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@ -349,6 +349,13 @@ hardware.
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expt with differing numbers of CPUs vs GPU - can't tell what is fastest
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give command line switches in examples
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</P>
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<P>I am not very clear to the meaning of "Max Mem / Proc"
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in the "GPU Time Info (average)".
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Is it the maximal of GPU memory used by one CPU core?
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</P>
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<P>It is the maximum memory used at one time on the GPU for data storage by
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a single MPI process. - Mike
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</P>
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<P><B>Hardware and software requirements:</B>
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</P>
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<P>To use this package, you currently need to have specific NVIDIA
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@ -348,7 +348,12 @@ NOTE:
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give command line switches in examples
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I am not very clear to the meaning of "Max Mem / Proc"
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in the "GPU Time Info (average)".
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Is it the maximal of GPU memory used by one CPU core?
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It is the maximum memory used at one time on the GPU for data storage by
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a single MPI process. - Mike
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[Hardware and software requirements:]
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@ -101,19 +101,19 @@ commands, they only need to be specified once for each atom type.
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non-zero, the three values are assigned to atom type I. If all the
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epsilon_i values are zero, they are ignored. If any of epsilon_j_a,
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epsilon_j_b, epsilon_j_c are non-zero, the three values are assigned
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to atom type J. If all three epsilon_i values are zero, they are
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to atom type J. If all three epsilon_j values are zero, they are
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ignored. Thus the typical way to define the epsilon_i and epsilon_j
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coefficients is to list their values in "pair_coeff I J" commands when
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I = J, but set them to 0.0 when I != J. If you do list them when I !=
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J, you should insure they are consistent with their values in other
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pair_coeff commands.
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pair_coeff commands, since only the last setting will be in effect.
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</P>
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<P>Note that if this potential is being used as a sub-style of
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<A HREF = "pair_hybrid.html">pair_style hybrid</A>, and there is no "pair_coeff I I"
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setting made for Gay-Berne for a particular type I (because I-I
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interactions are computed by another hybrid pair potential), then you
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still need to insure the epsilon a,b,c coefficients are assigned to
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that type in a "pair_coeff I J" command.
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that type. e.g. in a "pair_coeff I J" command.
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</P>
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<P>IMPORTANT NOTE: If the epsilon a = b = c for an atom type, and if the
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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
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non-zero, the three values are assigned to atom type I. If all the
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epsilon_i values are zero, they are ignored. If any of epsilon_j_a,
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epsilon_j_b, epsilon_j_c are non-zero, the three values are assigned
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to atom type J. If all three epsilon_i values are zero, they are
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to atom type J. If all three epsilon_j values are zero, they are
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ignored. Thus the typical way to define the epsilon_i and epsilon_j
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coefficients is to list their values in "pair_coeff I J" commands when
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I = J, but set them to 0.0 when I != J. If you do list them when I !=
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J, you should insure they are consistent with their values in other
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pair_coeff commands.
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pair_coeff commands, since only the last setting will be in effect.
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Note that if this potential is being used as a sub-style of
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"pair_style hybrid"_pair_hybrid.html, and there is no "pair_coeff I I"
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setting made for Gay-Berne for a particular type I (because I-I
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interactions are computed by another hybrid pair potential), then you
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still need to insure the epsilon a,b,c coefficients are assigned to
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that type in a "pair_coeff I J" command.
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that type. e.g. in a "pair_coeff I J" command.
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IMPORTANT NOTE: If the epsilon a = b = c for an atom type, and if the
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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
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is the case. This is also true of bond_style hybrid (and angle_style,
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dihedral_style, improper_style hybrid).
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</P>
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<P>All settings made by the <A HREF = "doc/pair_modify.html">pair_modify</A> command,
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such as the shift and tail settings, are stored in the restart file
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with the pair style. The one exception is the <A HREF = "pair_modify.html">pair_modify
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compute</A> setting is not stored.
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</P>
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<P>Information about <A HREF = "kspace_style.html">kspace_style</A> settings are not
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stored in the restart file. Hence if you wish to use an Ewald or PPPM
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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
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is the case. This is also true of bond_style hybrid (and angle_style,
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dihedral_style, improper_style hybrid).
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All settings made by the "pair_modify"_doc/pair_modify.html command,
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such as the shift and tail settings, are stored in the restart file
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with the pair style. The one exception is the "pair_modify
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compute"_pair_modify.html setting is not stored.
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Information about "kspace_style"_kspace_style.html settings are not
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stored in the restart file. Hence if you wish to use an Ewald or PPPM
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solver, these commands must be re-issued after the restart file is
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