git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8911 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2012-10-05 15:32:01 +00:00
parent e909744928
commit ddfb476604
6 changed files with 28 additions and 6 deletions

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@ -349,6 +349,13 @@ hardware.
expt with differing numbers of CPUs vs GPU - can't tell what is fastest
give command line switches in examples
</P>
<P>I am not very clear to the meaning of "Max Mem / Proc"
in the "GPU Time Info (average)".
Is it the maximal of GPU memory used by one CPU core?
</P>
<P>It is the maximum memory used at one time on the GPU for data storage by
a single MPI process. - Mike
</P>
<P><B>Hardware and software requirements:</B>
</P>
<P>To use this package, you currently need to have specific NVIDIA

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@ -348,7 +348,12 @@ NOTE:
give command line switches in examples
I am not very clear to the meaning of "Max Mem / Proc"
in the "GPU Time Info (average)".
Is it the maximal of GPU memory used by one CPU core?
It is the maximum memory used at one time on the GPU for data storage by
a single MPI process. - Mike
[Hardware and software requirements:]

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@ -101,19 +101,19 @@ commands, they only need to be specified once for each atom type.
non-zero, the three values are assigned to atom type I. If all the
epsilon_i values are zero, they are ignored. If any of epsilon_j_a,
epsilon_j_b, epsilon_j_c are non-zero, the three values are assigned
to atom type J. If all three epsilon_i values are zero, they are
to atom type J. If all three epsilon_j values are zero, they are
ignored. Thus the typical way to define the epsilon_i and epsilon_j
coefficients is to list their values in "pair_coeff I J" commands when
I = J, but set them to 0.0 when I != J. If you do list them when I !=
J, you should insure they are consistent with their values in other
pair_coeff commands.
pair_coeff commands, since only the last setting will be in effect.
</P>
<P>Note that if this potential is being used as a sub-style of
<A HREF = "pair_hybrid.html">pair_style hybrid</A>, and there is no "pair_coeff I I"
setting made for Gay-Berne for a particular type I (because I-I
interactions are computed by another hybrid pair potential), then you
still need to insure the epsilon a,b,c coefficients are assigned to
that type in a "pair_coeff I J" command.
that type. e.g. in a "pair_coeff I J" command.
</P>
<P>IMPORTANT NOTE: If the epsilon a = b = c for an atom type, and if the
shape of the particle itself is spherical, meaning its 3 shape

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@ -96,19 +96,19 @@ Specifically, if any of epsilon_i_a, epsilon_i_b, epsilon_i_c are
non-zero, the three values are assigned to atom type I. If all the
epsilon_i values are zero, they are ignored. If any of epsilon_j_a,
epsilon_j_b, epsilon_j_c are non-zero, the three values are assigned
to atom type J. If all three epsilon_i values are zero, they are
to atom type J. If all three epsilon_j values are zero, they are
ignored. Thus the typical way to define the epsilon_i and epsilon_j
coefficients is to list their values in "pair_coeff I J" commands when
I = J, but set them to 0.0 when I != J. If you do list them when I !=
J, you should insure they are consistent with their values in other
pair_coeff commands.
pair_coeff commands, since only the last setting will be in effect.
Note that if this potential is being used as a sub-style of
"pair_style hybrid"_pair_hybrid.html, and there is no "pair_coeff I I"
setting made for Gay-Berne for a particular type I (because I-I
interactions are computed by another hybrid pair potential), then you
still need to insure the epsilon a,b,c coefficients are assigned to
that type in a "pair_coeff I J" command.
that type. e.g. in a "pair_coeff I J" command.
IMPORTANT NOTE: If the epsilon a = b = c for an atom type, and if the
shape of the particle itself is spherical, meaning its 3 shape

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@ -109,6 +109,11 @@ restart files. The doc pages for individual pair styles note if this
is the case. This is also true of bond_style hybrid (and angle_style,
dihedral_style, improper_style hybrid).
</P>
<P>All settings made by the <A HREF = "doc/pair_modify.html">pair_modify</A> command,
such as the shift and tail settings, are stored in the restart file
with the pair style. The one exception is the <A HREF = "pair_modify.html">pair_modify
compute</A> setting is not stored.
</P>
<P>Information about <A HREF = "kspace_style.html">kspace_style</A> settings are not
stored in the restart file. Hence if you wish to use an Ewald or PPPM
solver, these commands must be re-issued after the restart file is

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@ -106,6 +106,11 @@ restart files. The doc pages for individual pair styles note if this
is the case. This is also true of bond_style hybrid (and angle_style,
dihedral_style, improper_style hybrid).
All settings made by the "pair_modify"_doc/pair_modify.html command,
such as the shift and tail settings, are stored in the restart file
with the pair style. The one exception is the "pair_modify
compute"_pair_modify.html setting is not stored.
Information about "kspace_style"_kspace_style.html settings are not
stored in the restart file. Hence if you wish to use an Ewald or PPPM
solver, these commands must be re-issued after the restart file is