} that should give identical answers. Depending on system size and the processor you are running on, it may be 5-25% @@ -108,6 +115,26 @@ the pair_style command. :line +The {lj/charmm/coul/long/gpu} style is identical to the {lj/charmm/coul/long} +style, except that each processor off-loads its pairwise calculations to +a GPU chip. Depending on the hardware available on your system this can +provide a significant speed-up. See the "Running on +GPUs"_Section_start.html#2_8 section of the manual for more details +about hardware and software requirements for using GPUs. + +More details about these settings and various possible hardware +configuration are in "this section"_Section_start.html#2_8 of the +manual. + +Additional requirements in your input script to run with style +{lj/charmm/coul/long/gpu} are as follows: + +The "newton pair"_newton.html setting must be {off} and +"fix gpu"_fix_gpu.html must be used. The fix controls the +essential GPU selection and initialization steps. + +:line + [Mixing, shift, table, tail correction, restart, rRESPA info]: For atom type pairs I,J and I != J, the epsilon, sigma, epsilon_14, @@ -147,7 +174,9 @@ support the {pair} keyword of run_style respa. See the The {lj/charmm/coul/charmm} and {lj/charmm/coul/charmm/implicit} styles are part of the "molecule" package. The {lj/charmm/coul/long} -style is part of the "kspace" package. The {lj/charmm/coul/long/opt} +style is part of the "kspace" package. The {lj/charmm/coul/long/gpu} +style is part of the "gpu" package and also requires the "kspace" +package. The {lj/charmm/coul/long/opt} style is part of the "opt" package and also requires the "kspace" package. They are only enabled if LAMMPS was built with those package(s) (molecule and kspace are by default). See the "Making diff --git a/doc/pair_coeff.html b/doc/pair_coeff.html index 3f5accaabb..36f8c74033 100644 --- a/doc/pair_coeff.html +++ b/doc/pair_coeff.html @@ -119,6 +119,7 @@ the pair_style command, and coefficients specified by the associated
-- pair_style lj/charmm/coul/charmm - CHARMM potential with cutoff Coulomb
- pair_style lj/charmm/coul/charmm/implicit - CHARMM for implicit solvent
- pair_style lj/charmm/coul/long - CHARMM with long-range Coulomb +
- pair_style lj/charmm/coul/long/gpu - GPU-enabled version of CHARMM with long-range Coulomb
- pair_style lj/charmm/coul/long/opt - optimized version of CHARMM with long-range Coulomb
- pair_style lj/class2 - COMPASS (class 2) force field with no Coulomb
- pair_style lj/class2/coul/cut - COMPASS with cutoff Coulomb @@ -127,14 +128,17 @@ the pair_style command, and coefficients specified by the associated
- pair_style lj/cut/gpu - GPU-enabled version of cutoff LJ
- pair_style lj/cut/opt - optimized version of cutoff LJ
- pair_style lj/cut/coul/cut - LJ with cutoff Coulomb +
- pair_style lj/cut/coul/cut/gpu - GPU-enabled version of LJ with cutoff Coulomb
- pair_style lj/cut/coul/debye - LJ with Debye screening added to Coulomb
- pair_style lj/cut/coul/long - LJ with long-range Coulomb +
- pair_style lj/cut/coul/long/gpu - GPU-enabled version of LJ with long-range Coulomb
- pair_style lj/cut/coul/long/tip4p - LJ with long-range Coulomb for TIP4P water
- pair_style lj/expand - Lennard-Jones for variable size particles
- pair_style lj/gromacs - GROMACS-style Lennard-Jones potential
- pair_style lj/gromacs/coul/gromacs - GROMACS-style LJ and Coulombic potential
- pair_style lj/smooth - smoothed Lennard-Jones potential
- pair_style lj96/cut - Lennard-Jones 9/6 potential +
- pair_style lj96/cut/gpu - GPU-enabled version of Lennard-Jones 9/6
- pair_style lubricate - hydrodynamic lubrication forces
- pair_style meam - modified embedded atom method (MEAM)
- pair_style morse - Morse potential diff --git a/doc/pair_coeff.txt b/doc/pair_coeff.txt index 72e8c2356b..09c2dc401a 100644 --- a/doc/pair_coeff.txt +++ b/doc/pair_coeff.txt @@ -116,6 +116,7 @@ the pair_style command, and coefficients specified by the associated "pair_style lj/charmm/coul/charmm"_pair_charmm.html - CHARMM potential with cutoff Coulomb "pair_style lj/charmm/coul/charmm/implicit"_pair_charmm.html - CHARMM for implicit solvent "pair_style lj/charmm/coul/long"_pair_charmm.html - CHARMM with long-range Coulomb +"pair_style lj/charmm/coul/long/gpu"_pair_charmm.html - GPU-enabled version of CHARMM with long-range Coulomb "pair_style lj/charmm/coul/long/opt"_pair_charmm.html - optimized version of CHARMM with long-range Coulomb "pair_style lj/class2"_pair_class2.html - COMPASS (class 2) force field with no Coulomb "pair_style lj/class2/coul/cut"_pair_class2.html - COMPASS with cutoff Coulomb @@ -124,14 +125,17 @@ the pair_style command, and coefficients specified by the associated "pair_style lj/cut/gpu"_pair_lj.html - GPU-enabled version of cutoff LJ "pair_style lj/cut/opt"_pair_lj.html - optimized version of cutoff LJ "pair_style lj/cut/coul/cut"_pair_lj.html - LJ with cutoff Coulomb +"pair_style lj/cut/coul/cut/gpu"_pair_lj.html - GPU-enabled version of LJ with cutoff Coulomb "pair_style lj/cut/coul/debye"_pair_lj.html - LJ with Debye screening added to Coulomb "pair_style lj/cut/coul/long"_pair_lj.html - LJ with long-range Coulomb +"pair_style lj/cut/coul/long/gpu"_pair_lj.html - GPU-enabled version of LJ with long-range Coulomb "pair_style lj/cut/coul/long/tip4p"_pair_lj.html - LJ with long-range Coulomb for TIP4P water "pair_style lj/expand"_pair_lj_expand.html - Lennard-Jones for variable size particles "pair_style lj/gromacs"_pair_gromacs.html - GROMACS-style Lennard-Jones potential "pair_style lj/gromacs/coul/gromacs"_pair_gromacs.html - GROMACS-style LJ and Coulombic potential "pair_style lj/smooth"_pair_lj_smooth.html - smoothed Lennard-Jones potential "pair_style lj96/cut"_pair_lj96_cut.html - Lennard-Jones 9/6 potential +"pair_style lj96/cut/gpu"_pair_lj96_cut.html - GPU-enabled version of Lennard-Jones 9/6 "pair_style lubricate"_pair_lubricate.html - hydrodynamic lubrication forces "pair_style meam"_pair_meam.html - modified embedded atom method (MEAM) "pair_style morse"_pair_morse.html - Morse potential diff --git a/doc/pair_lj.html b/doc/pair_lj.html index 2c0887eb45..8a01c1c188 100644 --- a/doc/pair_lj.html +++ b/doc/pair_lj.html @@ -199,22 +199,6 @@ speed-up. See the Running on GPUs sectio the manual for more details about hardware and software requirements for using GPUs.
The gpumode and gpuID settings in the pair_style command refer to -how the GPUs on your system are configured. -
-Set gpumode to one/node if you have a single compute "node" on -your system, which may have multiple cores and/or GPUs. GpuID -should be set to the ID of the (first) GPU you wish to use with LAMMPS -(another GPU might be driving your display). -
-Set gpumode to one/gpu if you have multiple compute "nodes" on -your system, with one GPU per node. GpuID should be set to the ID -of the GPU. -
-Set gpumode to multi/gpu if you have multiple compute "nodes" on -your system, each with multiple GPUs. GpuID should be set to the -number of GPUs per node. -
More details about these settings and various possible hardware configuration are in this section of the manual. diff --git a/doc/pair_lj.txt b/doc/pair_lj.txt index 239199f81b..bd69965df4 100644 --- a/doc/pair_lj.txt +++ b/doc/pair_lj.txt @@ -188,22 +188,6 @@ speed-up. See the "Running on GPUs"_Section_start.html#2_8 section of the manual for more details about hardware and software requirements for using GPUs. -The {gpumode} and {gpuID} settings in the pair_style command refer to -how the GPUs on your system are configured. - -Set {gpumode} to {one/node} if you have a single compute "node" on -your system, which may have multiple cores and/or GPUs. {GpuID} -should be set to the ID of the (first) GPU you wish to use with LAMMPS -(another GPU might be driving your display). - -Set {gpumode} to {one/gpu} if you have multiple compute "nodes" on -your system, with one GPU per node. {GpuID} should be set to the ID -of the GPU. - -Set {gpumode} to {multi/gpu} if you have multiple compute "nodes" on -your system, each with multiple GPUs. {GpuID} should be set to the -number of GPUs per node. - More details about these settings and various possible hardware configuration are in "this section"_Section_start.html#2_8 of the manual. diff --git a/doc/pair_style.html b/doc/pair_style.html index 66b2bf8c9f..450428a7bc 100644 --- a/doc/pair_style.html +++ b/doc/pair_style.html @@ -121,6 +121,7 @@ the pair_style command, and coefficients specified by the associated