Commit 5c0c8bb4 authored by sjplimp's avatar sjplimp Committed by GitHub
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Merge pull request #558 from lammps/intel

memory allocation bugfix for USER-INTEL pppm from M Brown
parents 9eeb97b0 9ca9b5e2
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@@ -2,14 +2,18 @@

_Briefly describe the new feature(s), enhancement(s), or bugfix(es) included in this pull request. If this addresses an open GitHub Issue, mention the issue number, e.g. with `fixes #221` or `closes #135`, so that issue will be automatically closed when the pull request is merged_

## Implementation Notes
## Author(s)

_Provide any relevant details about how the changes are implemented, how correctness was verified, how other features - if any - in LAMMPS are affected_
_Please state name and affiliation of the author or authors that should be credited with the changes in this pull request_

## Backward Compatibility

_Please state whether any changes in the pull request break backward compatibility for inputs, and - if yes - explain what has been changed and why_

## Implementation Notes

_Provide any relevant details about how the changes are implemented, how correctness was verified, how other features - if any - in LAMMPS are affected_

## Post Submission Checklist

_Please check the fields below as they are completed_
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@@ -106,6 +106,8 @@ $t should be 2 for Intel Xeon CPUs and 2 or 4 for Intel Xeon Phi :l
For some of the simple 2-body potentials without long-range
electrostatics, performance and scalability can be better with
the "newton off" setting added to the input script :l
For simulations on higher node counts, add "processors * * * grid 
numa" to the beginning of the input script for better scalability :l
If using {kspace_style pppm} in the input script, add
"kspace_modify diff ad" for better performance :l
:ule
@@ -392,6 +394,10 @@ hybrid intel omp"_suffix.html command can also be used within the
input script to automatically append the "omp" suffix to styles when
USER-INTEL styles are not available.

NOTE: For simulations on higher node counts, add "processors * * * 
grid numa"_processors.html" to the beginning of the input script for
better scalability.

When running on many nodes, performance might be better when using
fewer OpenMP threads and more MPI tasks. This will depend on the
simulation and the machine. Using the "verlet/split"_run_style.html
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@@ -14,7 +14,7 @@ read_data file keyword args ... :pre

file = name of data file to read in :ulb,l
zero or more keyword/arg pairs may be appended :l
keyword = {add} or {offset} or {shift} or {extra/atom/types} or {extra/bond/types} or {extra/angle/types} or {extra/dihedral/types} or {extra/improper/types} or {group} or {nocoeff} or {fix} :l
keyword = {add} or {offset} or {shift} or {extra/atom/types} or {extra/bond/types} or {extra/angle/types} or {extra/dihedral/types} or {extra/improper/types} or {extra/bond/per/atom} or {extra/angle/per/atom} or {extra/dihedral/per/atom} or {extra/improper/per/atom} or {group} or {nocoeff} or {fix} :l
  {add} arg = {append} or {Nstart} or {merge}
    append = add new atoms with IDs appended to current IDs
    Nstart = add new atoms with IDs starting with Nstart
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@@ -32,7 +32,7 @@ bond_coeff 1 10.0 1.2
# need to preserve 1-3, 1-4 pairwise interactions during hard collisions

special_bonds   lj/coul 0 1 1
create_bonds    all all 1 1.0 1.5
create_bonds    many all all 1 1.0 1.5

neighbor	0.3 bin
neigh_modify	delay 0 every 1 check yes
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@@ -32,7 +32,7 @@ pair_coeff 1 1 10.0 1.0 2.5
bond_style      harmonic
bond_coeff      1 10.0 1.2

create_bonds    all all 1 1.0 1.5
create_bonds    many all all 1 1.0 1.5

neighbor	0.3 bin
neigh_modify	delay 0 every 1 check yes
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