forked from lijiext/lammps
more spelling fixes and occational re-edits
This commit is contained in:
parent
c6c00ee7ee
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@ -750,7 +750,7 @@ a global PLUMED installation or downloading it during building LAMMPS.
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-D PLUMED_MODE=value # Linkage mode for PLUMED, value = static (default), shared, or runtime :pre
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-D PLUMED_MODE=value # Linkage mode for PLUMED, value = static (default), shared, or runtime :pre
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If DOWNLOAD_PLUMED is set to "yes", the PLUMED library will be
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If DOWNLOAD_PLUMED is set to "yes", the PLUMED library will be
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downloaded (the version of that is hardcoded to a vetted version of
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downloaded (the version of that is hard-coded to a vetted version of
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PLUMED, usually a recent stable release version) and built inside the
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PLUMED, usually a recent stable release version) and built inside the
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CMake build directory. If DOWNLOAD_PLUMED is set to "no" (the default),
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CMake build directory. If DOWNLOAD_PLUMED is set to "no" (the default),
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CMake will try to detect an installed version of PLUMED and link to
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CMake will try to detect an installed version of PLUMED and link to
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@ -788,7 +788,7 @@ Note that 2 symbolic (soft) links, "includelink" and "liblink" are
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created in lib/plumed to point into the location of the PLUMED build to
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created in lib/plumed to point into the location of the PLUMED build to
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use and also a new file lib/plumed/Makefile.lammps is created with
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use and also a new file lib/plumed/Makefile.lammps is created with
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settings suitable for LAMMPS to compile and link PLUMED in the desired
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settings suitable for LAMMPS to compile and link PLUMED in the desired
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linkage mode. After this step is compleded, you can install the
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linkage mode. After this step is completed, you can install the
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USER-PLUMED package and compile LAMMPS in the usual manner:
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USER-PLUMED package and compile LAMMPS in the usual manner:
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make yes-user-plumed
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make yes-user-plumed
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@ -804,7 +804,7 @@ operating systems, using the static linkage is expected to be the most
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portable, and thus set to be the default.
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portable, and thus set to be the default.
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If you want to change the linkage mode, you have to re-run "make
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If you want to change the linkage mode, you have to re-run "make
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lib-plumed" with the desired settings [and] do a reinstall if the
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lib-plumed" with the desired settings [and] do a re-install if the
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USER-PLUMED package with "make yes-user-plumed" to update the required
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USER-PLUMED package with "make yes-user-plumed" to update the required
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makefile settings with the changes in the lib/plumed folder.
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makefile settings with the changes in the lib/plumed folder.
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@ -139,7 +139,7 @@ adequate.
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[Makefile.machine setting]:
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[Makefile.machine setting]:
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LMP_INC = -DLAMMPS_SMALLBIG # or -DLAMMPS_BIGBIG or -DLAMMPS_SMALLSMALL :pre
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LMP_INC = -DLAMMPS_SMALLBIG # or -DLAMMPS_BIGBIG or -DLAMMPS_SMALLSMALL :pre
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# default is LAMMMPS_SMALLBIG if not specified
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# default is LAMMPS_SMALLBIG if not specified
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[CMake and make info]:
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[CMake and make info]:
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The default "smallbig" setting allows for simulations with:
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The default "smallbig" setting allows for simulations with:
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@ -66,7 +66,7 @@ In case of problems, you are recommended to contact somebody with
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experience in using cygwin. If you do come across portability problems
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experience in using cygwin. If you do come across portability problems
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requiring changes to the LAMMPS source code, or figure out corrections
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requiring changes to the LAMMPS source code, or figure out corrections
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yourself, please report them on the lammps-users mailing list, or file
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yourself, please report them on the lammps-users mailing list, or file
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them as an issue or pull request on the LAMMPS github project.
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them as an issue or pull request on the LAMMPS GitHub project.
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Using a cross-compiler :h4,link(cross)
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Using a cross-compiler :h4,link(cross)
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@ -91,7 +91,7 @@ See the "variable"_variable.html command for more details of how
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strings are assigned to variables and evaluated, and how they can be
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strings are assigned to variables and evaluated, and how they can be
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used in input script commands.
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used in input script commands.
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(4) The line is broken into "words" separated by whitespace (tabs,
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(4) The line is broken into "words" separated by white-space (tabs,
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spaces). Note that words can thus contain letters, digits,
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spaces). Note that words can thus contain letters, digits,
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underscores, or punctuation characters.
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underscores, or punctuation characters.
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@ -421,9 +421,9 @@ This is an internal error. It should normally not occur. :dd
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This is an internal error. It should normally not occur. :dd
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This is an internal error. It should normally not occur. :dd
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{Bad real space Coulomb cutoff in fix tune/kspace} :dt
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{Bad real space Coulombic cutoff in fix tune/kspace} :dt
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Fix tune/kspace tried to find the optimal real space Coulomb cutoff using
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Fix tune/kspace tried to find the optimal real space Coulombic cutoff using
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the Newton-Rhaphson method, but found a non-positive or NaN cutoff :dd
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the Newton-Rhaphson method, but found a non-positive or NaN cutoff :dd
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{Balance command before simulation box is defined} :dt
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{Balance command before simulation box is defined} :dt
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@ -3351,21 +3351,21 @@ probably due to errors in the Python code. :dd
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The default minimum order is 2. This can be reset by the
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The default minimum order is 2. This can be reset by the
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kspace_modify minorder command. :dd
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kspace_modify minorder command. :dd
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{Coulomb cut not supported in pair_style buck/long/coul/coul} :dt
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{Coulombic cutoff not supported in pair_style buck/long/coul/coul} :dt
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Must use long-range Coulombic interactions. :dd
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Must use long-range Coulombic interactions. :dd
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{Coulomb cut not supported in pair_style lj/long/coul/long} :dt
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{Coulombic cutoff not supported in pair_style lj/long/coul/long} :dt
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Must use long-range Coulombic interactions. :dd
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Must use long-range Coulombic interactions. :dd
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{Coulomb cut not supported in pair_style lj/long/tip4p/long} :dt
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{Coulombic cutoff not supported in pair_style lj/long/tip4p/long} :dt
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Must use long-range Coulombic interactions. :dd
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Must use long-range Coulombic interactions. :dd
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{Coulomb cutoffs of pair hybrid sub-styles do not match} :dt
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{Coulombic cutoffs of pair hybrid sub-styles do not match} :dt
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If using a Kspace solver, all Coulomb cutoffs of long pair styles must
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If using a Kspace solver, all Coulombic cutoffs of long pair styles must
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be the same. :dd
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be the same. :dd
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{Coulombic cut not supported in pair_style lj/long/dipole/long} :dt
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{Coulombic cut not supported in pair_style lj/long/dipole/long} :dt
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@ -5938,9 +5938,9 @@ map command will force an atom map to be created. :dd
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Self-explanatory. :dd
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Self-explanatory. :dd
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{Input line quote not followed by whitespace} :dt
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{Input line quote not followed by white-space} :dt
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An end quote must be followed by whitespace. :dd
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An end quote must be followed by white-space. :dd
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{Insertion region extends outside simulation box} :dt
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{Insertion region extends outside simulation box} :dt
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@ -7014,7 +7014,7 @@ The kspace accuracy designated in the input must be greater than zero. :dd
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{KSpace accuracy too large to estimate G vector} :dt
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{KSpace accuracy too large to estimate G vector} :dt
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Reduce the accuracy request or specify gwald explicitly
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Reduce the accuracy request or specify gewald explicitly
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via the kspace_modify command. :dd
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via the kspace_modify command. :dd
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{KSpace accuracy too low} :dt
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{KSpace accuracy too low} :dt
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@ -9198,7 +9198,7 @@ creates one large file for all processors. :dd
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{Restart file byte ordering is not recognized} :dt
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{Restart file byte ordering is not recognized} :dt
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The file does not appear to be a LAMMPS restart file since it doesn't
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The file does not appear to be a LAMMPS restart file since it doesn't
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contain a recognized byte-orderomg flag at the beginning. :dd
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contain a recognized byte-ordering flag at the beginning. :dd
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{Restart file byte ordering is swapped} :dt
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{Restart file byte ordering is swapped} :dt
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@ -9410,7 +9410,7 @@ You may also want to boost the page size. :dd
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{Small to big integers are not sized correctly} :dt
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{Small to big integers are not sized correctly} :dt
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This error occurs whenthe sizes of smallint, imageint, tagint, bigint,
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This error occurs when the sizes of smallint, imageint, tagint, bigint,
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as defined in src/lmptype.h are not what is expected. Contact
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as defined in src/lmptype.h are not what is expected. Contact
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the developers if this occurs. :dd
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the developers if this occurs. :dd
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@ -757,7 +757,7 @@ Self-explanatory. :dd
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This may indicate the shell command did not operate as expected. :dd
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This may indicate the shell command did not operate as expected. :dd
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{Should not allow rigid bodies to bounce off relecting walls} :dt
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{Should not allow rigid bodies to bounce off reflecting walls} :dt
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LAMMPS allows this, but their dynamics are not computed correctly. :dd
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LAMMPS allows this, but their dynamics are not computed correctly. :dd
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@ -850,10 +850,10 @@ Most FENE models need this setting for the special_bonds command. :dd
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Most FENE models need this setting for the special_bonds command. :dd
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Most FENE models need this setting for the special_bonds command. :dd
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{Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions} :dt
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{Using a many-body potential with bonds/angles/dihedrals and special_bond exclusions} :dt
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This is likely not what you want to do. The exclusion settings will
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This is likely not what you want to do. The exclusion settings will
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eliminate neighbors in the neighbor list, which the manybody potential
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eliminate neighbors in the neighbor list, which the many-body potential
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needs to calculated its terms correctly. :dd
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needs to calculated its terms correctly. :dd
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{Using compute temp/deform with inconsistent fix deform remap option} :dt
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{Using compute temp/deform with inconsistent fix deform remap option} :dt
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@ -78,7 +78,7 @@ micelle: self-assembly of small lipid-like molecules into 2d bilayers
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min: energy minimization of 2d LJ melt
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min: energy minimization of 2d LJ melt
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mscg: parameterize a multi-scale coarse-graining (MSCG) model
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mscg: parameterize a multi-scale coarse-graining (MSCG) model
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msst: MSST shock dynamics
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msst: MSST shock dynamics
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nb3b: use of nonbonded 3-body harmonic pair style
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nb3b: use of non-bonded 3-body harmonic pair style
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neb: nudged elastic band (NEB) calculation for barrier finding
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neb: nudged elastic band (NEB) calculation for barrier finding
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nemd: non-equilibrium MD of 2d sheared system
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nemd: non-equilibrium MD of 2d sheared system
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obstacle: flow around two voids in a 2d channel
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obstacle: flow around two voids in a 2d channel
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@ -22,8 +22,8 @@ commands, to calculate various properties of a system:
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"fix ave/chunk"_fix_ave_chunk.html
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"fix ave/chunk"_fix_ave_chunk.html
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any of the "compute */chunk"_compute.html commands :ul
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any of the "compute */chunk"_compute.html commands :ul
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Here, each of the 4 kinds of chunk-related commands is briefly
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Here a brief overview for each of the 4 kinds of chunk-related commands
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overviewed. Then some examples are given of how to compute different
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is provided. Then some examples are given of how to compute different
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properties with chunk commands.
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properties with chunk commands.
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Compute chunk/atom command: :h4
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Compute chunk/atom command: :h4
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@ -87,7 +87,7 @@ DFT forces, thru a Python wrapper script on VASP.
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Here is how to launch a client and server code together for any of the
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Here is how to launch a client and server code together for any of the
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4 modes of message exchange that the "message"_message.html command
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4 modes of message exchange that the "message"_message.html command
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and the CSlib support. Here LAMMPS is used as both the client and
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and the CSlib support. Here LAMMPS is used as both the client and
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server code. Another code could be subsitituted for either.
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server code. Another code could be substituted for either.
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The examples below show launching both codes from the same window (or
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The examples below show launching both codes from the same window (or
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batch script), using the "&" character to launch the first code in the
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batch script), using the "&" character to launch the first code in the
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@ -19,7 +19,7 @@ polarizable"_Howto_polarizable.html doc page for a discussion of all
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the polarizable models available in LAMMPS.
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the polarizable models available in LAMMPS.
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Technically, shells are attached to the cores by a spring force f =
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Technically, shells are attached to the cores by a spring force f =
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k*r where k is a parametrized spring constant and r is the distance
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k*r where k is a parameterized spring constant and r is the distance
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between the core and the shell. The charges of the core and the shell
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between the core and the shell. The charges of the core and the shell
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add up to the ion charge, thus q(ion) = q(core) + q(shell). This
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add up to the ion charge, thus q(ion) = q(core) + q(shell). This
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setup introduces the ion polarizability (alpha) given by
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setup introduces the ion polarizability (alpha) given by
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@ -111,7 +111,7 @@ the core and shell particles corresponds to the polarization,
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hereby an instantaneous relaxation of the shells is approximated
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hereby an instantaneous relaxation of the shells is approximated
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and a fast core/shell spring frequency ensures a nearly constant
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and a fast core/shell spring frequency ensures a nearly constant
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internal kinetic energy during the simulation.
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internal kinetic energy during the simulation.
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Thermostats can alter this polarization behaviour, by scaling the
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Thermostats can alter this polarization behavior, by scaling the
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internal kinetic energy, meaning the shell will not react freely to
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internal kinetic energy, meaning the shell will not react freely to
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its electrostatic environment.
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its electrostatic environment.
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Therefore it is typically desirable to decouple the relative motion of
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Therefore it is typically desirable to decouple the relative motion of
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@ -165,7 +165,7 @@ fix_modify press_bar temp CSequ press thermo_press_lmp # pressure modification
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If "compute temp/cs"_compute_temp_cs.html is used, the decoupled
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If "compute temp/cs"_compute_temp_cs.html is used, the decoupled
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relative motion of the core and the shell should in theory be
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relative motion of the core and the shell should in theory be
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stable. However numerical fluctuation can introduce a small
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stable. However numerical fluctuation can introduce a small
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momentum to the system, which is noticable over long trajectories.
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momentum to the system, which is noticeable over long trajectories.
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Therefore it is recommendable to use the "fix
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Therefore it is recommendable to use the "fix
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momentum"_fix_momentum.html command in combination with "compute
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momentum"_fix_momentum.html command in combination with "compute
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temp/cs"_compute_temp_cs.html when equilibrating the system to
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temp/cs"_compute_temp_cs.html when equilibrating the system to
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@ -74,7 +74,7 @@ command.
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A reasonable approach that combines the upsides of both methods is to
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A reasonable approach that combines the upsides of both methods is to
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make the first run using the {kspace_modify force/disp/real} and
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make the first run using the {kspace_modify force/disp/real} and
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{kspace_modify force/disp/kspace} commands, write down the PPPM
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{kspace_modify force/disp/kspace} commands, write down the PPPM
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parameters from the outut, and specify these parameters using the
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parameters from the output, and specify these parameters using the
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second approach in subsequent runs (which have the same composition,
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second approach in subsequent runs (which have the same composition,
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force field, and approximately the same volume).
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force field, and approximately the same volume).
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@ -17,7 +17,7 @@ for a discussion of all the polarizable models available in LAMMPS.
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The Drude model has a number of features aimed at its use in
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The Drude model has a number of features aimed at its use in
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molecular systems ("Lamoureux and Roux"_#howto-Lamoureux):
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molecular systems ("Lamoureux and Roux"_#howto-Lamoureux):
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Thermostating of the additional degrees of freedom associated with the
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Thermostatting of the additional degrees of freedom associated with the
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induced dipoles at very low temperature, in terms of the reduced
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induced dipoles at very low temperature, in terms of the reduced
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coordinates of the Drude particles with respect to their cores. This
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coordinates of the Drude particles with respect to their cores. This
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makes the trajectory close to that of relaxed induced dipoles. :ulb,l
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makes the trajectory close to that of relaxed induced dipoles. :ulb,l
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@ -82,7 +82,7 @@ decouple the degrees of freedom associated with the Drude oscillators
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from those of the normal atoms. Thermalizing the Drude dipoles at
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from those of the normal atoms. Thermalizing the Drude dipoles at
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temperatures comparable to the rest of the simulation leads to several
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temperatures comparable to the rest of the simulation leads to several
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problems (kinetic energy transfer, very short timestep, etc.), which
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problems (kinetic energy transfer, very short timestep, etc.), which
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can be remediate by the "cold Drude" technique ("Lamoureux and
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can be remedied by the "cold Drude" technique ("Lamoureux and
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Roux"_#Lamoureux2).
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Roux"_#Lamoureux2).
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Two closely related models are used to represent polarization through
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Two closely related models are used to represent polarization through
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@ -213,7 +213,7 @@ of mass of the DC-DP pairs, with relaxation time 100 and with random
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seed 12345. This fix applies also a Langevin thermostat at temperature
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seed 12345. This fix applies also a Langevin thermostat at temperature
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1. to the relative motion of the DPs around their DCs, with relaxation
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1. to the relative motion of the DPs around their DCs, with relaxation
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time 20 and random seed 13977. Only the DCs and non-polarizable
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time 20 and random seed 13977. Only the DCs and non-polarizable
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atoms need to be in this fix's group. LAMMPS will thermostate the DPs
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atoms need to be in this fix's group. LAMMPS will thermostat the DPs
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together with their DC. For this, ghost atoms need to know their
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together with their DC. For this, ghost atoms need to know their
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velocities. Thus you need to add the following command:
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velocities. Thus you need to add the following command:
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@ -360,7 +360,7 @@ fix NPH all nph iso 1. 1. 500 :pre
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It is also possible to use a Nose-Hoover instead of a Langevin
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It is also possible to use a Nose-Hoover instead of a Langevin
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thermostat. This requires to use "{fix
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thermostat. This requires to use "{fix
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drude/transform}"_fix_drude_transform.html just before and after the
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drude/transform}"_fix_drude_transform.html just before and after the
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time intergation fixes. The {fix drude/transform/direct} converts the
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time integration fixes. The {fix drude/transform/direct} converts the
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atomic masses, positions, velocities and forces into a reduced
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atomic masses, positions, velocities and forces into a reduced
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representation, where the DCs transform into the centers of mass of
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representation, where the DCs transform into the centers of mass of
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the DC-DP pairs and the DPs transform into their relative position
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the DC-DP pairs and the DPs transform into their relative position
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@ -396,7 +396,7 @@ global pressure and thus a global temperature whatever the fix group.
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We do want the pressure to correspond to the whole system, but we want
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We do want the pressure to correspond to the whole system, but we want
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the temperature to correspond to the fix group only. We must then use
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the temperature to correspond to the fix group only. We must then use
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the {fix_modify} command for this. In the end, the block of
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the {fix_modify} command for this. In the end, the block of
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instructions for thermostating and barostatting will look like
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instructions for thermostatting and barostatting will look like
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||||||
compute TATOMS ATOMS temp
|
compute TATOMS ATOMS temp
|
||||||
fix DIRECT all drude/transform/direct
|
fix DIRECT all drude/transform/direct
|
||||||
|
|
|
@ -30,7 +30,7 @@ examples/elastic directory described on the "Examples"_Examples.html
|
||||||
doc page.
|
doc page.
|
||||||
|
|
||||||
Calculating elastic constants at finite temperature is more
|
Calculating elastic constants at finite temperature is more
|
||||||
challenging, because it is necessary to run a simulation that perfoms
|
challenging, because it is necessary to run a simulation that performs
|
||||||
time averages of differential properties. One way to do this is to
|
time averages of differential properties. One way to do this is to
|
||||||
measure the change in average stress tensor in an NVT simulations when
|
measure the change in average stress tensor in an NVT simulations when
|
||||||
the cell volume undergoes a finite deformation. In order to balance
|
the cell volume undergoes a finite deformation. In order to balance
|
||||||
|
|
|
@ -96,7 +96,7 @@ machine to a directory with the name you chose. If none is given, it will
|
||||||
default to "lammps". Typical names are "mylammps" or something similar.
|
default to "lammps". Typical names are "mylammps" or something similar.
|
||||||
|
|
||||||
You can use this local clone to make changes and
|
You can use this local clone to make changes and
|
||||||
test them without interfering with the repository on Github.
|
test them without interfering with the repository on GitHub.
|
||||||
|
|
||||||
To pull changes from upstream into this copy, you can go to the directory
|
To pull changes from upstream into this copy, you can go to the directory
|
||||||
and use git pull:
|
and use git pull:
|
||||||
|
@ -150,7 +150,7 @@ After the commit, the changes can be pushed to the same branch on GitHub:
|
||||||
$ git push :pre
|
$ git push :pre
|
||||||
|
|
||||||
Git will ask you for your user name and password on GitHub if you have
|
Git will ask you for your user name and password on GitHub if you have
|
||||||
not configured anything. If your local branch is not present on Github yet,
|
not configured anything. If your local branch is not present on GitHub yet,
|
||||||
it will ask you to add it by running
|
it will ask you to add it by running
|
||||||
|
|
||||||
$ git push --set-upstream origin github-tutorial-update :pre
|
$ git push --set-upstream origin github-tutorial-update :pre
|
||||||
|
@ -369,7 +369,7 @@ commit and push again:
|
||||||
$ git commit -m "Merged Axel's suggestions and updated text"
|
$ git commit -m "Merged Axel's suggestions and updated text"
|
||||||
$ git push git@github.com:Pakketeretet2/lammps :pre
|
$ git push git@github.com:Pakketeretet2/lammps :pre
|
||||||
|
|
||||||
This merge also shows up on the lammps Github page:
|
This merge also shows up on the lammps GitHub page:
|
||||||
|
|
||||||
:c,image(JPG/tutorial_reverse_pull_request7.png)
|
:c,image(JPG/tutorial_reverse_pull_request7.png)
|
||||||
|
|
||||||
|
|
|
@ -31,8 +31,8 @@ plane @ a b c x0 y0 z0 @ a*(x-x0) + b*(y-y0) + c*(z-z0) = 0 @ A plane with norma
|
||||||
plane_wiggle @ a w @ z - a*sin(w*x) = 0 @ A plane with a sinusoidal modulation on z along x.
|
plane_wiggle @ a w @ z - a*sin(w*x) = 0 @ A plane with a sinusoidal modulation on z along x.
|
||||||
sphere @ R @ x^2 + y^2 + z^2 - R^2 = 0 @ A sphere of radius R
|
sphere @ R @ x^2 + y^2 + z^2 - R^2 = 0 @ A sphere of radius R
|
||||||
supersphere @ R q @ | x |^q + | y |^q + | z |^q - R^q = 0 @ A supersphere of hyperradius R
|
supersphere @ R q @ | x |^q + | y |^q + | z |^q - R^q = 0 @ A supersphere of hyperradius R
|
||||||
spine @ a, A, B, B2, c @ -(x^2 + y^2) + (a^2 - z^2/f(z)^2)*(1 + (A*sin(g(z)*z^2))^4), f(z) = c if z > 0, 1 otherwise; g(z) = B if z > 0, B2 otherwise @ An approximation to a dendtritic spine
|
spine @ a, A, B, B2, c @ -(x^2 + y^2) + (a^2 - z^2/f(z)^2)*(1 + (A*sin(g(z)*z^2))^4), f(z) = c if z > 0, 1 otherwise; g(z) = B if z > 0, B2 otherwise @ An approximation to a dendritic spine
|
||||||
spine_two @ a, A, B, B2, c @ -(x^2 + y^2) + (a^2 - z^2/f(z)^2)*(1 + (A*sin(g(z)*z^2))^2), f(z) = c if z > 0, 1 otherwise; g(z) = B if z > 0, B2 otherwise @ Another approximation to a dendtritic spine
|
spine_two @ a, A, B, B2, c @ -(x^2 + y^2) + (a^2 - z^2/f(z)^2)*(1 + (A*sin(g(z)*z^2))^2), f(z) = c if z > 0, 1 otherwise; g(z) = B if z > 0, B2 otherwise @ Another approximation to a dendritic spine
|
||||||
thylakoid @ wB LB lB @ Various, see "(Paquay)"_#Paquay1 @ A model grana thylakoid consisting of two block-like compartments connected by a bridge of width wB, length LB and taper length lB
|
thylakoid @ wB LB lB @ Various, see "(Paquay)"_#Paquay1 @ A model grana thylakoid consisting of two block-like compartments connected by a bridge of width wB, length LB and taper length lB
|
||||||
torus @ R r @ (R - sqrt( x^2 + y^2 ) )^2 + z^2 - r^2 @ A torus with large radius R and small radius r, centered on (0,0,0) :tb(s=@)
|
torus @ R r @ (R - sqrt( x^2 + y^2 ) )^2 + z^2 - r^2 @ A torus with large radius R and small radius r, centered on (0,0,0) :tb(s=@)
|
||||||
|
|
||||||
|
|
|
@ -55,5 +55,5 @@ using the "fix flow/gauss"_fix_flow_gauss.html command.
|
||||||
:line
|
:line
|
||||||
|
|
||||||
:link(Daivis-nemd)
|
:link(Daivis-nemd)
|
||||||
[(Daivis and Todd)] Daivis and Todd, Nonequilibrium Molecular Dyanmics (book),
|
[(Daivis and Todd)] Daivis and Todd, Nonequilibrium Molecular Dynamics (book),
|
||||||
Cambridge University Press, https://doi.org/10.1017/9781139017848, (2017).
|
Cambridge University Press, https://doi.org/10.1017/9781139017848, (2017).
|
||||||
|
|
|
@ -45,8 +45,8 @@ high symmetry around each site leads to stable trajectories of the
|
||||||
core-shell pairs. However, bonded atoms in molecules can be so close
|
core-shell pairs. However, bonded atoms in molecules can be so close
|
||||||
that a core would interact too strongly or even capture the Drude
|
that a core would interact too strongly or even capture the Drude
|
||||||
particle of a neighbor. The Drude dipole model is relatively more
|
particle of a neighbor. The Drude dipole model is relatively more
|
||||||
complex in order to remediate this and other issues. Specifically, the
|
complex in order to remedy this and other issues. Specifically, the
|
||||||
Drude model includes specific thermostating of the core-Drude pairs
|
Drude model includes specific thermostatting of the core-Drude pairs
|
||||||
and short-range damping of the induced dipoles.
|
and short-range damping of the induced dipoles.
|
||||||
|
|
||||||
The three polarization methods can be implemented through a
|
The three polarization methods can be implemented through a
|
||||||
|
@ -77,5 +77,5 @@ motion of the Drude particles with respect to their cores is kept
|
||||||
approaching the self-consistent regime. In both models the
|
approaching the self-consistent regime. In both models the
|
||||||
temperature is regulated using the velocities of the center of mass of
|
temperature is regulated using the velocities of the center of mass of
|
||||||
core+shell (or Drude) pairs, but in the Drude model the actual
|
core+shell (or Drude) pairs, but in the Drude model the actual
|
||||||
relative core-Drude particle motion is thermostated separately as
|
relative core-Drude particle motion is thermostatted separately as
|
||||||
well.
|
well.
|
||||||
|
|
|
@ -141,16 +141,16 @@ Python code if {L} was a lammps instance:
|
||||||
L.command("region box block 0 10 0 5 -0.5 0.5") :pre
|
L.command("region box block 0 10 0 5 -0.5 0.5") :pre
|
||||||
|
|
||||||
With the PyLammps interface, any command can be split up into arbitrary parts
|
With the PyLammps interface, any command can be split up into arbitrary parts
|
||||||
separated by whitespace, passed as individual arguments to a region method.
|
separated by white-space, passed as individual arguments to a region method.
|
||||||
|
|
||||||
L.region("box block", 0, 10, 0, 5, -0.5, 0.5) :pre
|
L.region("box block", 0, 10, 0, 5, -0.5, 0.5) :pre
|
||||||
|
|
||||||
Note that each parameter is set as Python literal floating-point number. In the
|
Note that each parameter is set as Python literal floating-point number. In the
|
||||||
PyLammps interface, each command takes an arbitrary parameter list and transparently
|
PyLammps interface, each command takes an arbitrary parameter list and transparently
|
||||||
merges it to a single command string, separating individual parameters by whitespace.
|
merges it to a single command string, separating individual parameters by white-space.
|
||||||
|
|
||||||
The benefit of this approach is avoiding redundant command calls and easier
|
The benefit of this approach is avoiding redundant command calls and easier
|
||||||
parameterization. In the original interface parametrization needed to be done
|
parameterization. In the original interface parameterization needed to be done
|
||||||
manually by creating formatted strings.
|
manually by creating formatted strings.
|
||||||
|
|
||||||
L.command("region box block %f %f %f %f %f %f" % (xlo, xhi, ylo, yhi, zlo, zhi)) :pre
|
L.command("region box block %f %f %f %f %f %f" % (xlo, xhi, ylo, yhi, zlo, zhi)) :pre
|
||||||
|
|
|
@ -9,7 +9,7 @@ Documentation"_ld - "LAMMPS Commands"_lc :c
|
||||||
|
|
||||||
Multi-replica simulations :h3
|
Multi-replica simulations :h3
|
||||||
|
|
||||||
Several commands in LAMMPS run mutli-replica simulations, meaning
|
Several commands in LAMMPS run multi-replica simulations, meaning
|
||||||
that multiple instances (replicas) of your simulation are run
|
that multiple instances (replicas) of your simulation are run
|
||||||
simultaneously, with small amounts of data exchanged between replicas
|
simultaneously, with small amounts of data exchanged between replicas
|
||||||
periodically.
|
periodically.
|
||||||
|
|
|
@ -30,7 +30,7 @@ r0 of OH bond = 1.0
|
||||||
theta of HOH angle = 109.47 :all(b),p
|
theta of HOH angle = 109.47 :all(b),p
|
||||||
|
|
||||||
Note that as originally proposed, the SPC model was run with a 9
|
Note that as originally proposed, the SPC model was run with a 9
|
||||||
Angstrom cutoff for both LJ and Coulommbic terms. It can also be used
|
Angstrom cutoff for both LJ and Coulombic terms. It can also be used
|
||||||
with long-range Coulombics (Ewald or PPPM in LAMMPS), without changing
|
with long-range Coulombics (Ewald or PPPM in LAMMPS), without changing
|
||||||
any of the parameters above, though it becomes a different model in
|
any of the parameters above, though it becomes a different model in
|
||||||
that mode of usage.
|
that mode of usage.
|
||||||
|
|
|
@ -236,7 +236,7 @@ particles are point masses.
|
||||||
Also note that body particles cannot be modeled with the "fix
|
Also note that body particles cannot be modeled with the "fix
|
||||||
rigid"_fix_rigid.html command. Body particles are treated by LAMMPS
|
rigid"_fix_rigid.html command. Body particles are treated by LAMMPS
|
||||||
as single particles, though they can store internal state, such as a
|
as single particles, though they can store internal state, such as a
|
||||||
list of sub-particles. Individual body partices are typically treated
|
list of sub-particles. Individual body particles are typically treated
|
||||||
as rigid bodies, and their motion integrated with a command like "fix
|
as rigid bodies, and their motion integrated with a command like "fix
|
||||||
nve/body"_fix_nve_body.html. Interactions between pairs of body
|
nve/body"_fix_nve_body.html. Interactions between pairs of body
|
||||||
particles are computed via a command like "pair_style
|
particles are computed via a command like "pair_style
|
||||||
|
|
|
@ -36,7 +36,7 @@ A Langevin thermostat can be applied to those magnetic spins using
|
||||||
"fix langevin/spin"_fix_langevin_spin.html. Typically, this thermostat
|
"fix langevin/spin"_fix_langevin_spin.html. Typically, this thermostat
|
||||||
can be coupled to another Langevin thermostat applied to the atoms
|
can be coupled to another Langevin thermostat applied to the atoms
|
||||||
using "fix langevin"_fix_langevin.html in order to simulate
|
using "fix langevin"_fix_langevin.html in order to simulate
|
||||||
thermostated spin-lattice system.
|
thermostatted spin-lattice system.
|
||||||
|
|
||||||
The magnetic Gilbert damping can also be applied using "fix
|
The magnetic Gilbert damping can also be applied using "fix
|
||||||
langevin/spin"_fix_langevin_spin.html. It allows to either dissipate
|
langevin/spin"_fix_langevin_spin.html. It allows to either dissipate
|
||||||
|
|
|
@ -96,5 +96,5 @@ temperature compute is used for default thermodynamic output.
|
||||||
:line
|
:line
|
||||||
|
|
||||||
:link(Daivis-thermostat)
|
:link(Daivis-thermostat)
|
||||||
[(Daivis and Todd)] Daivis and Todd, Nonequilibrium Molecular Dyanmics (book),
|
[(Daivis and Todd)] Daivis and Todd, Nonequilibrium Molecular Dynamics (book),
|
||||||
Cambridge University Press, https://doi.org/10.1017/9781139017848, (2017).
|
Cambridge University Press, https://doi.org/10.1017/9781139017848, (2017).
|
||||||
|
|
|
@ -200,7 +200,7 @@ used with non-orthogonal basis vectors to define a lattice that will
|
||||||
tile a triclinic simulation box via the
|
tile a triclinic simulation box via the
|
||||||
"create_atoms"_create_atoms.html command.
|
"create_atoms"_create_atoms.html command.
|
||||||
|
|
||||||
A second use is to run Parinello-Rahman dynamics via the "fix
|
A second use is to run Parrinello-Rahman dynamics via the "fix
|
||||||
npt"_fix_nh.html command, which will adjust the xy, xz, yz tilt
|
npt"_fix_nh.html command, which will adjust the xy, xz, yz tilt
|
||||||
factors to compensate for off-diagonal components of the pressure
|
factors to compensate for off-diagonal components of the pressure
|
||||||
tensor. The analog for an "energy minimization"_minimize.html is
|
tensor. The analog for an "energy minimization"_minimize.html is
|
||||||
|
|
|
@ -140,5 +140,5 @@ with time at sufficiently long times.
|
||||||
:line
|
:line
|
||||||
|
|
||||||
:link(Daivis-viscosity)
|
:link(Daivis-viscosity)
|
||||||
[(Daivis and Todd)] Daivis and Todd, Nonequilibrium Molecular Dyanmics (book),
|
[(Daivis and Todd)] Daivis and Todd, Nonequilibrium Molecular Dynamics (book),
|
||||||
Cambridge University Press, https://doi.org/10.1017/9781139017848, (2017).
|
Cambridge University Press, https://doi.org/10.1017/9781139017848, (2017).
|
||||||
|
|
|
@ -48,7 +48,7 @@ Trung Ngyuen (Northwestern U), GPU and RIGID and BODY packages
|
||||||
Mike Parks (Sandia), PERI package for Peridynamics
|
Mike Parks (Sandia), PERI package for Peridynamics
|
||||||
Roy Pollock (LLNL), Ewald and PPPM solvers
|
Roy Pollock (LLNL), Ewald and PPPM solvers
|
||||||
Christian Trott (Sandia), USER-CUDA and KOKKOS packages
|
Christian Trott (Sandia), USER-CUDA and KOKKOS packages
|
||||||
Ilya Valuev (JIHT), USER-AWPMD package for wave-packet MD
|
Ilya Valuev (JIHT), USER-AWPMD package for wave packet MD
|
||||||
Greg Wagner (Northwestern U), MEAM package for MEAM potential :ul
|
Greg Wagner (Northwestern U), MEAM package for MEAM potential :ul
|
||||||
|
|
||||||
:line
|
:line
|
||||||
|
|
|
@ -68,7 +68,7 @@ commands)
|
||||||
pairwise potentials: Lennard-Jones, Buckingham, Morse, Born-Mayer-Huggins, \
|
pairwise potentials: Lennard-Jones, Buckingham, Morse, Born-Mayer-Huggins, \
|
||||||
Yukawa, soft, class 2 (COMPASS), hydrogen bond, tabulated
|
Yukawa, soft, class 2 (COMPASS), hydrogen bond, tabulated
|
||||||
charged pairwise potentials: Coulombic, point-dipole
|
charged pairwise potentials: Coulombic, point-dipole
|
||||||
manybody potentials: EAM, Finnis/Sinclair EAM, modified EAM (MEAM), \
|
many-body potentials: EAM, Finnis/Sinclair EAM, modified EAM (MEAM), \
|
||||||
embedded ion method (EIM), EDIP, ADP, Stillinger-Weber, Tersoff, \
|
embedded ion method (EIM), EDIP, ADP, Stillinger-Weber, Tersoff, \
|
||||||
REBO, AIREBO, ReaxFF, COMB, SNAP, Streitz-Mintmire, 3-body polymorphic
|
REBO, AIREBO, ReaxFF, COMB, SNAP, Streitz-Mintmire, 3-body polymorphic
|
||||||
long-range interactions for charge, point-dipoles, and LJ dispersion: \
|
long-range interactions for charge, point-dipoles, and LJ dispersion: \
|
||||||
|
@ -114,7 +114,7 @@ Ensembles, constraints, and boundary conditions :h4,link(ensemble)
|
||||||
|
|
||||||
2d or 3d systems
|
2d or 3d systems
|
||||||
orthogonal or non-orthogonal (triclinic symmetry) simulation domains
|
orthogonal or non-orthogonal (triclinic symmetry) simulation domains
|
||||||
constant NVE, NVT, NPT, NPH, Parinello/Rahman integrators
|
constant NVE, NVT, NPT, NPH, Parrinello/Rahman integrators
|
||||||
thermostatting options for groups and geometric regions of atoms
|
thermostatting options for groups and geometric regions of atoms
|
||||||
pressure control via Nose/Hoover or Berendsen barostatting in 1 to 3 dimensions
|
pressure control via Nose/Hoover or Berendsen barostatting in 1 to 3 dimensions
|
||||||
simulation box deformation (tensile and shear)
|
simulation box deformation (tensile and shear)
|
||||||
|
|
|
@ -51,7 +51,7 @@ the option to insert molecule templates instead of atoms.:l
|
||||||
Force-field assignment: The conversion tools described in the previous
|
Force-field assignment: The conversion tools described in the previous
|
||||||
bullet for CHARMM, AMBER, and Insight will also assign force field
|
bullet for CHARMM, AMBER, and Insight will also assign force field
|
||||||
coefficients in the LAMMPS format, assuming you provide CHARMM, AMBER,
|
coefficients in the LAMMPS format, assuming you provide CHARMM, AMBER,
|
||||||
or Accelerys force field files. :l
|
or BIOVIA (formerly Accelrys) force field files. :l
|
||||||
|
|
||||||
Simulation analysis: If you want to perform analysis on-the-fly as
|
Simulation analysis: If you want to perform analysis on-the-fly as
|
||||||
your simulation runs, see the "compute"_compute.html and
|
your simulation runs, see the "compute"_compute.html and
|
||||||
|
|
|
@ -33,11 +33,11 @@ how much effort it will cause to integrate and test it, how much it
|
||||||
requires changes to the core codebase, and of how much interest it is
|
requires changes to the core codebase, and of how much interest it is
|
||||||
to the larger LAMMPS community. Please see below for a checklist of
|
to the larger LAMMPS community. Please see below for a checklist of
|
||||||
typical requirements. Once you have prepared everything, see the
|
typical requirements. Once you have prepared everything, see the
|
||||||
"Howto github"_Howto_github.html doc page for instructions on how to
|
"Using GitHub with LAMMPS Howto"_Howto_github.html doc page for instructions on how to
|
||||||
submit your changes or new files through a GitHub pull request. If you
|
submit your changes or new files through a GitHub pull request. If you
|
||||||
prefer to submit patches or full files, you should first make certain,
|
prefer to submit patches or full files, you should first make certain,
|
||||||
that your code works correctly with the latest patch-level version of
|
that your code works correctly with the latest patch-level version of
|
||||||
LAMMPS and contains all bugfixes from it. Then create a gzipped tar
|
LAMMPS and contains all bug fixes from it. Then create a gzipped tar
|
||||||
file of all changed or added files or a corresponding patch file using
|
file of all changed or added files or a corresponding patch file using
|
||||||
'diff -u' or 'diff -c' and compress it with gzip. Please only use gzip
|
'diff -u' or 'diff -c' and compress it with gzip. Please only use gzip
|
||||||
compression, as this works well on all platforms.
|
compression, as this works well on all platforms.
|
||||||
|
|
|
@ -10,7 +10,7 @@ Documentation"_ld - "LAMMPS Commands"_lc :c
|
||||||
Pair styles :h3
|
Pair styles :h3
|
||||||
|
|
||||||
Classes that compute pairwise interactions are derived from the Pair
|
Classes that compute pairwise interactions are derived from the Pair
|
||||||
class. In LAMMPS, pairwise calculation include manybody potentials
|
class. In LAMMPS, pairwise calculation include many-body potentials
|
||||||
such as EAM or Tersoff where particles interact without a static bond
|
such as EAM or Tersoff where particles interact without a static bond
|
||||||
topology. New styles can be created to add new pair potentials to
|
topology. New styles can be created to add new pair potentials to
|
||||||
LAMMPS.
|
LAMMPS.
|
||||||
|
|
|
@ -20,6 +20,6 @@ Here is a brief description of methods you define in your new derived
|
||||||
class. See region.h for details.
|
class. See region.h for details.
|
||||||
|
|
||||||
inside: determine whether a point is in the region
|
inside: determine whether a point is in the region
|
||||||
surface_interior: determine if a point is within a cutoff distance inside of surc
|
surface_interior: determine if a point is within a cutoff distance inside of surface
|
||||||
surface_exterior: determine if a point is within a cutoff distance outside of surf
|
surface_exterior: determine if a point is within a cutoff distance outside of surface
|
||||||
shape_update : change region shape if set by time-dependent variable :tb(s=:)
|
shape_update : change region shape if set by time-dependent variable :tb(s=:)
|
||||||
|
|
|
@ -494,7 +494,7 @@ MANYBODY package :link(PKG-MANYBODY),h4
|
||||||
|
|
||||||
[Contents:]
|
[Contents:]
|
||||||
|
|
||||||
A variety of manybody and bond-order potentials. These include
|
A variety of many-body and bond-order potentials. These include
|
||||||
(AI)REBO, BOP, EAM, EIM, Stillinger-Weber, and Tersoff potentials.
|
(AI)REBO, BOP, EAM, EIM, Stillinger-Weber, and Tersoff potentials.
|
||||||
|
|
||||||
[Supporting info:]
|
[Supporting info:]
|
||||||
|
@ -518,7 +518,7 @@ MC package :link(PKG-MC),h4
|
||||||
Several fixes and a pair style that have Monte Carlo (MC) or MC-like
|
Several fixes and a pair style that have Monte Carlo (MC) or MC-like
|
||||||
attributes. These include fixes for creating, breaking, and swapping
|
attributes. These include fixes for creating, breaking, and swapping
|
||||||
bonds, for performing atomic swaps, and performing grand-canonical MC
|
bonds, for performing atomic swaps, and performing grand-canonical MC
|
||||||
(GCMC) in conjuction with dynamics.
|
(GCMC) in conjunction with dynamics.
|
||||||
|
|
||||||
[Supporting info:]
|
[Supporting info:]
|
||||||
|
|
||||||
|
|
|
@ -38,8 +38,8 @@ int = internal library: provided with LAMMPS, but you may need to build it
|
||||||
ext = external library: you will need to download and install it on your machine :ul
|
ext = external library: you will need to download and install it on your machine :ul
|
||||||
|
|
||||||
Package, Description, Doc page, Example, Library
|
Package, Description, Doc page, Example, Library
|
||||||
"USER-ATC"_Packages_details.html#PKG-USER-ATC, atom-to-continuum coupling, "fix atc"_fix_atc.html, USER/atc, int
|
"USER-ATC"_Packages_details.html#PKG-USER-ATC, Atom-to-Continuum coupling, "fix atc"_fix_atc.html, USER/atc, int
|
||||||
"USER-AWPMD"_Packages_details.html#PKG-USER-AWPMD, wave-packet MD, "pair_style awpmd/cut"_pair_awpmd.html, USER/awpmd, int
|
"USER-AWPMD"_Packages_details.html#PKG-USER-AWPMD, wave packet MD, "pair_style awpmd/cut"_pair_awpmd.html, USER/awpmd, int
|
||||||
"USER-BOCS"_Packages_details.html#PKG-USER-BOCS, BOCS bottom up coarse graining, "fix bocs"_fix_bocs.html, USER/bocs, no
|
"USER-BOCS"_Packages_details.html#PKG-USER-BOCS, BOCS bottom up coarse graining, "fix bocs"_fix_bocs.html, USER/bocs, no
|
||||||
"USER-CGDNA"_Packages_details.html#PKG-USER-CGDNA, coarse-grained DNA force fields, src/USER-CGDNA/README, USER/cgdna, no
|
"USER-CGDNA"_Packages_details.html#PKG-USER-CGDNA, coarse-grained DNA force fields, src/USER-CGDNA/README, USER/cgdna, no
|
||||||
"USER-CGSDK"_Packages_details.html#PKG-USER-CGSDK, SDK coarse-graining model, "pair_style lj/sdk"_pair_sdk.html, USER/cgsdk, no
|
"USER-CGSDK"_Packages_details.html#PKG-USER-CGSDK, SDK coarse-graining model, "pair_style lj/sdk"_pair_sdk.html, USER/cgsdk, no
|
||||||
|
|
|
@ -79,7 +79,7 @@ of Python and your machine to successfully build LAMMPS. See the
|
||||||
lib/python/README file for more info.
|
lib/python/README file for more info.
|
||||||
|
|
||||||
If you want to write Python code with callbacks to LAMMPS, then you
|
If you want to write Python code with callbacks to LAMMPS, then you
|
||||||
must also follow the steps overviewed in the "Python
|
must also follow the steps summarized in the "Python
|
||||||
run"_Python_run.html doc page. I.e. you must build LAMMPS as a shared
|
run"_Python_run.html doc page. I.e. you must build LAMMPS as a shared
|
||||||
library and insure that Python can find the python/lammps.py file and
|
library and insure that Python can find the python/lammps.py file and
|
||||||
the shared library.
|
the shared library.
|
||||||
|
|
|
@ -46,7 +46,7 @@ http://mt.seas.upenn.edu/Archive/Graphics/A3/A3.html :pre
|
||||||
:link(atomeye,http://mt.seas.upenn.edu/Archive/Graphics/A)
|
:link(atomeye,http://mt.seas.upenn.edu/Archive/Graphics/A)
|
||||||
:link(atomeye3,http://mt.seas.upenn.edu/Archive/Graphics/A3/A3.html)
|
:link(atomeye3,http://mt.seas.upenn.edu/Archive/Graphics/A3/A3.html)
|
||||||
|
|
||||||
The latter link is to AtomEye 3 which has the scriping
|
The latter link is to AtomEye 3 which has the scripting
|
||||||
capability needed by these Python scripts.
|
capability needed by these Python scripts.
|
||||||
|
|
||||||
Note that for PyMol, you need to have built and installed the
|
Note that for PyMol, you need to have built and installed the
|
||||||
|
|
|
@ -19,7 +19,7 @@ using code options that implement alternate algorithms that can
|
||||||
speed-up a simulation. The second is to use one of the several
|
speed-up a simulation. The second is to use one of the several
|
||||||
accelerator packages provided with LAMMPS that contain code optimized
|
accelerator packages provided with LAMMPS that contain code optimized
|
||||||
for certain kinds of hardware, including multi-core CPUs, GPUs, and
|
for certain kinds of hardware, including multi-core CPUs, GPUs, and
|
||||||
Intel Xeon Phi coprocessors.
|
Intel Xeon Phi co-processors.
|
||||||
|
|
||||||
The "Benchmark page"_http://lammps.sandia.gov/bench.html of the LAMMPS
|
The "Benchmark page"_http://lammps.sandia.gov/bench.html of the LAMMPS
|
||||||
web site gives performance results for the various accelerator
|
web site gives performance results for the various accelerator
|
||||||
|
|
|
@ -14,11 +14,11 @@ Corporation. It provides two methods for accelerating simulations,
|
||||||
depending on the hardware you have. The first is acceleration on
|
depending on the hardware you have. The first is acceleration on
|
||||||
Intel CPUs by running in single, mixed, or double precision with
|
Intel CPUs by running in single, mixed, or double precision with
|
||||||
vectorization. The second is acceleration on Intel Xeon Phi
|
vectorization. The second is acceleration on Intel Xeon Phi
|
||||||
coprocessors via offloading neighbor list and non-bonded force
|
co-processors via offloading neighbor list and non-bonded force
|
||||||
calculations to the Phi. The same C++ code is used in both cases.
|
calculations to the Phi. The same C++ code is used in both cases.
|
||||||
When offloading to a coprocessor from a CPU, the same routine is run
|
When offloading to a co-processor from a CPU, the same routine is run
|
||||||
twice, once on the CPU and once with an offload flag. This allows
|
twice, once on the CPU and once with an offload flag. This allows
|
||||||
LAMMPS to run on the CPU cores and coprocessor cores simultaneously.
|
LAMMPS to run on the CPU cores and co-processor cores simultaneously.
|
||||||
|
|
||||||
[Currently Available USER-INTEL Styles:]
|
[Currently Available USER-INTEL Styles:]
|
||||||
|
|
||||||
|
@ -47,7 +47,7 @@ These are scalable in size; the results given are with 512K
|
||||||
particles (524K for Liquid Crystal). Most of the simulations are
|
particles (524K for Liquid Crystal). Most of the simulations are
|
||||||
standard LAMMPS benchmarks (indicated by the filename extension in
|
standard LAMMPS benchmarks (indicated by the filename extension in
|
||||||
parenthesis) with modifications to the run length and to add a
|
parenthesis) with modifications to the run length and to add a
|
||||||
warmup run (for use with offload benchmarks).
|
warm-up run (for use with offload benchmarks).
|
||||||
|
|
||||||
:c,image(JPG/user_intel.png)
|
:c,image(JPG/user_intel.png)
|
||||||
|
|
||||||
|
@ -134,19 +134,19 @@ Do not use thread affinity (set KMP_AFFINITY=none) :l
|
||||||
The "newton off" setting may provide better scalability :l
|
The "newton off" setting may provide better scalability :l
|
||||||
:ule
|
:ule
|
||||||
|
|
||||||
For Intel Xeon Phi coprocessors (Offload):
|
For Intel Xeon Phi co-processors (Offload):
|
||||||
|
|
||||||
Edit src/MAKE/OPTIONS/Makefile.intel_coprocessor as necessary :ulb,l
|
Edit src/MAKE/OPTIONS/Makefile.intel_co-processor as necessary :ulb,l
|
||||||
"-pk intel N omp 1" added to command-line where N is the number of
|
"-pk intel N omp 1" added to command-line where N is the number of
|
||||||
coprocessors per node. :l
|
co-processors per node. :l
|
||||||
:ule
|
:ule
|
||||||
|
|
||||||
:line
|
:line
|
||||||
|
|
||||||
[Required hardware/software:]
|
[Required hardware/software:]
|
||||||
|
|
||||||
In order to use offload to coprocessors, an Intel Xeon Phi
|
In order to use offload to co-processors, an Intel Xeon Phi
|
||||||
coprocessor and an Intel compiler are required. For this, the
|
co-processor and an Intel compiler are required. For this, the
|
||||||
recommended version of the Intel compiler is 14.0.1.106 or
|
recommended version of the Intel compiler is 14.0.1.106 or
|
||||||
versions 15.0.2.044 and higher.
|
versions 15.0.2.044 and higher.
|
||||||
|
|
||||||
|
@ -214,7 +214,7 @@ Makefile.intel_cpu_intelmpi # Intel Compiler, Intel MPI, No Offload
|
||||||
Makefile.knl # Intel Compiler, Intel MPI, No Offload
|
Makefile.knl # Intel Compiler, Intel MPI, No Offload
|
||||||
Makefile.intel_cpu_mpich # Intel Compiler, MPICH, No Offload
|
Makefile.intel_cpu_mpich # Intel Compiler, MPICH, No Offload
|
||||||
Makefile.intel_cpu_openpmi # Intel Compiler, OpenMPI, No Offload
|
Makefile.intel_cpu_openpmi # Intel Compiler, OpenMPI, No Offload
|
||||||
Makefile.intel_coprocessor # Intel Compiler, Intel MPI, Offload :pre
|
Makefile.intel_co-processor # Intel Compiler, Intel MPI, Offload :pre
|
||||||
|
|
||||||
Makefile.knl is identical to Makefile.intel_cpu_intelmpi except that
|
Makefile.knl is identical to Makefile.intel_cpu_intelmpi except that
|
||||||
it explicitly specifies that vectorization should be for Intel Xeon
|
it explicitly specifies that vectorization should be for Intel Xeon
|
||||||
|
@ -227,9 +227,9 @@ source /opt/intel/parallel_studio_xe_2016.3.067/psxevars.sh
|
||||||
# or psxevars.csh for C-shell
|
# or psxevars.csh for C-shell
|
||||||
make intel_cpu_intelmpi :pre
|
make intel_cpu_intelmpi :pre
|
||||||
|
|
||||||
Note that if you build with support for a Phi coprocessor, the same
|
Note that if you build with support for a Phi co-processor, the same
|
||||||
binary can be used on nodes with or without coprocessors installed.
|
binary can be used on nodes with or without co-processors installed.
|
||||||
However, if you do not have coprocessors on your system, building
|
However, if you do not have co-processors on your system, building
|
||||||
without offload support will produce a smaller binary.
|
without offload support will produce a smaller binary.
|
||||||
|
|
||||||
The general requirements for Makefiles with the USER-INTEL package
|
The general requirements for Makefiles with the USER-INTEL package
|
||||||
|
@ -272,7 +272,7 @@ Advanced performance tuning options are also described below to get
|
||||||
the best performance.
|
the best performance.
|
||||||
|
|
||||||
When running on a single node (including runs using offload to a
|
When running on a single node (including runs using offload to a
|
||||||
coprocessor), best performance is normally obtained by using 1 MPI
|
co-processor), best performance is normally obtained by using 1 MPI
|
||||||
task per physical core and additional OpenMP threads with SMT. For
|
task per physical core and additional OpenMP threads with SMT. For
|
||||||
Intel Xeon processors, 2 OpenMP threads should be used for SMT.
|
Intel Xeon processors, 2 OpenMP threads should be used for SMT.
|
||||||
For Intel Xeon Phi CPUs, 2 or 4 OpenMP threads should be used
|
For Intel Xeon Phi CPUs, 2 or 4 OpenMP threads should be used
|
||||||
|
@ -290,7 +290,7 @@ NOTE: Setting core affinity is often used to pin MPI tasks and OpenMP
|
||||||
threads to a core or group of cores so that memory access can be
|
threads to a core or group of cores so that memory access can be
|
||||||
uniform. Unless disabled at build time, affinity for MPI tasks and
|
uniform. Unless disabled at build time, affinity for MPI tasks and
|
||||||
OpenMP threads on the host (CPU) will be set by default on the host
|
OpenMP threads on the host (CPU) will be set by default on the host
|
||||||
{when using offload to a coprocessor}. In this case, it is unnecessary
|
{when using offload to a co-processor}. In this case, it is unnecessary
|
||||||
to use other methods to control affinity (e.g. taskset, numactl,
|
to use other methods to control affinity (e.g. taskset, numactl,
|
||||||
I_MPI_PIN_DOMAIN, etc.). This can be disabled with the {no_affinity}
|
I_MPI_PIN_DOMAIN, etc.). This can be disabled with the {no_affinity}
|
||||||
option to the "package intel"_package.html command or by disabling the
|
option to the "package intel"_package.html command or by disabling the
|
||||||
|
@ -310,15 +310,15 @@ editing the input script. This switch will automatically append
|
||||||
options for the USER-INTEL package. The default package command will
|
options for the USER-INTEL package. The default package command will
|
||||||
specify that USER-INTEL calculations are performed in mixed precision,
|
specify that USER-INTEL calculations are performed in mixed precision,
|
||||||
that the number of OpenMP threads is specified by the OMP_NUM_THREADS
|
that the number of OpenMP threads is specified by the OMP_NUM_THREADS
|
||||||
environment variable, and that if coprocessors are present and the
|
environment variable, and that if co-processors are present and the
|
||||||
binary was built with offload support, that 1 coprocessor per node
|
binary was built with offload support, that 1 co-processor per node
|
||||||
will be used with automatic balancing of work between the CPU and the
|
will be used with automatic balancing of work between the CPU and the
|
||||||
coprocessor.
|
co-processor.
|
||||||
|
|
||||||
You can specify different options for the USER-INTEL package by using
|
You can specify different options for the USER-INTEL package by using
|
||||||
the "-pk intel Nphi" "command-line switch"_Run_options.html with
|
the "-pk intel Nphi" "command-line switch"_Run_options.html with
|
||||||
keyword/value pairs as specified in the documentation. Here, Nphi = #
|
keyword/value pairs as specified in the documentation. Here, Nphi = #
|
||||||
of Xeon Phi coprocessors/node (ignored without offload
|
of Xeon Phi co-processors/node (ignored without offload
|
||||||
support). Common options to the USER-INTEL package include {omp} to
|
support). Common options to the USER-INTEL package include {omp} to
|
||||||
override any OMP_NUM_THREADS setting and specify the number of OpenMP
|
override any OMP_NUM_THREADS setting and specify the number of OpenMP
|
||||||
threads, {mode} to set the floating-point precision mode, and {lrt} to
|
threads, {mode} to set the floating-point precision mode, and {lrt} to
|
||||||
|
@ -332,7 +332,7 @@ Examples (see documentation for your MPI/Machine for differences in
|
||||||
launching MPI applications):
|
launching MPI applications):
|
||||||
|
|
||||||
mpirun -np 72 -ppn 36 lmp_machine -sf intel -in in.script # 2 nodes, 36 MPI tasks/node, $OMP_NUM_THREADS OpenMP Threads
|
mpirun -np 72 -ppn 36 lmp_machine -sf intel -in in.script # 2 nodes, 36 MPI tasks/node, $OMP_NUM_THREADS OpenMP Threads
|
||||||
mpirun -np 72 -ppn 36 lmp_machine -sf intel -in in.script -pk intel 0 omp 2 mode double # Don't use any coprocessors that might be available, use 2 OpenMP threads for each task, use double precision :pre
|
mpirun -np 72 -ppn 36 lmp_machine -sf intel -in in.script -pk intel 0 omp 2 mode double # Don't use any co-processors that might be available, use 2 OpenMP threads for each task, use double precision :pre
|
||||||
|
|
||||||
[Or run with the USER-INTEL package by editing an input script:]
|
[Or run with the USER-INTEL package by editing an input script:]
|
||||||
|
|
||||||
|
@ -364,7 +364,7 @@ intel"_package.html command that can improve performance when using
|
||||||
"PPPM"_kspace_style.html for long-range electrostatics on processors
|
"PPPM"_kspace_style.html for long-range electrostatics on processors
|
||||||
with SMT. It generates an extra pthread for each MPI task. The thread
|
with SMT. It generates an extra pthread for each MPI task. The thread
|
||||||
is dedicated to performing some of the PPPM calculations and MPI
|
is dedicated to performing some of the PPPM calculations and MPI
|
||||||
communications. This feature requires setting the preprocessor flag
|
communications. This feature requires setting the pre-processor flag
|
||||||
-DLMP_INTEL_USELRT in the makefile when compiling LAMMPS. It is unset
|
-DLMP_INTEL_USELRT in the makefile when compiling LAMMPS. It is unset
|
||||||
in the default makefiles ({Makefile.mpi} and {Makefile.serial}) but
|
in the default makefiles ({Makefile.mpi} and {Makefile.serial}) but
|
||||||
it is set in all makefiles tuned for the USER-INTEL package. On Intel
|
it is set in all makefiles tuned for the USER-INTEL package. On Intel
|
||||||
|
@ -422,29 +422,29 @@ that MPI runs are performed in MCDRAM.
|
||||||
|
|
||||||
The default settings for offload should give good performance.
|
The default settings for offload should give good performance.
|
||||||
|
|
||||||
When using LAMMPS with offload to Intel coprocessors, best performance
|
When using LAMMPS with offload to Intel co-processors, best performance
|
||||||
will typically be achieved with concurrent calculations performed on
|
will typically be achieved with concurrent calculations performed on
|
||||||
both the CPU and the coprocessor. This is achieved by offloading only
|
both the CPU and the co-processor. This is achieved by offloading only
|
||||||
a fraction of the neighbor and pair computations to the coprocessor or
|
a fraction of the neighbor and pair computations to the co-processor or
|
||||||
using "hybrid"_pair_hybrid.html pair styles where only one style uses
|
using "hybrid"_pair_hybrid.html pair styles where only one style uses
|
||||||
the "intel" suffix. For simulations with long-range electrostatics or
|
the "intel" suffix. For simulations with long-range electrostatics or
|
||||||
bond, angle, dihedral, improper calculations, computation and data
|
bond, angle, dihedral, improper calculations, computation and data
|
||||||
transfer to the coprocessor will run concurrently with computations
|
transfer to the co-processor will run concurrently with computations
|
||||||
and MPI communications for these calculations on the host CPU. This
|
and MPI communications for these calculations on the host CPU. This
|
||||||
is illustrated in the figure below for the rhodopsin protein benchmark
|
is illustrated in the figure below for the rhodopsin protein benchmark
|
||||||
running on E5-2697v2 processors with a Intel Xeon Phi 7120p
|
running on E5-2697v2 processors with a Intel Xeon Phi 7120p
|
||||||
coprocessor. In this plot, the vertical access is time and routines
|
co-processor. In this plot, the vertical access is time and routines
|
||||||
running at the same time are running concurrently on both the host and
|
running at the same time are running concurrently on both the host and
|
||||||
the coprocessor.
|
the co-processor.
|
||||||
|
|
||||||
:c,image(JPG/offload_knc.png)
|
:c,image(JPG/offload_knc.png)
|
||||||
|
|
||||||
The fraction of the offloaded work is controlled by the {balance}
|
The fraction of the offloaded work is controlled by the {balance}
|
||||||
keyword in the "package intel"_package.html command. A balance of 0
|
keyword in the "package intel"_package.html command. A balance of 0
|
||||||
runs all calculations on the CPU. A balance of 1 runs all
|
runs all calculations on the CPU. A balance of 1 runs all
|
||||||
supported calculations on the coprocessor. A balance of 0.5 runs half
|
supported calculations on the co-processor. A balance of 0.5 runs half
|
||||||
of the calculations on the coprocessor. Setting the balance to -1
|
of the calculations on the co-processor. Setting the balance to -1
|
||||||
(the default) will enable dynamic load balancing that continously
|
(the default) will enable dynamic load balancing that continuously
|
||||||
adjusts the fraction of offloaded work throughout the simulation.
|
adjusts the fraction of offloaded work throughout the simulation.
|
||||||
Because data transfer cannot be timed, this option typically produces
|
Because data transfer cannot be timed, this option typically produces
|
||||||
results within 5 to 10 percent of the optimal fixed balance.
|
results within 5 to 10 percent of the optimal fixed balance.
|
||||||
|
@ -455,23 +455,23 @@ near-optimal setting that will carry over to additional runs.
|
||||||
|
|
||||||
The default for the "package intel"_package.html command is to have
|
The default for the "package intel"_package.html command is to have
|
||||||
all the MPI tasks on a given compute node use a single Xeon Phi
|
all the MPI tasks on a given compute node use a single Xeon Phi
|
||||||
coprocessor. In general, running with a large number of MPI tasks on
|
co-processor. In general, running with a large number of MPI tasks on
|
||||||
each node will perform best with offload. Each MPI task will
|
each node will perform best with offload. Each MPI task will
|
||||||
automatically get affinity to a subset of the hardware threads
|
automatically get affinity to a subset of the hardware threads
|
||||||
available on the coprocessor. For example, if your card has 61 cores,
|
available on the co-processor. For example, if your card has 61 cores,
|
||||||
with 60 cores available for offload and 4 hardware threads per core
|
with 60 cores available for offload and 4 hardware threads per core
|
||||||
(240 total threads), running with 24 MPI tasks per node will cause
|
(240 total threads), running with 24 MPI tasks per node will cause
|
||||||
each MPI task to use a subset of 10 threads on the coprocessor. Fine
|
each MPI task to use a subset of 10 threads on the co-processor. Fine
|
||||||
tuning of the number of threads to use per MPI task or the number of
|
tuning of the number of threads to use per MPI task or the number of
|
||||||
threads to use per core can be accomplished with keyword settings of
|
threads to use per core can be accomplished with keyword settings of
|
||||||
the "package intel"_package.html command.
|
the "package intel"_package.html command.
|
||||||
|
|
||||||
The USER-INTEL package has two modes for deciding which atoms will be
|
The USER-INTEL package has two modes for deciding which atoms will be
|
||||||
handled by the coprocessor. This choice is controlled with the {ghost}
|
handled by the co-processor. This choice is controlled with the {ghost}
|
||||||
keyword of the "package intel"_package.html command. When set to 0,
|
keyword of the "package intel"_package.html command. When set to 0,
|
||||||
ghost atoms (atoms at the borders between MPI tasks) are not offloaded
|
ghost atoms (atoms at the borders between MPI tasks) are not offloaded
|
||||||
to the card. This allows for overlap of MPI communication of forces
|
to the card. This allows for overlap of MPI communication of forces
|
||||||
with computation on the coprocessor when the "newton"_newton.html
|
with computation on the co-processor when the "newton"_newton.html
|
||||||
setting is "on". The default is dependent on the style being used,
|
setting is "on". The default is dependent on the style being used,
|
||||||
however, better performance may be achieved by setting this option
|
however, better performance may be achieved by setting this option
|
||||||
explicitly.
|
explicitly.
|
||||||
|
@ -482,21 +482,21 @@ cores. This is due to the fact that additional threads are generated
|
||||||
internally to handle the asynchronous offload tasks.
|
internally to handle the asynchronous offload tasks.
|
||||||
|
|
||||||
If pair computations are being offloaded to an Intel Xeon Phi
|
If pair computations are being offloaded to an Intel Xeon Phi
|
||||||
coprocessor, a diagnostic line is printed to the screen (not to the
|
co-processor, a diagnostic line is printed to the screen (not to the
|
||||||
log file), during the setup phase of a run, indicating that offload
|
log file), during the setup phase of a run, indicating that offload
|
||||||
mode is being used and indicating the number of coprocessor threads
|
mode is being used and indicating the number of co-processor threads
|
||||||
per MPI task. Additionally, an offload timing summary is printed at
|
per MPI task. Additionally, an offload timing summary is printed at
|
||||||
the end of each run. When offloading, the frequency for "atom
|
the end of each run. When offloading, the frequency for "atom
|
||||||
sorting"_atom_modify.html is changed to 1 so that the per-atom data is
|
sorting"_atom_modify.html is changed to 1 so that the per-atom data is
|
||||||
effectively sorted at every rebuild of the neighbor lists. All the
|
effectively sorted at every rebuild of the neighbor lists. All the
|
||||||
available coprocessor threads on each Phi will be divided among MPI
|
available co-processor threads on each Phi will be divided among MPI
|
||||||
tasks, unless the {tptask} option of the "-pk intel" "command-line
|
tasks, unless the {tptask} option of the "-pk intel" "command-line
|
||||||
switch"_Run_options.html is used to limit the coprocessor threads per
|
switch"_Run_options.html is used to limit the co-processor threads per
|
||||||
MPI task.
|
MPI task.
|
||||||
|
|
||||||
[Restrictions:]
|
[Restrictions:]
|
||||||
|
|
||||||
When offloading to a coprocessor, "hybrid"_pair_hybrid.html styles
|
When offloading to a co-processor, "hybrid"_pair_hybrid.html styles
|
||||||
that require skip lists for neighbor builds cannot be offloaded.
|
that require skip lists for neighbor builds cannot be offloaded.
|
||||||
Using "hybrid/overlay"_pair_hybrid.html is allowed. Only one intel
|
Using "hybrid/overlay"_pair_hybrid.html is allowed. Only one intel
|
||||||
accelerated style may be used with hybrid styles when offloading.
|
accelerated style may be used with hybrid styles when offloading.
|
||||||
|
|
|
@ -17,7 +17,7 @@ different back end languages such as CUDA, OpenMP, or Pthreads. The
|
||||||
Kokkos library also provides data abstractions to adjust (at compile
|
Kokkos library also provides data abstractions to adjust (at compile
|
||||||
time) the memory layout of data structures like 2d and 3d arrays to
|
time) the memory layout of data structures like 2d and 3d arrays to
|
||||||
optimize performance on different hardware. For more information on
|
optimize performance on different hardware. For more information on
|
||||||
Kokkos, see "Github"_https://github.com/kokkos/kokkos. Kokkos is part
|
Kokkos, see "GitHub"_https://github.com/kokkos/kokkos. Kokkos is part
|
||||||
of "Trilinos"_http://trilinos.sandia.gov/packages/kokkos. The Kokkos
|
of "Trilinos"_http://trilinos.sandia.gov/packages/kokkos. The Kokkos
|
||||||
library was written primarily by Carter Edwards, Christian Trott, and
|
library was written primarily by Carter Edwards, Christian Trott, and
|
||||||
Dan Sunderland (all Sandia).
|
Dan Sunderland (all Sandia).
|
||||||
|
@ -193,7 +193,7 @@ threads/task as Nt. The product of these two values should be N, i.e.
|
||||||
NOTE: The default for the "package kokkos"_package.html command is to
|
NOTE: The default for the "package kokkos"_package.html command is to
|
||||||
use "full" neighbor lists and set the Newton flag to "off" for both
|
use "full" neighbor lists and set the Newton flag to "off" for both
|
||||||
pairwise and bonded interactions. When running on KNL, this will
|
pairwise and bonded interactions. When running on KNL, this will
|
||||||
typically be best for pair-wise potentials. For manybody potentials,
|
typically be best for pair-wise potentials. For many-body potentials,
|
||||||
using "half" neighbor lists and setting the Newton flag to "on" may be
|
using "half" neighbor lists and setting the Newton flag to "on" may be
|
||||||
faster. It can also be faster to use non-threaded communication. Use
|
faster. It can also be faster to use non-threaded communication. Use
|
||||||
the "-pk kokkos" "command-line switch"_Run_options.html to change the
|
the "-pk kokkos" "command-line switch"_Run_options.html to change the
|
||||||
|
@ -207,7 +207,7 @@ mpirun -np 64 lmp_kokkos_phi -k on t 4 -sf kk -pk kokkos newton on neigh half co
|
||||||
NOTE: MPI tasks and threads should be bound to cores as described
|
NOTE: MPI tasks and threads should be bound to cores as described
|
||||||
above for CPUs.
|
above for CPUs.
|
||||||
|
|
||||||
NOTE: To build with Kokkos support for Intel Xeon Phi coprocessors
|
NOTE: To build with Kokkos support for Intel Xeon Phi co-processors
|
||||||
such as Knight's Corner (KNC), your system must be configured to use
|
such as Knight's Corner (KNC), your system must be configured to use
|
||||||
them in "native" mode, not "offload" mode like the USER-INTEL package
|
them in "native" mode, not "offload" mode like the USER-INTEL package
|
||||||
supports.
|
supports.
|
||||||
|
|
|
@ -14,7 +14,7 @@ Accelerated versions of various "pair_style"_pair_style.html,
|
||||||
been added to LAMMPS, which will typically run faster than the
|
been added to LAMMPS, which will typically run faster than the
|
||||||
standard non-accelerated versions. Some require appropriate hardware
|
standard non-accelerated versions. Some require appropriate hardware
|
||||||
to be present on your system, e.g. GPUs or Intel Xeon Phi
|
to be present on your system, e.g. GPUs or Intel Xeon Phi
|
||||||
coprocessors.
|
co-processors.
|
||||||
|
|
||||||
All of these commands are in packages provided with LAMMPS. An
|
All of these commands are in packages provided with LAMMPS. An
|
||||||
overview of packages is give on the "Packages"_Packages.html doc
|
overview of packages is give on the "Packages"_Packages.html doc
|
||||||
|
@ -161,7 +161,7 @@ package. These styles support vectorized single and mixed precision
|
||||||
calculations, in addition to full double precision. In extreme cases,
|
calculations, in addition to full double precision. In extreme cases,
|
||||||
this can provide speedups over 3.5x on CPUs. The package also
|
this can provide speedups over 3.5x on CPUs. The package also
|
||||||
supports acceleration in "offload" mode to Intel(R) Xeon Phi(TM)
|
supports acceleration in "offload" mode to Intel(R) Xeon Phi(TM)
|
||||||
coprocessors. This can result in additional speedup over 2x depending
|
co-processors. This can result in additional speedup over 2x depending
|
||||||
on the hardware configuration. :l
|
on the hardware configuration. :l
|
||||||
|
|
||||||
Styles with a "kk" suffix are part of the KOKKOS package, and can be
|
Styles with a "kk" suffix are part of the KOKKOS package, and can be
|
||||||
|
|
|
@ -163,7 +163,7 @@ for the "chain benchmark"_Speed_bench.html.
|
||||||
|
|
||||||
colvars tools :h4,link(colvars)
|
colvars tools :h4,link(colvars)
|
||||||
|
|
||||||
The colvars directory contains a collection of tools for postprocessing
|
The colvars directory contains a collection of tools for post-processing
|
||||||
data produced by the colvars collective variable library.
|
data produced by the colvars collective variable library.
|
||||||
To compile the tools, edit the makefile for your system and run "make".
|
To compile the tools, edit the makefile for your system and run "make".
|
||||||
|
|
||||||
|
@ -406,15 +406,15 @@ supports it. It has its own WWW page at
|
||||||
msi2lmp tool :h4,link(msi)
|
msi2lmp tool :h4,link(msi)
|
||||||
|
|
||||||
The msi2lmp sub-directory contains a tool for creating LAMMPS template
|
The msi2lmp sub-directory contains a tool for creating LAMMPS template
|
||||||
input and data files from BIOVIA's Materias Studio files (formerly Accelrys'
|
input and data files from BIOVIA's Materias Studio files (formerly
|
||||||
Insight MD code, formerly MSI/Biosym and its Discover MD code).
|
Accelrys' Insight MD code, formerly MSI/Biosym and its Discover MD code).
|
||||||
|
|
||||||
This tool was written by John Carpenter (Cray), Michael Peachey
|
This tool was written by John Carpenter (Cray), Michael Peachey
|
||||||
(Cray), and Steve Lustig (Dupont). Several people contributed changes
|
(Cray), and Steve Lustig (Dupont). Several people contributed changes
|
||||||
to remove bugs and adapt its output to changes in LAMMPS.
|
to remove bugs and adapt its output to changes in LAMMPS.
|
||||||
|
|
||||||
This tool has several known limitations and is no longer under active
|
This tool has several known limitations and is no longer under active
|
||||||
development, so there are no changes except for the occasional bugfix.
|
development, so there are no changes except for the occasional bug fix.
|
||||||
|
|
||||||
See the README file in the tools/msi2lmp folder for more information.
|
See the README file in the tools/msi2lmp folder for more information.
|
||||||
|
|
||||||
|
|
|
@ -28,7 +28,7 @@ The {sdk} angle style is a combination of the harmonic angle potential,
|
||||||
where theta0 is the equilibrium value of the angle and K a prefactor,
|
where theta0 is the equilibrium value of the angle and K a prefactor,
|
||||||
with the {repulsive} part of the non-bonded {lj/sdk} pair style
|
with the {repulsive} part of the non-bonded {lj/sdk} pair style
|
||||||
between the atoms 1 and 3. This angle potential is intended for
|
between the atoms 1 and 3. This angle potential is intended for
|
||||||
coarse grained MD simulations with the CMM parametrization using the
|
coarse grained MD simulations with the CMM parameterization using the
|
||||||
"pair_style lj/sdk"_pair_sdk.html. Relative to the pair_style
|
"pair_style lj/sdk"_pair_sdk.html. Relative to the pair_style
|
||||||
{lj/sdk}, however, the energy is shifted by {epsilon}, to avoid sudden
|
{lj/sdk}, however, the energy is shifted by {epsilon}, to avoid sudden
|
||||||
jumps. Note that the usual 1/2 factor is included in K.
|
jumps. Note that the usual 1/2 factor is included in K.
|
||||||
|
|
|
@ -87,7 +87,7 @@ quantities.
|
||||||
{line} | end points, angular velocity | rigid bodies |
|
{line} | end points, angular velocity | rigid bodies |
|
||||||
{meso} | rho, e, cv | SPH particles |
|
{meso} | rho, e, cv | SPH particles |
|
||||||
{molecular} | bonds, angles, dihedrals, impropers | uncharged molecules |
|
{molecular} | bonds, angles, dihedrals, impropers | uncharged molecules |
|
||||||
{peri} | mass, volume | mesocopic Peridynamic models |
|
{peri} | mass, volume | mesoscopic Peridynamic models |
|
||||||
{smd} | volume, kernel diameter, contact radius, mass | solid and fluid SPH particles |
|
{smd} | volume, kernel diameter, contact radius, mass | solid and fluid SPH particles |
|
||||||
{sphere} | diameter, mass, angular velocity | granular models |
|
{sphere} | diameter, mass, angular velocity | granular models |
|
||||||
{spin} | magnetic moment | system with magnetic particles |
|
{spin} | magnetic moment | system with magnetic particles |
|
||||||
|
|
|
@ -247,7 +247,7 @@ to {Niter} times. After each dimension finishes, the imbalance factor
|
||||||
is re-computed, and the balancing operation halts if the {stopthresh}
|
is re-computed, and the balancing operation halts if the {stopthresh}
|
||||||
criterion is met.
|
criterion is met.
|
||||||
|
|
||||||
A rebalance operation in a single dimension is performed using a
|
A re-balance operation in a single dimension is performed using a
|
||||||
recursive multisectioning algorithm, where the position of each
|
recursive multisectioning algorithm, where the position of each
|
||||||
cutting plane (line in 2d) in the dimension is adjusted independently.
|
cutting plane (line in 2d) in the dimension is adjusted independently.
|
||||||
This is similar to a recursive bisectioning for a single value, except
|
This is similar to a recursive bisectioning for a single value, except
|
||||||
|
@ -261,11 +261,11 @@ information, so that they become closer together over time. Thus as
|
||||||
the recursion progresses, the count of particles on either side of the
|
the recursion progresses, the count of particles on either side of the
|
||||||
plane gets closer to the target value.
|
plane gets closer to the target value.
|
||||||
|
|
||||||
Once the rebalancing is complete and final processor sub-domains
|
Once the re-balancing is complete and final processor sub-domains
|
||||||
assigned, particles are migrated to their new owning processor, and
|
assigned, particles are migrated to their new owning processor, and
|
||||||
the balance procedure ends.
|
the balance procedure ends.
|
||||||
|
|
||||||
NOTE: At each rebalance operation, the bisectioning for each cutting
|
NOTE: At each re-balance operation, the bisectioning for each cutting
|
||||||
plane (line in 2d) typically starts with low and high bounds separated
|
plane (line in 2d) typically starts with low and high bounds separated
|
||||||
by the extent of a processor's sub-domain in one dimension. The size
|
by the extent of a processor's sub-domain in one dimension. The size
|
||||||
of this bracketing region shrinks by 1/2 every iteration. Thus if
|
of this bracketing region shrinks by 1/2 every iteration. Thus if
|
||||||
|
@ -348,7 +348,7 @@ specified groups, its weight is not changed. If it belongs to
|
||||||
multiple groups, its weight is the product of the weight factors.
|
multiple groups, its weight is the product of the weight factors.
|
||||||
|
|
||||||
This weight style is useful in combination with pair style
|
This weight style is useful in combination with pair style
|
||||||
"hybrid"_pair_hybrid.html, e.g. when combining a more costly manybody
|
"hybrid"_pair_hybrid.html, e.g. when combining a more costly many-body
|
||||||
potential with a fast pair-wise potential. It is also useful when
|
potential with a fast pair-wise potential. It is also useful when
|
||||||
using "run_style respa"_run_style.html where some portions of the
|
using "run_style respa"_run_style.html where some portions of the
|
||||||
system have many bonded interactions and others none. It assumes that
|
system have many bonded interactions and others none. It assumes that
|
||||||
|
|
|
@ -52,7 +52,7 @@ hydrogen-bonding interaction {oxdna/hbond} (see also documentation of
|
||||||
"(Snodin)"_#oxdna2 bond style the analogous pair styles and an
|
"(Snodin)"_#oxdna2 bond style the analogous pair styles and an
|
||||||
additional Debye-Hueckel pair style {oxdna2/dh} have to be defined.
|
additional Debye-Hueckel pair style {oxdna2/dh} have to be defined.
|
||||||
The coefficients in the above example have to be kept fixed and cannot
|
The coefficients in the above example have to be kept fixed and cannot
|
||||||
be changed without reparametrizing the entire model.
|
be changed without reparameterizing the entire model.
|
||||||
|
|
||||||
Example input and data files for DNA duplexes can be found in
|
Example input and data files for DNA duplexes can be found in
|
||||||
examples/USER/cgdna/examples/oxDNA/ and /oxDNA2/. A simple python
|
examples/USER/cgdna/examples/oxDNA/ and /oxDNA2/. A simple python
|
||||||
|
|
|
@ -154,6 +154,6 @@ Communication mode {multi} is currently only available for
|
||||||
|
|
||||||
[Default:]
|
[Default:]
|
||||||
|
|
||||||
The option defauls are mode = single, group = all, cutoff = 0.0, vel =
|
The option defaults are mode = single, group = all, cutoff = 0.0, vel =
|
||||||
no. The cutoff default of 0.0 means that ghost cutoff = neighbor
|
no. The cutoff default of 0.0 means that ghost cutoff = neighbor
|
||||||
cutoff = pairwise force cutoff + neighbor skin.
|
cutoff = pairwise force cutoff + neighbor skin.
|
||||||
|
|
|
@ -33,22 +33,22 @@ keyword = {ordinate} :l
|
||||||
|
|
||||||
compute 1 fluid adf 32 1 1 1 0.0 1.2 0.0 1.2 &
|
compute 1 fluid adf 32 1 1 1 0.0 1.2 0.0 1.2 &
|
||||||
1 1 2 0.0 1.2 0.0 1.5 &
|
1 1 2 0.0 1.2 0.0 1.5 &
|
||||||
1 2 2 0.0 1.5 0.0 1.5 &
|
1 2 2 0.0 1.5 0.0 1.5 &
|
||||||
2 1 1 0.0 1.2 0.0 1.2 &
|
2 1 1 0.0 1.2 0.0 1.2 &
|
||||||
2 1 2 0.0 1.5 2.0 3.5 &
|
2 1 2 0.0 1.5 2.0 3.5 &
|
||||||
2 2 2 2.0 3.5 2.0 3.5
|
2 2 2 2.0 3.5 2.0 3.5
|
||||||
compute 1 fluid adf 32 1*2 1*2 1*2 0.5 3.5
|
compute 1 fluid adf 32 1*2 1*2 1*2 0.5 3.5
|
||||||
compute 1 fluid adf 32 :pre
|
compute 1 fluid adf 32 :pre
|
||||||
|
|
||||||
[Description:]
|
[Description:]
|
||||||
|
|
||||||
Define a computation that calculates one or more angular distribution functions
|
Define a computation that calculates one or more angular distribution functions
|
||||||
(ADF) for a group of particles. Each ADF is calculated in histogram form
|
(ADF) for a group of particles. Each ADF is calculated in histogram form
|
||||||
by measuring the angle formed by a central atom and two neighbor atoms and
|
by measuring the angle formed by a central atom and two neighbor atoms and
|
||||||
binning these angles into {Nbin} bins.
|
binning these angles into {Nbin} bins.
|
||||||
Only neighbors for which {Rinner} < {R} < {Router} are counted, where
|
Only neighbors for which {Rinner} < {R} < {Router} are counted, where
|
||||||
{Rinner} and {Router} are specified separately for the first and second
|
{Rinner} and {Router} are specified separately for the first and second
|
||||||
neighbor atom in each requested ADF.
|
neighbor atom in each requested ADF.
|
||||||
|
|
||||||
NOTE: If you have a bonded system, then the settings of
|
NOTE: If you have a bonded system, then the settings of
|
||||||
"special_bonds"_special_bonds.html command can remove pairwise
|
"special_bonds"_special_bonds.html command can remove pairwise
|
||||||
|
@ -66,18 +66,18 @@ the dump file. The rerun script can use a
|
||||||
"special_bonds"_special_bonds.html command that includes all pairs in
|
"special_bonds"_special_bonds.html command that includes all pairs in
|
||||||
the neighbor list.
|
the neighbor list.
|
||||||
|
|
||||||
NOTE: If you request any outer cutoff {Router} > force cutoff, or if no
|
NOTE: If you request any outer cutoff {Router} > force cutoff, or if no
|
||||||
pair style is defined, e.g. the "rerun"_rerun.html command is being used to
|
pair style is defined, e.g. the "rerun"_rerun.html command is being used to
|
||||||
post-process a dump file of snapshots you must insure ghost atom information
|
post-process a dump file of snapshots you must insure ghost atom information
|
||||||
out to the largest value of {Router} + {skin} is communicated, via the
|
out to the largest value of {Router} + {skin} is communicated, via the
|
||||||
"comm_modify cutoff"_comm_modify.html command, else the ADF computation
|
"comm_modify cutoff"_comm_modify.html command, else the ADF computation
|
||||||
cannot be performed, and LAMMPS will give an error message. The {skin} value
|
cannot be performed, and LAMMPS will give an error message. The {skin} value
|
||||||
is what is specified with the "neighbor"_neighbor.html command.
|
is what is specified with the "neighbor"_neighbor.html command.
|
||||||
|
|
||||||
The {itypeN},{jtypeN},{ktypeN} settings can be specified in one of two
|
The {itypeN},{jtypeN},{ktypeN} settings can be specified in one of two
|
||||||
ways. An explicit numeric value can be used, as in the 1st example
|
ways. An explicit numeric value can be used, as in the 1st example
|
||||||
above. Or a wild-card asterisk can be used to specify a range of atom
|
above. Or a wild-card asterisk can be used to specify a range of atom
|
||||||
types as in the 2nd example above.
|
types as in the 2nd example above.
|
||||||
This takes the form "*" or "*n" or "n*" or "m*n". If N = the
|
This takes the form "*" or "*n" or "n*" or "m*n". If N = the
|
||||||
number of atom types, then an asterisk with no numeric values means
|
number of atom types, then an asterisk with no numeric values means
|
||||||
all types from 1 to N. A leading asterisk means all types from 1 to n
|
all types from 1 to N. A leading asterisk means all types from 1 to n
|
||||||
|
@ -88,13 +88,13 @@ all types from 1 to N. A leading asterisk means all types from 1 to n
|
||||||
If {itypeN}, {jtypeN}, and {ktypeN} are single values, as in the 1st example
|
If {itypeN}, {jtypeN}, and {ktypeN} are single values, as in the 1st example
|
||||||
above, this means that the ADF is computed where atoms of type {itypeN}
|
above, this means that the ADF is computed where atoms of type {itypeN}
|
||||||
are the central atom, and neighbor atoms of type {jtypeN} and {ktypeN}
|
are the central atom, and neighbor atoms of type {jtypeN} and {ktypeN}
|
||||||
are forming the angle. If any of {itypeN}, {jtypeN}, or {ktypeN}
|
are forming the angle. If any of {itypeN}, {jtypeN}, or {ktypeN}
|
||||||
represent a range of values via
|
represent a range of values via
|
||||||
the wild-card asterisk, as in the 2nd example above, this means that the
|
the wild-card asterisk, as in the 2nd example above, this means that the
|
||||||
ADF is computed where atoms of any of the range of types represented
|
ADF is computed where atoms of any of the range of types represented
|
||||||
by {itypeN} are the central atom, and the angle is formed by two neighbors,
|
by {itypeN} are the central atom, and the angle is formed by two neighbors,
|
||||||
one neighbor in the range of types represented by {jtypeN} and another neighbor
|
one neighbor in the range of types represented by {jtypeN} and another neighbor
|
||||||
in the range of types represented by {ktypeN}.
|
in the range of types represented by {ktypeN}.
|
||||||
|
|
||||||
If no {itypeN}, {jtypeN}, {ktypeN} settings are specified, then
|
If no {itypeN}, {jtypeN}, {ktypeN} settings are specified, then
|
||||||
LAMMPS will generate a single ADF for all atoms in the group.
|
LAMMPS will generate a single ADF for all atoms in the group.
|
||||||
|
@ -106,13 +106,13 @@ Such an ADF is both uninformative and
|
||||||
extremely expensive to compute. For example, with liquid water
|
extremely expensive to compute. For example, with liquid water
|
||||||
with a 10 A force cutoff, there are 80,000 angles per atom.
|
with a 10 A force cutoff, there are 80,000 angles per atom.
|
||||||
In addition, most of the interesting angular structure occurs for
|
In addition, most of the interesting angular structure occurs for
|
||||||
neighbors that are the closest to the central atom, involving
|
neighbors that are the closest to the central atom, involving
|
||||||
just a few dozen angles.
|
just a few dozen angles.
|
||||||
|
|
||||||
Angles for each ADF are generated by double-looping over the list of
|
Angles for each ADF are generated by double-looping over the list of
|
||||||
neighbors of each central atom I,
|
neighbors of each central atom I,
|
||||||
just as they would be in the force calculation for
|
just as they would be in the force calculation for
|
||||||
a threebody potential such as "Stillinger-Weber"_pair_sw.html.
|
a three-body potential such as "Stillinger-Weber"_pair_sw.html.
|
||||||
The angle formed by central atom I and neighbor atoms J and K is included in an
|
The angle formed by central atom I and neighbor atoms J and K is included in an
|
||||||
ADF if the following criteria are met:
|
ADF if the following criteria are met:
|
||||||
|
|
||||||
|
@ -121,12 +121,12 @@ the distance between atoms I,J is between Rjinner and Rjouter
|
||||||
the distance between atoms I,K is between Rkinner and Rkouter
|
the distance between atoms I,K is between Rkinner and Rkouter
|
||||||
the type of the I atom matches itypeN (one or a range of types)
|
the type of the I atom matches itypeN (one or a range of types)
|
||||||
atoms I,J,K are distinct
|
atoms I,J,K are distinct
|
||||||
the type of the J atom matches jtypeN (one or a range of types)
|
the type of the J atom matches jtypeN (one or a range of types)
|
||||||
the type of the K atom matches ktypeN (one or a range of types) :ul
|
the type of the K atom matches ktypeN (one or a range of types) :ul
|
||||||
|
|
||||||
Each unique angle satisfying the above criteria is counted only once, regardless
|
Each unique angle satisfying the above criteria is counted only once, regardless
|
||||||
of whether either or both of the neighbor atoms making up the
|
of whether either or both of the neighbor atoms making up the
|
||||||
angle appear in both the J and K lists.
|
angle appear in both the J and K lists.
|
||||||
It is OK if a particular angle is included in more than
|
It is OK if a particular angle is included in more than
|
||||||
one individual histogram, due to the way the {itypeN}, {jtypeN}, {ktypeN}
|
one individual histogram, due to the way the {itypeN}, {jtypeN}, {ktypeN}
|
||||||
arguments are specified.
|
arguments are specified.
|
||||||
|
@ -146,15 +146,15 @@ number radial distribution function.
|
||||||
|
|
||||||
The {ordinate} optional keyword determines
|
The {ordinate} optional keyword determines
|
||||||
whether the bins are of uniform angular size from zero
|
whether the bins are of uniform angular size from zero
|
||||||
to 180 ({degree}), zero to Pi ({radian}), or the
|
to 180 ({degree}), zero to Pi ({radian}), or the
|
||||||
cosine of the angle uniform in the range \[-1,1\] ({cosine}).
|
cosine of the angle uniform in the range \[-1,1\] ({cosine}).
|
||||||
{cosine} has the advantage of eliminating the {acos()} function
|
{cosine} has the advantage of eliminating the {acos()} function
|
||||||
call, which speeds up the compute by 2-3x, and it is also preferred
|
call, which speeds up the compute by 2-3x, and it is also preferred
|
||||||
on physical grounds, because the for uniformly distributed particles
|
on physical grounds, because the for uniformly distributed particles
|
||||||
in 3D, the angular probability density w.r.t dtheta is
|
in 3D, the angular probability density w.r.t dtheta is
|
||||||
sin(theta)/2, while for d(cos(theta)), it is 1/2,
|
sin(theta)/2, while for d(cos(theta)), it is 1/2,
|
||||||
Regardless of which ordinate is chosen, the first column of ADF
|
Regardless of which ordinate is chosen, the first column of ADF
|
||||||
values is normalized w.r.t. the range of that ordinate, so that
|
values is normalized w.r.t. the range of that ordinate, so that
|
||||||
the integral is 1.
|
the integral is 1.
|
||||||
|
|
||||||
The simplest way to output the results of the compute adf calculation
|
The simplest way to output the results of the compute adf calculation
|
||||||
|
@ -170,7 +170,7 @@ This compute calculates a global array with the number of rows =
|
||||||
{Nbins}, and the number of columns = 1 + 2*Ntriples, where Ntriples is the
|
{Nbins}, and the number of columns = 1 + 2*Ntriples, where Ntriples is the
|
||||||
number of I,J,K triples specified. The first column has the bin
|
number of I,J,K triples specified. The first column has the bin
|
||||||
coordinate (angle-related ordinate at midpoint of bin). Each subsequent column has
|
coordinate (angle-related ordinate at midpoint of bin). Each subsequent column has
|
||||||
the two ADF values for a specific set of ({itypeN},{jtypeN},{ktypeN})
|
the two ADF values for a specific set of ({itypeN},{jtypeN},{ktypeN})
|
||||||
interactions, as described above. These values can be used
|
interactions, as described above. These values can be used
|
||||||
by any command that uses a global values from a compute as input. See
|
by any command that uses a global values from a compute as input. See
|
||||||
the "Howto output"_Howto_output.html doc page for an overview of
|
the "Howto output"_Howto_output.html doc page for an overview of
|
||||||
|
@ -181,15 +181,15 @@ The array values calculated by this compute are all "intensive".
|
||||||
The first column of array values is the angle-related ordinate, either
|
The first column of array values is the angle-related ordinate, either
|
||||||
the angle in degrees or radians, or the cosine of the angle. Each
|
the angle in degrees or radians, or the cosine of the angle. Each
|
||||||
subsequent pair of columns gives the first and second kinds of ADF
|
subsequent pair of columns gives the first and second kinds of ADF
|
||||||
for a specific set of ({itypeN},{jtypeN},{ktypeN}). The values
|
for a specific set of ({itypeN},{jtypeN},{ktypeN}). The values
|
||||||
in the first ADF column are normalized numbers >= 0.0,
|
in the first ADF column are normalized numbers >= 0.0,
|
||||||
whose integral w.r.t. the ordinate is 1,
|
whose integral w.r.t. the ordinate is 1,
|
||||||
i.e. the first ADF is a normalized probability distribution.
|
i.e. the first ADF is a normalized probability distribution.
|
||||||
The values in the second ADF column are also numbers >= 0.0.
|
The values in the second ADF column are also numbers >= 0.0.
|
||||||
They are the cumulative density distribution of angles per atom.
|
They are the cumulative density distribution of angles per atom.
|
||||||
By definition, this ADF is monotonically increasing from zero to
|
By definition, this ADF is monotonically increasing from zero to
|
||||||
a maximum value equal to the average total number of
|
a maximum value equal to the average total number of
|
||||||
angles per atom satisfying the ADF criteria.
|
angles per atom satisfying the ADF criteria.
|
||||||
|
|
||||||
[Restrictions:]
|
[Restrictions:]
|
||||||
|
|
||||||
|
@ -200,7 +200,7 @@ distances, you can use the "rerun"_rerun.html command to post-process
|
||||||
a dump file and set the cutoff for the potential to be longer in the
|
a dump file and set the cutoff for the potential to be longer in the
|
||||||
rerun script. Note that in the rerun context, the force cutoff is
|
rerun script. Note that in the rerun context, the force cutoff is
|
||||||
arbitrary, since you aren't running dynamics and thus are not changing
|
arbitrary, since you aren't running dynamics and thus are not changing
|
||||||
your model.
|
your model.
|
||||||
|
|
||||||
[Related commands:]
|
[Related commands:]
|
||||||
|
|
||||||
|
|
|
@ -68,7 +68,7 @@ in the bond, which is simply 1/2 m1 v1^2 + 1/2 m2 v2^2, where v1 and
|
||||||
v2 are the magnitude of the velocity of the 2 atoms along the bond
|
v2 are the magnitude of the velocity of the 2 atoms along the bond
|
||||||
direction, after the COM velocity has been subtracted from each.
|
direction, after the COM velocity has been subtracted from each.
|
||||||
|
|
||||||
The value {engrot} is the rotationsl kinetic energy of the two atoms
|
The value {engrot} is the rotational kinetic energy of the two atoms
|
||||||
in the bond, which is simply 1/2 m1 v1^2 + 1/2 m2 v2^2, where v1 and
|
in the bond, which is simply 1/2 m1 v1^2 + 1/2 m2 v2^2, where v1 and
|
||||||
v2 are the magnitude of the velocity of the 2 atoms perpendicular to
|
v2 are the magnitude of the velocity of the 2 atoms perpendicular to
|
||||||
the bond direction, after the COM velocity has been subtracted from
|
the bond direction, after the COM velocity has been subtracted from
|
||||||
|
|
|
@ -210,7 +210,7 @@ between {crmin} and {crmax}. For example, if {crmin} = 1.0 and
|
||||||
{crmax} = 10.0 and {ncbin} = 9, then the first bin spans 1.0 < r <
|
{crmax} = 10.0 and {ncbin} = 9, then the first bin spans 1.0 < r <
|
||||||
2.0, and the last bin spans 9.0 < r 10.0. The geometry of the bins in
|
2.0, and the last bin spans 9.0 < r 10.0. The geometry of the bins in
|
||||||
the radial dimensions is the same whether the simulation box is
|
the radial dimensions is the same whether the simulation box is
|
||||||
orthogonal or triclinic; i.e. the concetric circles are not tilted or
|
orthogonal or triclinic; i.e. the concentric circles are not tilted or
|
||||||
scaled differently in the two different dimensions to transform them
|
scaled differently in the two different dimensions to transform them
|
||||||
into ellipses.
|
into ellipses.
|
||||||
|
|
||||||
|
|
|
@ -33,7 +33,7 @@ Currently, there are five kinds of CNA patterns LAMMPS recognizes:
|
||||||
fcc = 1
|
fcc = 1
|
||||||
hcp = 2
|
hcp = 2
|
||||||
bcc = 3
|
bcc = 3
|
||||||
icosohedral = 4
|
icosahedral = 4
|
||||||
unknown = 5 :ul
|
unknown = 5 :ul
|
||||||
|
|
||||||
The value of the CNA pattern will be 0 for atoms not in the specified
|
The value of the CNA pattern will be 0 for atoms not in the specified
|
||||||
|
|
|
@ -26,7 +26,7 @@ in a group. This is a quantity relevant for "Peridynamics
|
||||||
models"_pair_peri.html. See "this document"_PDF/PDLammps_overview.pdf
|
models"_pair_peri.html. See "this document"_PDF/PDLammps_overview.pdf
|
||||||
for an overview of LAMMPS commands for Peridynamics modeling.
|
for an overview of LAMMPS commands for Peridynamics modeling.
|
||||||
|
|
||||||
The "damage" of a Peridymaics particles is based on the bond breakage
|
The "damage" of a Peridynamics particles is based on the bond breakage
|
||||||
between the particle and its neighbors. If all the bonds are broken
|
between the particle and its neighbors. If all the bonds are broken
|
||||||
the particle is considered to be fully damaged.
|
the particle is considered to be fully damaged.
|
||||||
|
|
||||||
|
|
|
@ -57,7 +57,7 @@ correctly with time=0 atom coordinates from the restart file.
|
||||||
|
|
||||||
:line
|
:line
|
||||||
|
|
||||||
The {refresh} option can be used in conjuction with the "dump_modify
|
The {refresh} option can be used in conjunction with the "dump_modify
|
||||||
refresh" command to generate incremental dump files.
|
refresh" command to generate incremental dump files.
|
||||||
|
|
||||||
The definition and motivation of an incremental dump file is as
|
The definition and motivation of an incremental dump file is as
|
||||||
|
|
|
@ -50,7 +50,7 @@ The value of the displacement will be
|
||||||
|
|
||||||
If the {com} option is set to {yes} then the effect of any drift in
|
If the {com} option is set to {yes} then the effect of any drift in
|
||||||
the center-of-mass of the group of atoms is subtracted out before the
|
the center-of-mass of the group of atoms is subtracted out before the
|
||||||
displacment of each atom is calculated.
|
displacement of each atom is calculated.
|
||||||
|
|
||||||
If the {average} option is set to {yes} then the reference position of
|
If the {average} option is set to {yes} then the reference position of
|
||||||
an atom is based on the average position of that atom, corrected for
|
an atom is based on the average position of that atom, corrected for
|
||||||
|
|
|
@ -48,7 +48,7 @@ others.
|
||||||
|
|
||||||
If the {com} option is set to {yes} then the effect of any drift in
|
If the {com} option is set to {yes} then the effect of any drift in
|
||||||
the center-of-mass of the group of atoms is subtracted out before the
|
the center-of-mass of the group of atoms is subtracted out before the
|
||||||
displacment of each atom is calculated.
|
displacement of each atom is calculated.
|
||||||
|
|
||||||
See the "compute msd"_compute_msd.html doc page for further important
|
See the "compute msd"_compute_msd.html doc page for further important
|
||||||
NOTEs, which also apply to this compute.
|
NOTEs, which also apply to this compute.
|
||||||
|
|
|
@ -15,7 +15,7 @@ compute ID group-ID pair pstyle \[nstyle\] \[evalue\] :pre
|
||||||
ID, group-ID are documented in "compute"_compute.html command :ulb,l
|
ID, group-ID are documented in "compute"_compute.html command :ulb,l
|
||||||
pair = style name of this compute command :l
|
pair = style name of this compute command :l
|
||||||
pstyle = style name of a pair style that calculates additional values :l
|
pstyle = style name of a pair style that calculates additional values :l
|
||||||
nsub = {n}-instance of a substyle, if a pair style is used multiple times in a hybrid style :l
|
nsub = {n}-instance of a sub-style, if a pair style is used multiple times in a hybrid style :l
|
||||||
{evalue} = {epair} or {evdwl} or {ecoul} or blank (optional) :l
|
{evalue} = {epair} or {evdwl} or {ecoul} or blank (optional) :l
|
||||||
:ule
|
:ule
|
||||||
|
|
||||||
|
|
|
@ -30,7 +30,7 @@ The plasticity for a Peridynamic particle is the so-called consistency
|
||||||
parameter (lambda). For elastic deformation lambda = 0, otherwise
|
parameter (lambda). For elastic deformation lambda = 0, otherwise
|
||||||
lambda > 0 for plastic deformation. For details, see
|
lambda > 0 for plastic deformation. For details, see
|
||||||
"(Mitchell)"_#Mitchell and the PDF doc included in the LAMMPS
|
"(Mitchell)"_#Mitchell and the PDF doc included in the LAMMPS
|
||||||
distro in "doc/PDF/PDLammps_EPS.pdf"_PDF/PDLammps_EPS.pdf.
|
distribution in "doc/PDF/PDLammps_EPS.pdf"_PDF/PDLammps_EPS.pdf.
|
||||||
|
|
||||||
This command can be invoked for one of the Peridynamic "pair
|
This command can be invoked for one of the Peridynamic "pair
|
||||||
styles"_pair_peri.html: peri/eps.
|
styles"_pair_peri.html: peri/eps.
|
||||||
|
|
|
@ -40,7 +40,7 @@ below), Kb is the Boltzmann constant, T is the temperature, d is the
|
||||||
dimensionality of the system (2 or 3 for 2d/3d), and V is the system
|
dimensionality of the system (2 or 3 for 2d/3d), and V is the system
|
||||||
volume (or area in 2d). The second term is the virial, equal to
|
volume (or area in 2d). The second term is the virial, equal to
|
||||||
-dU/dV, computed for all pairwise as well as 2-body, 3-body, 4-body,
|
-dU/dV, computed for all pairwise as well as 2-body, 3-body, 4-body,
|
||||||
manybody, and long-range interactions, where r_i and f_i are the
|
many-body, and long-range interactions, where r_i and f_i are the
|
||||||
position and force vector of atom i, and the black dot indicates a dot
|
position and force vector of atom i, and the black dot indicates a dot
|
||||||
product. When periodic boundary conditions are used, N' necessarily
|
product. When periodic boundary conditions are used, N' necessarily
|
||||||
includes periodic image (ghost) atoms outside the central box, and the
|
includes periodic image (ghost) atoms outside the central box, and the
|
||||||
|
@ -68,7 +68,7 @@ compute temperature or ke and/or the virial. The {virial} keyword
|
||||||
means include all terms except the kinetic energy {ke}.
|
means include all terms except the kinetic energy {ke}.
|
||||||
|
|
||||||
Details of how LAMMPS computes the virial efficiently for the entire
|
Details of how LAMMPS computes the virial efficiently for the entire
|
||||||
system, including for manybody potentials and accounting for the
|
system, including for many-body potentials and accounting for the
|
||||||
effects of periodic boundary conditions are discussed in
|
effects of periodic boundary conditions are discussed in
|
||||||
"(Thompson)"_#Thompson1.
|
"(Thompson)"_#Thompson1.
|
||||||
|
|
||||||
|
|
|
@ -58,7 +58,7 @@ This compute currently calculates the pressure tensor contributions
|
||||||
for pair styles only (i.e. no bond, angle, dihedral, etc. contributions
|
for pair styles only (i.e. no bond, angle, dihedral, etc. contributions
|
||||||
and in the presence of bonded interactions, the result will be incorrect
|
and in the presence of bonded interactions, the result will be incorrect
|
||||||
due to exclusions for special bonds) and requires pair-wise force
|
due to exclusions for special bonds) and requires pair-wise force
|
||||||
calculations not available for most manybody pair styles. K-space
|
calculations not available for most many-body pair styles. K-space
|
||||||
calculations are also excluded. Note that this pressure compute outputs
|
calculations are also excluded. Note that this pressure compute outputs
|
||||||
the configurational terms only; the kinetic contribution is not included
|
the configurational terms only; the kinetic contribution is not included
|
||||||
and may be calculated from the number density output by P_kin=density*k*T.
|
and may be calculated from the number density output by P_kin=density*k*T.
|
||||||
|
|
|
@ -61,7 +61,7 @@ or {max} options find the minimum or maximum value across all vector
|
||||||
values. The {ave} setting adds the vector values into a global total,
|
values. The {ave} setting adds the vector values into a global total,
|
||||||
then divides by the number of values in the vector. The {sumsq}
|
then divides by the number of values in the vector. The {sumsq}
|
||||||
option sums the square of the values in the vector into a global
|
option sums the square of the values in the vector into a global
|
||||||
total. The {avesq} setting does the same as {sumsq}, then divdes the
|
total. The {avesq} setting does the same as {sumsq}, then divides the
|
||||||
sum of squares by the number of values. The last two options can be
|
sum of squares by the number of values. The last two options can be
|
||||||
useful for calculating the variance of some quantity, e.g. variance =
|
useful for calculating the variance of some quantity, e.g. variance =
|
||||||
sumsq - ave^2.
|
sumsq - ave^2.
|
||||||
|
|
|
@ -137,7 +137,7 @@ compute micelle all chunk/atom c_spread compress yes :pre
|
||||||
Further analysis on a per-micelle basis can now be performed using any
|
Further analysis on a per-micelle basis can now be performed using any
|
||||||
of the per-chunk computes listed on the "Howto chunk"_Howto_chunk.html
|
of the per-chunk computes listed on the "Howto chunk"_Howto_chunk.html
|
||||||
doc page. E.g. count the number of atoms in each micelle, calculate
|
doc page. E.g. count the number of atoms in each micelle, calculate
|
||||||
its center or mass, shape (moments of intertia), radius of gyration,
|
its center or mass, shape (moments of inertia), radius of gyration,
|
||||||
etc.
|
etc.
|
||||||
|
|
||||||
compute prop all property/chunk micelle count
|
compute prop all property/chunk micelle count
|
||||||
|
|
|
@ -29,7 +29,7 @@ within the neighborhood of the central node and the deformation
|
||||||
gradient, the approximated relative separation will coincide with the
|
gradient, the approximated relative separation will coincide with the
|
||||||
actual relative separation of the particles i and j in the deformed
|
actual relative separation of the particles i and j in the deformed
|
||||||
configuration. This compute is only really useful for debugging the
|
configuration. This compute is only really useful for debugging the
|
||||||
hourglass control mechanim which is part of the Total-Lagrangian SPH
|
hourglass control mechanism which is part of the Total-Lagrangian SPH
|
||||||
pair style.
|
pair style.
|
||||||
|
|
||||||
See "this PDF guide"_PDF/SMD_LAMMPS_userguide.pdf to use Smooth
|
See "this PDF guide"_PDF/SMD_LAMMPS_userguide.pdf to use Smooth
|
||||||
|
|
|
@ -30,7 +30,7 @@ Mach Dynamics in LAMMPS.
|
||||||
|
|
||||||
[Output info:]
|
[Output info:]
|
||||||
|
|
||||||
This compute outputss a per-particle vector of vectors (tensors),
|
This compute outputs a per-particle vector of vectors (tensors),
|
||||||
which can be accessed by any command that uses per-particle values
|
which can be accessed by any command that uses per-particle values
|
||||||
from a compute as input. See the "Howto output"_Howto_output.html doc
|
from a compute as input. See the "Howto output"_Howto_output.html doc
|
||||||
page for an overview of LAMMPS output options.
|
page for an overview of LAMMPS output options.
|
||||||
|
|
|
@ -38,7 +38,7 @@ overview of LAMMPS output options.
|
||||||
|
|
||||||
The per-particle vector has 7 entries. The first three entries
|
The per-particle vector has 7 entries. The first three entries
|
||||||
correspond to the lengths of the ellipsoid's axes and have units of
|
correspond to the lengths of the ellipsoid's axes and have units of
|
||||||
length. These axis valus are computed as the contact radius times the
|
length. These axis values are computed as the contact radius times the
|
||||||
xx, yy, or zz components of the Green-Lagrange strain tensor
|
xx, yy, or zz components of the Green-Lagrange strain tensor
|
||||||
associated with the particle. The next 4 values are quaternions
|
associated with the particle. The next 4 values are quaternions
|
||||||
(order: q, x, y, z) which describe the spatial rotation of the
|
(order: q, x, y, z) which describe the spatial rotation of the
|
||||||
|
|
|
@ -73,9 +73,9 @@ Note that the stress for each atom is due to its interaction with all
|
||||||
other atoms in the simulation, not just with other atoms in the group.
|
other atoms in the simulation, not just with other atoms in the group.
|
||||||
|
|
||||||
Details of how LAMMPS computes the virial for individual atoms for
|
Details of how LAMMPS computes the virial for individual atoms for
|
||||||
either pairwise or manybody potentials, and including the effects of
|
either pairwise or many-body potentials, and including the effects of
|
||||||
periodic boundary conditions is discussed in "(Thompson)"_#Thompson2.
|
periodic boundary conditions is discussed in "(Thompson)"_#Thompson2.
|
||||||
The basic idea for manybody potentials is to treat each component of
|
The basic idea for many-body potentials is to treat each component of
|
||||||
the force computation between a small cluster of atoms in the same
|
the force computation between a small cluster of atoms in the same
|
||||||
manner as in the formula above for bond, angle, dihedral, etc
|
manner as in the formula above for bond, angle, dihedral, etc
|
||||||
interactions. Namely the quantity R dot F is summed over the atoms in
|
interactions. Namely the quantity R dot F is summed over the atoms in
|
||||||
|
|
|
@ -47,7 +47,7 @@ the based classes of LAMMPS.
|
||||||
The pairwise contributions are computing via a callback that the
|
The pairwise contributions are computing via a callback that the
|
||||||
compute registers with the non-bonded pairwise force computation.
|
compute registers with the non-bonded pairwise force computation.
|
||||||
This limits the use to systems that have no bonds, no Kspace, and no
|
This limits the use to systems that have no bonds, no Kspace, and no
|
||||||
manybody interactions. On the other hand, the computation does not
|
many-body interactions. On the other hand, the computation does not
|
||||||
have to compute forces or energies a second time and thus can be much
|
have to compute forces or energies a second time and thus can be much
|
||||||
more efficient. The callback mechanism allows to write more complex
|
more efficient. The callback mechanism allows to write more complex
|
||||||
pairwise property computations.
|
pairwise property computations.
|
||||||
|
|
|
@ -60,7 +60,7 @@ same. If it does not rotate around the axis perpendicular to its
|
||||||
circular cross section, then it should have 5 dof instead of 6 in 3d.
|
circular cross section, then it should have 5 dof instead of 6 in 3d.
|
||||||
The latter is the case for uniaxial ellipsoids in a "GayBerne
|
The latter is the case for uniaxial ellipsoids in a "GayBerne
|
||||||
model"_pair_gayberne.html since there is no induced torque around the
|
model"_pair_gayberne.html since there is no induced torque around the
|
||||||
optical axis. It will also be the case for biaxial ellipsoids when
|
optical axis. It will also be the case for bi-axial ellipsoids when
|
||||||
exactly two of the semiaxes have the same length and the corresponding
|
exactly two of the semiaxes have the same length and the corresponding
|
||||||
relative well depths are equal.
|
relative well depths are equal.
|
||||||
|
|
||||||
|
|
|
@ -118,7 +118,7 @@ or "fix rigid"_fix_rigid.html. This is because those degrees of
|
||||||
freedom (e.g. a constrained bond) could apply to sets of atoms that
|
freedom (e.g. a constrained bond) could apply to sets of atoms that
|
||||||
are both included and excluded from a specific chunk, and hence the
|
are both included and excluded from a specific chunk, and hence the
|
||||||
concept is somewhat ill-defined. In some cases, you can use the
|
concept is somewhat ill-defined. In some cases, you can use the
|
||||||
{adof} and {cdof} keywords to adjust the calculated degress of freedom
|
{adof} and {cdof} keywords to adjust the calculated degrees of freedom
|
||||||
appropriately, as explained below.
|
appropriately, as explained below.
|
||||||
|
|
||||||
Note that the per-chunk temperature calculated by this compute and the
|
Note that the per-chunk temperature calculated by this compute and the
|
||||||
|
|
|
@ -74,7 +74,7 @@ relative to the COM velocity of the core/shell pair. If this compute
|
||||||
is used with a fix command that performs thermostatting then this bias
|
is used with a fix command that performs thermostatting then this bias
|
||||||
will be subtracted from each atom, thermostatting of the remaining COM
|
will be subtracted from each atom, thermostatting of the remaining COM
|
||||||
velocity will be performed, and the bias will be added back in. This
|
velocity will be performed, and the bias will be added back in. This
|
||||||
means the thermostating will effectively be performed on the
|
means the thermostatting will effectively be performed on the
|
||||||
core/shell pairs, instead of on the individual core and shell atoms.
|
core/shell pairs, instead of on the individual core and shell atoms.
|
||||||
Thermostatting fixes that work in this way include "fix
|
Thermostatting fixes that work in this way include "fix
|
||||||
nvt"_fix_nh.html, "fix temp/rescale"_fix_temp_rescale.html, "fix
|
nvt"_fix_nh.html, "fix temp/rescale"_fix_temp_rescale.html, "fix
|
||||||
|
|
|
@ -58,7 +58,7 @@ edge vectors starting from the origin given by A = (xhi-xlo,0,0); B =
|
||||||
(xy,yhi-ylo,0); C = (xz,yz,zhi-zlo). {Xy,xz,yz} can be 0.0 or
|
(xy,yhi-ylo,0); C = (xz,yz,zhi-zlo). {Xy,xz,yz} can be 0.0 or
|
||||||
positive or negative values and are called "tilt factors" because they
|
positive or negative values and are called "tilt factors" because they
|
||||||
are the amount of displacement applied to faces of an originally
|
are the amount of displacement applied to faces of an originally
|
||||||
orthogonal box to transform it into the parallelipiped.
|
orthogonal box to transform it into the parallelepiped.
|
||||||
|
|
||||||
By default, a {prism} region used with the create_box command must
|
By default, a {prism} region used with the create_box command must
|
||||||
have tilt factors (xy,xz,yz) that do not skew the box more than half
|
have tilt factors (xy,xz,yz) that do not skew the box more than half
|
||||||
|
|
|
@ -41,7 +41,7 @@ field.
|
||||||
NOTE: The newer {charmmfsw} style was released in March 2017. We
|
NOTE: The newer {charmmfsw} style was released in March 2017. We
|
||||||
recommend it be used instead of the older {charmm} style when running
|
recommend it be used instead of the older {charmm} style when running
|
||||||
a simulation with the CHARMM force field, either with long-range
|
a simulation with the CHARMM force field, either with long-range
|
||||||
Coulombics or a Coulomb cutoff, via the "pair_style
|
Coulombics or a Coulombic cutoff, via the "pair_style
|
||||||
lj/charmmfsw/coul/long"_pair_charmm.html and "pair_style
|
lj/charmmfsw/coul/long"_pair_charmm.html and "pair_style
|
||||||
lj/charmmfsw/coul/charmmfsh"_pair_charmm.html commands respectively.
|
lj/charmmfsw/coul/charmmfsh"_pair_charmm.html commands respectively.
|
||||||
Otherwise the older {charmm} style is fine to use. See the discussion
|
Otherwise the older {charmm} style is fine to use. See the discussion
|
||||||
|
@ -87,7 +87,7 @@ special_bonds 1-4 scaling factor to 0.0 (which is the
|
||||||
default). Otherwise 1-4 non-bonded interactions in dihedrals will be
|
default). Otherwise 1-4 non-bonded interactions in dihedrals will be
|
||||||
computed twice.
|
computed twice.
|
||||||
|
|
||||||
For simulations using the CHARMM force field with a Coulomb cutoff,
|
For simulations using the CHARMM force field with a Coulombic cutoff,
|
||||||
the difference between the {charmm} and {charmmfsw} styles is in the
|
the difference between the {charmm} and {charmmfsw} styles is in the
|
||||||
computation of the 1-4 non-bond interactions, though only if the
|
computation of the 1-4 non-bond interactions, though only if the
|
||||||
distance between the two atoms is within the switching region of the
|
distance between the two atoms is within the switching region of the
|
||||||
|
|
|
@ -17,7 +17,7 @@ group-ID = ID of the group of atoms to be imaged :l
|
||||||
h5md = style of dump command (other styles {atom} or {cfg} or {dcd} or {xtc} or {xyz} or {local} or {custom} are discussed on the "dump"_dump.html doc page) :l
|
h5md = style of dump command (other styles {atom} or {cfg} or {dcd} or {xtc} or {xyz} or {local} or {custom} are discussed on the "dump"_dump.html doc page) :l
|
||||||
N = dump every this many timesteps :l
|
N = dump every this many timesteps :l
|
||||||
file.h5 = name of file to write to :l
|
file.h5 = name of file to write to :l
|
||||||
args = list of data elements to dump, with their dump "subintervals"
|
args = list of data elements to dump, with their dump "sub-intervals"
|
||||||
position options
|
position options
|
||||||
image
|
image
|
||||||
velocity options
|
velocity options
|
||||||
|
@ -63,7 +63,7 @@ another particle group must specify {create_group yes}.
|
||||||
:link(h5md,http://nongnu.org/h5md/)
|
:link(h5md,http://nongnu.org/h5md/)
|
||||||
|
|
||||||
Each data element is written every N*N_element steps. For {image}, no
|
Each data element is written every N*N_element steps. For {image}, no
|
||||||
subinterval is needed as it must be present at the same interval as
|
sub-interval is needed as it must be present at the same interval as
|
||||||
{position}. {image} must be given after {position} in any case. The
|
{position}. {image} must be given after {position} in any case. The
|
||||||
box information (edges in each dimension) is stored at the same
|
box information (edges in each dimension) is stored at the same
|
||||||
interval than the {position} element, if present. Else it is stored
|
interval than the {position} element, if present. Else it is stored
|
||||||
|
@ -76,7 +76,7 @@ written to a dump file may be slightly outside the simulation box.
|
||||||
[Use from write_dump:]
|
[Use from write_dump:]
|
||||||
|
|
||||||
It is possible to use this dump style with the
|
It is possible to use this dump style with the
|
||||||
"write_dump"_write_dump.html command. In this case, the subintervals
|
"write_dump"_write_dump.html command. In this case, the sub-intervals
|
||||||
must not be set at all. The write_dump command can be used either to
|
must not be set at all. The write_dump command can be used either to
|
||||||
create a new file or to add current data to an existing dump file by
|
create a new file or to add current data to an existing dump file by
|
||||||
using the {file_from} keyword.
|
using the {file_from} keyword.
|
||||||
|
|
|
@ -541,10 +541,11 @@ a) Use the ImageMagick convert program. :ulb,l
|
||||||
% convert *.jpg foo.gif
|
% convert *.jpg foo.gif
|
||||||
% convert -loop 1 *.ppm foo.mpg :pre
|
% convert -loop 1 *.ppm foo.mpg :pre
|
||||||
|
|
||||||
Animated GIF files from ImageMagick are unoptimized. You can use a
|
Animated GIF files from ImageMagick are not optimized. You can use
|
||||||
program like gifsicle to optimize and massively shrink them.
|
a program like gifsicle to optimize and thus massively shrink them.
|
||||||
MPEG files created by ImageMagick are in MPEG-1 format with rather
|
MPEG files created by ImageMagick are in MPEG-1 format with a rather
|
||||||
inefficient compression and low quality.
|
inefficient compression and low quality compared to more modern
|
||||||
|
compression styles like MPEG-4, H.264, VP8, VP9, H.265 and so on.
|
||||||
|
|
||||||
b) Use QuickTime. :l
|
b) Use QuickTime. :l
|
||||||
|
|
||||||
|
@ -564,7 +565,7 @@ allows extremely flexible encoding and decoding of movies.
|
||||||
cat snap.*.jpg | ffmpeg -y -f image2pipe -c:v mjpeg -i - -b:v 2000k movie.m4v
|
cat snap.*.jpg | ffmpeg -y -f image2pipe -c:v mjpeg -i - -b:v 2000k movie.m4v
|
||||||
cat snap.*.ppm | ffmpeg -y -f image2pipe -c:v ppm -i - -b:v 2400k movie.avi :pre
|
cat snap.*.ppm | ffmpeg -y -f image2pipe -c:v ppm -i - -b:v 2400k movie.avi :pre
|
||||||
|
|
||||||
Frontends for FFmpeg exist for multiple platforms. For more
|
Front ends for FFmpeg exist for multiple platforms. For more
|
||||||
information see the "FFmpeg homepage"_http://www.ffmpeg.org/
|
information see the "FFmpeg homepage"_http://www.ffmpeg.org/
|
||||||
|
|
||||||
:ule
|
:ule
|
||||||
|
|
|
@ -201,7 +201,7 @@ atom type (1 to Ntype) in the simulation. The same element name can
|
||||||
be given to multiple atom types.
|
be given to multiple atom types.
|
||||||
|
|
||||||
In the case of {xyz} format dumps, there are no restrictions to what
|
In the case of {xyz} format dumps, there are no restrictions to what
|
||||||
label can be used as an element name. Any whitespace separated text
|
label can be used as an element name. Any white-space separated text
|
||||||
will be accepted.
|
will be accepted.
|
||||||
|
|
||||||
:link(atomeye,http://mt.seas.upenn.edu/Archive/Graphics/A)
|
:link(atomeye,http://mt.seas.upenn.edu/Archive/Graphics/A)
|
||||||
|
@ -667,7 +667,7 @@ command, when its atom diameter setting is {type}, to set the size
|
||||||
that atoms of each type will be drawn in the image. The specified
|
that atoms of each type will be drawn in the image. The specified
|
||||||
{type} should be an integer from 1 to Ntypes. As with the {acolor}
|
{type} should be an integer from 1 to Ntypes. As with the {acolor}
|
||||||
keyword, a wildcard asterisk can be used as part of the {type}
|
keyword, a wildcard asterisk can be used as part of the {type}
|
||||||
argument to specify a range of atomt types. The specified {diam} is
|
argument to specify a range of atom types. The specified {diam} is
|
||||||
the size in whatever distance "units"_units.html the input script is
|
the size in whatever distance "units"_units.html the input script is
|
||||||
using, e.g. Angstroms.
|
using, e.g. Angstroms.
|
||||||
|
|
||||||
|
|
|
@ -202,7 +202,7 @@ accelerated styles exist.
|
||||||
"dt/reset"_fix_dt_reset.html - reset the timestep based on velocity, forces
|
"dt/reset"_fix_dt_reset.html - reset the timestep based on velocity, forces
|
||||||
"edpd/source"_fix_dpd_source.html -
|
"edpd/source"_fix_dpd_source.html -
|
||||||
"efield"_fix_efield.html - impose electric field on system
|
"efield"_fix_efield.html - impose electric field on system
|
||||||
"ehex"_fix_ehex.html - ehanced heat exchange algorithm
|
"ehex"_fix_ehex.html - enhanced heat exchange algorithm
|
||||||
"enforce2d"_fix_enforce2d.html - zero out z-dimension velocity and force
|
"enforce2d"_fix_enforce2d.html - zero out z-dimension velocity and force
|
||||||
"eos/cv"_fix_eos_cv.html -
|
"eos/cv"_fix_eos_cv.html -
|
||||||
"eos/table"_fix_eos_table.html -
|
"eos/table"_fix_eos_table.html -
|
||||||
|
|
|
@ -28,7 +28,7 @@ keyword = {basis} or {size} or {freq} or {temp} or {random} or {units} :l
|
||||||
target = target temperature for the region between zhi-extent and zhi (temperature units)
|
target = target temperature for the region between zhi-extent and zhi (temperature units)
|
||||||
damp = damping parameter (time units)
|
damp = damping parameter (time units)
|
||||||
seed = random number seed for langevin kicks
|
seed = random number seed for langevin kicks
|
||||||
extent = extent of thermostated region (distance units)
|
extent = extent of thermostatted region (distance units)
|
||||||
{random} args = xmax ymax zmax seed
|
{random} args = xmax ymax zmax seed
|
||||||
{xmax}, {ymax}, {zmax} = maximum displacement in particular direction (distance units)
|
{xmax}, {ymax}, {zmax} = maximum displacement in particular direction (distance units)
|
||||||
{seed} = random number seed for random displacement
|
{seed} = random number seed for random displacement
|
||||||
|
@ -68,7 +68,7 @@ be added.
|
||||||
The {random} keyword will give the atoms random displacements around
|
The {random} keyword will give the atoms random displacements around
|
||||||
their lattice points to simulate some initial temperature.
|
their lattice points to simulate some initial temperature.
|
||||||
|
|
||||||
The {temp} keyword will cause a region to be thermostated with a
|
The {temp} keyword will cause a region to be thermostatted with a
|
||||||
Langevin thermostat on the zhi boundary. The size of the region is
|
Langevin thermostat on the zhi boundary. The size of the region is
|
||||||
measured from zhi and is set with the {extent} argument.
|
measured from zhi and is set with the {extent} argument.
|
||||||
|
|
||||||
|
|
|
@ -240,7 +240,7 @@ shake"_fix_shake.html or "fix rigid"_fix_rigid.html. This is because
|
||||||
those degrees of freedom (e.g. a constrained bond) could apply to sets
|
those degrees of freedom (e.g. a constrained bond) could apply to sets
|
||||||
of atoms that are both included and excluded from a specific chunk,
|
of atoms that are both included and excluded from a specific chunk,
|
||||||
and hence the concept is somewhat ill-defined. In some cases, you can
|
and hence the concept is somewhat ill-defined. In some cases, you can
|
||||||
use the {adof} and {cdof} keywords to adjust the calculated degress of
|
use the {adof} and {cdof} keywords to adjust the calculated degrees of
|
||||||
freedom appropriately, as explained below.
|
freedom appropriately, as explained below.
|
||||||
|
|
||||||
Also note that a bias can be subtracted from atom velocities before
|
Also note that a bias can be subtracted from atom velocities before
|
||||||
|
|
|
@ -133,7 +133,7 @@ fix 2 all ave/time 100 1 100 c_myRDF\[1\] c_myRDF\[2\] c_myRDF\[3\] file tmp2.rd
|
||||||
The {Nevery}, {Nrepeat}, and {Nfreq} arguments specify on what
|
The {Nevery}, {Nrepeat}, and {Nfreq} arguments specify on what
|
||||||
timesteps the input values will be used in order to contribute to the
|
timesteps the input values will be used in order to contribute to the
|
||||||
average. The final averaged quantities are generated on timesteps
|
average. The final averaged quantities are generated on timesteps
|
||||||
that are a mlutiple of {Nfreq}. The average is over {Nrepeat}
|
that are a multiple of {Nfreq}. The average is over {Nrepeat}
|
||||||
quantities, computed in the preceding portion of the simulation every
|
quantities, computed in the preceding portion of the simulation every
|
||||||
{Nevery} timesteps. {Nfreq} must be a multiple of {Nevery} and
|
{Nevery} timesteps. {Nfreq} must be a multiple of {Nevery} and
|
||||||
{Nevery} must be non-zero even if {Nrepeat} is 1. Also, the timesteps
|
{Nevery} must be non-zero even if {Nrepeat} is 1. Also, the timesteps
|
||||||
|
|
|
@ -57,7 +57,7 @@ This command adjusts the size and shape of processor sub-domains
|
||||||
within the simulation box, to attempt to balance the number of
|
within the simulation box, to attempt to balance the number of
|
||||||
particles and thus the computational cost (load) evenly across
|
particles and thus the computational cost (load) evenly across
|
||||||
processors. The load balancing is "dynamic" in the sense that
|
processors. The load balancing is "dynamic" in the sense that
|
||||||
rebalancing is performed periodically during the simulation. To
|
re-balancing is performed periodically during the simulation. To
|
||||||
perform "static" balancing, before or between runs, see the
|
perform "static" balancing, before or between runs, see the
|
||||||
"balance"_balance.html command.
|
"balance"_balance.html command.
|
||||||
|
|
||||||
|
@ -178,15 +178,15 @@ The {group-ID} is ignored. However the impact of balancing on
|
||||||
different groups of atoms can be affected by using the {group} weight
|
different groups of atoms can be affected by using the {group} weight
|
||||||
style as described below.
|
style as described below.
|
||||||
|
|
||||||
The {Nfreq} setting determines how often a rebalance is performed. If
|
The {Nfreq} setting determines how often a re-balance is performed. If
|
||||||
{Nfreq} > 0, then rebalancing will occur every {Nfreq} steps. Each
|
{Nfreq} > 0, then re-balancing will occur every {Nfreq} steps. Each
|
||||||
time a rebalance occurs, a reneighboring is triggered, so {Nfreq}
|
time a re-balance occurs, a reneighboring is triggered, so {Nfreq}
|
||||||
should not be too small. If {Nfreq} = 0, then rebalancing will be
|
should not be too small. If {Nfreq} = 0, then re-balancing will be
|
||||||
done every time reneighboring normally occurs, as determined by the
|
done every time reneighboring normally occurs, as determined by the
|
||||||
the "neighbor"_neighbor.html and "neigh_modify"_neigh_modify.html
|
the "neighbor"_neighbor.html and "neigh_modify"_neigh_modify.html
|
||||||
command settings.
|
command settings.
|
||||||
|
|
||||||
On rebalance steps, rebalancing will only be attempted if the current
|
On re-balance steps, re-balancing will only be attempted if the current
|
||||||
imbalance factor, as defined above, exceeds the {thresh} setting.
|
imbalance factor, as defined above, exceeds the {thresh} setting.
|
||||||
|
|
||||||
:line
|
:line
|
||||||
|
@ -208,7 +208,7 @@ to {Niter} times. After each dimension finishes, the imbalance factor
|
||||||
is re-computed, and the balancing operation halts if the {stopthresh}
|
is re-computed, and the balancing operation halts if the {stopthresh}
|
||||||
criterion is met.
|
criterion is met.
|
||||||
|
|
||||||
A rebalance operation in a single dimension is performed using a
|
A re-balance operation in a single dimension is performed using a
|
||||||
density-dependent recursive multisectioning algorithm, where the
|
density-dependent recursive multisectioning algorithm, where the
|
||||||
position of each cutting plane (line in 2d) in the dimension is
|
position of each cutting plane (line in 2d) in the dimension is
|
||||||
adjusted independently. This is similar to a recursive bisectioning
|
adjusted independently. This is similar to a recursive bisectioning
|
||||||
|
@ -226,19 +226,19 @@ the recursion progresses, the count of particles on either side of the
|
||||||
plane gets closer to the target value.
|
plane gets closer to the target value.
|
||||||
|
|
||||||
The density-dependent part of this algorithm is often an advantage
|
The density-dependent part of this algorithm is often an advantage
|
||||||
when you rebalance a system that is already nearly balanced. It
|
when you re-balance a system that is already nearly balanced. It
|
||||||
typically converges more quickly than the geometric bisectioning
|
typically converges more quickly than the geometric bisectioning
|
||||||
algorithm used by the "balance"_balance.html command. However, if can
|
algorithm used by the "balance"_balance.html command. However, if can
|
||||||
be a disadvantage if you attempt to rebalance a system that is far
|
be a disadvantage if you attempt to re-balance a system that is far
|
||||||
from balanced, and converge more slowly. In this case you probably
|
from balanced, and converge more slowly. In this case you probably
|
||||||
want to use the "balance"_balance.html command before starting a run,
|
want to use the "balance"_balance.html command before starting a run,
|
||||||
so that you begin the run with a balanced system.
|
so that you begin the run with a balanced system.
|
||||||
|
|
||||||
Once the rebalancing is complete and final processor sub-domains
|
Once the re-balancing is complete and final processor sub-domains
|
||||||
assigned, particles migrate to their new owning processor as part of
|
assigned, particles migrate to their new owning processor as part of
|
||||||
the normal reneighboring procedure.
|
the normal reneighboring procedure.
|
||||||
|
|
||||||
NOTE: At each rebalance operation, the bisectioning for each cutting
|
NOTE: At each re-balance operation, the bisectioning for each cutting
|
||||||
plane (line in 2d) typically starts with low and high bounds separated
|
plane (line in 2d) typically starts with low and high bounds separated
|
||||||
by the extent of a processor's sub-domain in one dimension. The size
|
by the extent of a processor's sub-domain in one dimension. The size
|
||||||
of this bracketing region shrinks based on the local density, as
|
of this bracketing region shrinks based on the local density, as
|
||||||
|
@ -248,7 +248,7 @@ typically be positioned to better than 1 part in 1000 accuracy
|
||||||
(relative to the perfect target position). For {Niter} = 20, it will
|
(relative to the perfect target position). For {Niter} = 20, it will
|
||||||
be accurate to better than 1 part in a million. Thus there is no need
|
be accurate to better than 1 part in a million. Thus there is no need
|
||||||
to set {Niter} to a large value. This is especially true if you are
|
to set {Niter} to a large value. This is especially true if you are
|
||||||
rebalancing often enough that each time you expect only an incremental
|
re-balancing often enough that each time you expect only an incremental
|
||||||
adjustment in the cutting planes is necessary. LAMMPS will check if
|
adjustment in the cutting planes is necessary. LAMMPS will check if
|
||||||
the threshold accuracy is reached (in a dimension) is less iterations
|
the threshold accuracy is reached (in a dimension) is less iterations
|
||||||
than {Niter} and exit early.
|
than {Niter} and exit early.
|
||||||
|
@ -283,7 +283,7 @@ in that sub-box.
|
||||||
:line
|
:line
|
||||||
|
|
||||||
The {out} keyword writes text to the specified {filename} with the
|
The {out} keyword writes text to the specified {filename} with the
|
||||||
results of each rebalancing operation. The file contains the bounds
|
results of each re-balancing operation. The file contains the bounds
|
||||||
of the sub-domain for each processor after the balancing operation
|
of the sub-domain for each processor after the balancing operation
|
||||||
completes. The format of the file is compatible with the
|
completes. The format of the file is compatible with the
|
||||||
"Pizza.py"_pizza {mdump} tool which has support for manipulating and
|
"Pizza.py"_pizza {mdump} tool which has support for manipulating and
|
||||||
|
@ -344,13 +344,13 @@ files"_restart.html. None of the "fix_modify"_fix_modify.html options
|
||||||
are relevant to this fix.
|
are relevant to this fix.
|
||||||
|
|
||||||
This fix computes a global scalar which is the imbalance factor
|
This fix computes a global scalar which is the imbalance factor
|
||||||
after the most recent rebalance and a global vector of length 3 with
|
after the most recent re-balance and a global vector of length 3 with
|
||||||
additional information about the most recent rebalancing. The 3
|
additional information about the most recent re-balancing. The 3
|
||||||
values in the vector are as follows:
|
values in the vector are as follows:
|
||||||
|
|
||||||
1 = max # of particles per processor
|
1 = max # of particles per processor
|
||||||
2 = total # iterations performed in last rebalance
|
2 = total # iterations performed in last re-balance
|
||||||
3 = imbalance factor right before the last rebalance was performed :ul
|
3 = imbalance factor right before the last re-balance was performed :ul
|
||||||
|
|
||||||
As explained above, the imbalance factor is the ratio of the maximum
|
As explained above, the imbalance factor is the ratio of the maximum
|
||||||
number of particles (or total weight) on any processor to the average
|
number of particles (or total weight) on any processor to the average
|
||||||
|
|
|
@ -91,7 +91,7 @@ package"_Build_package.html doc page for more info.
|
||||||
[Related:]
|
[Related:]
|
||||||
|
|
||||||
For more details about the pressure correction and the entire BOCS software
|
For more details about the pressure correction and the entire BOCS software
|
||||||
package, visit the "BOCS package on github"_bocsgithub and read the release
|
package, visit the "BOCS package on GitHub"_bocsgithub and read the release
|
||||||
paper by Dunn et. al. "(Dunn2)"_#bocs-Dunn2 .
|
paper by Dunn et. al. "(Dunn2)"_#bocs-Dunn2 .
|
||||||
|
|
||||||
|
|
||||||
|
|
|
@ -101,7 +101,7 @@ NOTE: Breaking a bond typically alters the energy of a system. You
|
||||||
should be careful not to choose bond breaking criteria that induce a
|
should be careful not to choose bond breaking criteria that induce a
|
||||||
dramatic change in energy. For example, if you define a very stiff
|
dramatic change in energy. For example, if you define a very stiff
|
||||||
harmonic bond and break it when 2 atoms are separated by a distance
|
harmonic bond and break it when 2 atoms are separated by a distance
|
||||||
far from the equilibribum bond length, then the 2 atoms will be
|
far from the equilibrium bond length, then the 2 atoms will be
|
||||||
dramatically released when the bond is broken. More generally, you
|
dramatically released when the bond is broken. More generally, you
|
||||||
may need to thermostat your system to compensate for energy changes
|
may need to thermostat your system to compensate for energy changes
|
||||||
resulting from broken bonds (and angles, dihedrals, impropers).
|
resulting from broken bonds (and angles, dihedrals, impropers).
|
||||||
|
|
|
@ -139,8 +139,8 @@ for "extra angle per atom", "extra dihedral per atom", and "extra
|
||||||
improper per atom" if angles, dihedrals, or impropers are being added
|
improper per atom" if angles, dihedrals, or impropers are being added
|
||||||
when bonds are created. See the "read_data"_read_data.html or
|
when bonds are created. See the "read_data"_read_data.html or
|
||||||
"create_box"_create_box.html command for more details. Note that a
|
"create_box"_create_box.html command for more details. Note that a
|
||||||
data file with no atoms can be used if you wish to add unbonded atoms
|
data file with no atoms can be used if you wish to add non-bonded
|
||||||
via the "create atoms"_create_atoms.html command, e.g. for a
|
atoms via the "create atoms"_create_atoms.html command, e.g. for a
|
||||||
percolation simulation.
|
percolation simulation.
|
||||||
|
|
||||||
NOTE: LAMMPS stores and maintains a data structure with a list of the
|
NOTE: LAMMPS stores and maintains a data structure with a list of the
|
||||||
|
@ -196,7 +196,7 @@ NOTE: Creating a bond typically alters the energy of a system. You
|
||||||
should be careful not to choose bond creation criteria that induce a
|
should be careful not to choose bond creation criteria that induce a
|
||||||
dramatic change in energy. For example, if you define a very stiff
|
dramatic change in energy. For example, if you define a very stiff
|
||||||
harmonic bond and create it when 2 atoms are separated by a distance
|
harmonic bond and create it when 2 atoms are separated by a distance
|
||||||
far from the equilibribum bond length, then the 2 atoms will oscillate
|
far from the equilibrium bond length, then the 2 atoms will oscillate
|
||||||
dramatically when the bond is formed. More generally, you may need to
|
dramatically when the bond is formed. More generally, you may need to
|
||||||
thermostat your system to compensate for energy changes resulting from
|
thermostat your system to compensate for energy changes resulting from
|
||||||
created bonds (and angles, dihedrals, impropers).
|
created bonds (and angles, dihedrals, impropers).
|
||||||
|
|
|
@ -79,7 +79,7 @@ probabilistic criteria to effect predetermined topology changes in
|
||||||
simulations using standard force fields.
|
simulations using standard force fields.
|
||||||
|
|
||||||
This fix was created to facilitate the dynamic creation of polymeric,
|
This fix was created to facilitate the dynamic creation of polymeric,
|
||||||
amorphous or highly-crosslinked systems. A suggested workflow for
|
amorphous or highly cross-linked systems. A suggested workflow for
|
||||||
using this fix is: 1) identify a reaction to be simulated 2) build a
|
using this fix is: 1) identify a reaction to be simulated 2) build a
|
||||||
molecule template of the reaction site before the reaction has
|
molecule template of the reaction site before the reaction has
|
||||||
occurred 3) build a molecule template of the reaction site after the
|
occurred 3) build a molecule template of the reaction site after the
|
||||||
|
|
|
@ -84,7 +84,7 @@ the molecule IDs for your polymer chains in a certain way, typically
|
||||||
in the data file, read by the "read_data"_read_data.html command.
|
in the data file, read by the "read_data"_read_data.html command.
|
||||||
Consider a system of 6-mer chains. You have 2 choices. If the
|
Consider a system of 6-mer chains. You have 2 choices. If the
|
||||||
molecule IDs for monomers on each chain are set to 1,2,3,4,5,6 then
|
molecule IDs for monomers on each chain are set to 1,2,3,4,5,6 then
|
||||||
swaps will conserve chain length. For a particular momoner there will
|
swaps will conserve chain length. For a particular monomer there will
|
||||||
be only one other monomer on another chain which is a potential swap
|
be only one other monomer on another chain which is a potential swap
|
||||||
partner. If the molecule IDs for monomers on each chain are set to
|
partner. If the molecule IDs for monomers on each chain are set to
|
||||||
1,2,3,3,2,1 then swaps will conserve chain length but swaps will be
|
1,2,3,3,2,1 then swaps will conserve chain length but swaps will be
|
||||||
|
|
|
@ -51,7 +51,7 @@ md"_server_md.html doc page.
|
||||||
Note that when using LAMMPS as an MD client, your LAMMPS input script
|
Note that when using LAMMPS as an MD client, your LAMMPS input script
|
||||||
should not normally contain force field commands, like a
|
should not normally contain force field commands, like a
|
||||||
"pair_style"_pair_style.html, "bond_style"_bond_style.html, or
|
"pair_style"_pair_style.html, "bond_style"_bond_style.html, or
|
||||||
"kspace_style"_kspace_style.html commmand. However it is possible for
|
"kspace_style"_kspace_style.html command. However it is possible for
|
||||||
a server code to only compute a portion of the full force-field, while
|
a server code to only compute a portion of the full force-field, while
|
||||||
LAMMPS computes the remaining part. Your LAMMPS script can also
|
LAMMPS computes the remaining part. Your LAMMPS script can also
|
||||||
specify boundary conditions or force constraints in the usual way,
|
specify boundary conditions or force constraints in the usual way,
|
||||||
|
|
|
@ -24,12 +24,12 @@ fix_modify myCMAP energy yes :pre
|
||||||
|
|
||||||
[Description:]
|
[Description:]
|
||||||
|
|
||||||
This command enables CMAP crossterms to be added to simulations which
|
This command enables CMAP cross-terms to be added to simulations which
|
||||||
use the CHARMM force field. These are relevant for any CHARMM model
|
use the CHARMM force field. These are relevant for any CHARMM model
|
||||||
of a peptide or protein sequences that is 3 or more amino-acid
|
of a peptide or protein sequences that is 3 or more amino-acid
|
||||||
residues long; see "(Buck)"_#Buck and "(Brooks)"_#Brooks2 for details,
|
residues long; see "(Buck)"_#Buck and "(Brooks)"_#Brooks2 for details,
|
||||||
including the analytic energy expressions for CMAP interactions. The
|
including the analytic energy expressions for CMAP interactions. The
|
||||||
CMAP crossterms add additional potential energy contributions to pairs
|
CMAP cross-terms add additional potential energy contributions to pairs
|
||||||
of overlapping phi-psi dihedrals of amino-acids, which are important
|
of overlapping phi-psi dihedrals of amino-acids, which are important
|
||||||
to properly represent their conformational behavior.
|
to properly represent their conformational behavior.
|
||||||
|
|
||||||
|
@ -49,7 +49,7 @@ in its header section:
|
||||||
|
|
||||||
N crossterms :pre
|
N crossterms :pre
|
||||||
|
|
||||||
where N is the number of CMAP crossterms. It should also have a section
|
where N is the number of CMAP cross-terms. It should also have a section
|
||||||
in the body of the data file like this with N lines:
|
in the body of the data file like this with N lines:
|
||||||
|
|
||||||
CMAP :pre
|
CMAP :pre
|
||||||
|
@ -69,7 +69,7 @@ sections match those specified in the read_data command following the
|
||||||
data file name; see the "read_data"_read_data.html doc page for
|
data file name; see the "read_data"_read_data.html doc page for
|
||||||
more details.
|
more details.
|
||||||
|
|
||||||
A data file containing CMAP crossterms can be generated from a PDB
|
A data file containing CMAP cross-terms can be generated from a PDB
|
||||||
file using the charmm2lammps.pl script in the tools/ch2lmp directory
|
file using the charmm2lammps.pl script in the tools/ch2lmp directory
|
||||||
of the LAMMPS distribution. The script must be invoked with the
|
of the LAMMPS distribution. The script must be invoked with the
|
||||||
optional "-cmap" flag to do this; see the tools/ch2lmp/README file for
|
optional "-cmap" flag to do this; see the tools/ch2lmp/README file for
|
||||||
|
@ -87,7 +87,7 @@ the note below about how to include the CMAP energy when performing an
|
||||||
|
|
||||||
[Restart, fix_modify, output, run start/stop, minimize info:]
|
[Restart, fix_modify, output, run start/stop, minimize info:]
|
||||||
|
|
||||||
This fix writes the list of CMAP crossterms to "binary restart
|
This fix writes the list of CMAP cross-terms to "binary restart
|
||||||
files"_restart.html. See the "read_restart"_read_restart.html command
|
files"_restart.html. See the "read_restart"_read_restart.html command
|
||||||
for info on how to re-specify a fix in an input script that reads a
|
for info on how to re-specify a fix in an input script that reads a
|
||||||
restart file, so that the operation of the fix continues in an
|
restart file, so that the operation of the fix continues in an
|
||||||
|
|
|
@ -81,7 +81,7 @@ the image flags to reconstruct the absolute atom positions.
|
||||||
Setting this to {no} will use the current local coordinates that are
|
Setting this to {no} will use the current local coordinates that are
|
||||||
wrapped back into the simulation cell at each re-neighboring instead.
|
wrapped back into the simulation cell at each re-neighboring instead.
|
||||||
|
|
||||||
The {tstat} keyword can be either NULL or the label of a thermostating
|
The {tstat} keyword can be either NULL or the label of a thermostatting
|
||||||
fix that thermostats all atoms in the fix colvars group. This will be
|
fix that thermostats all atoms in the fix colvars group. This will be
|
||||||
used to provide the colvars module with the current thermostat target
|
used to provide the colvars module with the current thermostat target
|
||||||
temperature.
|
temperature.
|
||||||
|
|
|
@ -255,7 +255,7 @@ temperature compute you are using.
|
||||||
|
|
||||||
This fix writes the state of the deposition to "binary restart
|
This fix writes the state of the deposition to "binary restart
|
||||||
files"_restart.html. This includes information about how many
|
files"_restart.html. This includes information about how many
|
||||||
particles have been depositied, the random number generator seed, the
|
particles have been deposited, the random number generator seed, the
|
||||||
next timestep for deposition, etc. See the
|
next timestep for deposition, etc. See the
|
||||||
"read_restart"_read_restart.html command for info on how to re-specify
|
"read_restart"_read_restart.html command for info on how to re-specify
|
||||||
a fix in an input script that reads a restart file, so that the
|
a fix in an input script that reads a restart file, so that the
|
||||||
|
|
|
@ -91,8 +91,8 @@ different temperatures, two Nose-Hoover thermostats must be defined,
|
||||||
acting on two distinct groups.
|
acting on two distinct groups.
|
||||||
|
|
||||||
NOTE: The {fix drude/transform/direct} command must appear before any
|
NOTE: The {fix drude/transform/direct} command must appear before any
|
||||||
Nose-Hoover thermostating fixes. The {fix drude/transform/inverse}
|
Nose-Hoover thermostatting fixes. The {fix drude/transform/inverse}
|
||||||
command must appear after any Nose-Hoover thermostating fixes.
|
command must appear after any Nose-Hoover thermostatting fixes.
|
||||||
|
|
||||||
Example:
|
Example:
|
||||||
|
|
||||||
|
@ -106,8 +106,8 @@ thermo_style custom step cpu etotal ke pe ebond ecoul elong press vol temp c_TDR
|
||||||
|
|
||||||
In this example, {gCORES} is the group of the atom cores and {gDRUDES}
|
In this example, {gCORES} is the group of the atom cores and {gDRUDES}
|
||||||
is the group of the Drude particles (electrons). The centers of mass
|
is the group of the Drude particles (electrons). The centers of mass
|
||||||
of the Drude oscillators will be thermostated at 300.0 and the
|
of the Drude oscillators will be thermostatted at 300.0 and the
|
||||||
internal degrees of freedom will be thermostated at 1.0. The
|
internal degrees of freedom will be thermostatted at 1.0. The
|
||||||
temperatures of cores and Drude particles, in center-of-mass and
|
temperatures of cores and Drude particles, in center-of-mass and
|
||||||
relative coordinates, are calculated using "compute
|
relative coordinates, are calculated using "compute
|
||||||
temp/drude"_compute_temp_drude.html
|
temp/drude"_compute_temp_drude.html
|
||||||
|
@ -130,8 +130,8 @@ fix fINVERSE all drude/transform/inverse :pre
|
||||||
|
|
||||||
In this example, {gCORES} is the group of the atom cores and {gDRUDES}
|
In this example, {gCORES} is the group of the atom cores and {gDRUDES}
|
||||||
is the group of the Drude particles. The centers of mass of the Drude
|
is the group of the Drude particles. The centers of mass of the Drude
|
||||||
oscillators will be thermostated at 298.0 and the internal degrees of
|
oscillators will be thermostatted at 298.0 and the internal degrees of
|
||||||
freedom will be thermostated at 5.0. The whole system will be
|
freedom will be thermostatted at 5.0. The whole system will be
|
||||||
barostatted at 1.0.
|
barostatted at 1.0.
|
||||||
|
|
||||||
In order to avoid the flying ice cube problem (irreversible transfer
|
In order to avoid the flying ice cube problem (irreversible transfer
|
||||||
|
|
|
@ -80,9 +80,9 @@ position to the respective reservoir. The quantity
|
||||||
\(F_\{\Gamma_\{k(\mathbf r_i)\}\}\) corresponds to the input parameter
|
\(F_\{\Gamma_\{k(\mathbf r_i)\}\}\) corresponds to the input parameter
|
||||||
{F}, which is the energy flux into the reservoir. Furthermore,
|
{F}, which is the energy flux into the reservoir. Furthermore,
|
||||||
\(K_\{\Gamma_\{k(\mathbf r_i)\}\}\) and \(v_\{\Gamma_\{k(\mathbf r_i)\}\}\)
|
\(K_\{\Gamma_\{k(\mathbf r_i)\}\}\) and \(v_\{\Gamma_\{k(\mathbf r_i)\}\}\)
|
||||||
denote the non-translational kinetic energy and the centre of mass
|
denote the non-translational kinetic energy and the center of mass
|
||||||
velocity of that reservoir. The thermostatting force does not affect
|
velocity of that reservoir. The thermostatting force does not affect
|
||||||
the centre of mass velocities of the individual reservoirs and the
|
the center of mass velocities of the individual reservoirs and the
|
||||||
entire simulation box. A derivation of the equations and details on
|
entire simulation box. A derivation of the equations and details on
|
||||||
the numerical implementation with velocity Verlet in LAMMPS can be
|
the numerical implementation with velocity Verlet in LAMMPS can be
|
||||||
found in reference "(Wirnsberger)"#_Wirnsberger.
|
found in reference "(Wirnsberger)"#_Wirnsberger.
|
||||||
|
@ -116,10 +116,10 @@ specified in the input script and the keyword {constrain} is set, the
|
||||||
bond distances will be corrected a second time at the end of the
|
bond distances will be corrected a second time at the end of the
|
||||||
integration step. It is recommended to specify the keyword {com} in
|
integration step. It is recommended to specify the keyword {com} in
|
||||||
addition to the keyword {constrain}. With this option all sites of a
|
addition to the keyword {constrain}. With this option all sites of a
|
||||||
constrained cluster are rescaled, if its centre of mass is located
|
constrained cluster are rescaled, if its center of mass is located
|
||||||
inside the region. Rescaling all sites of a cluster by the same factor
|
inside the region. Rescaling all sites of a cluster by the same factor
|
||||||
does not introduce any velocity components along fixed bonds. No
|
does not introduce any velocity components along fixed bonds. No
|
||||||
rescaling takes place if the centre of mass lies outside the region.
|
rescaling takes place if the center of mass lies outside the region.
|
||||||
|
|
||||||
NOTE: You can only use the keyword {com} along with {constrain}.
|
NOTE: You can only use the keyword {com} along with {constrain}.
|
||||||
|
|
||||||
|
|
|
@ -35,13 +35,13 @@ temperature.
|
||||||
|
|
||||||
The interpolation tables are created by fitting cubic splines to the
|
The interpolation tables are created by fitting cubic splines to the
|
||||||
file values and interpolating energy values at each of {N} internal
|
file values and interpolating energy values at each of {N} internal
|
||||||
temperatures, and vice-versa. During a simulation, these tables are
|
temperatures, and vice versa. During a simulation, these tables are
|
||||||
used to interpolate internal energy or temperature values as needed.
|
used to interpolate internal energy or temperature values as needed.
|
||||||
The interpolation is done with the {linear} style.
|
The interpolation is done with the {linear} style.
|
||||||
|
|
||||||
For the {linear} style, the internal temperature is used to find 2
|
For the {linear} style, the internal temperature is used to find 2
|
||||||
surrounding table values from which an internal energy is computed by
|
surrounding table values from which an internal energy is computed by
|
||||||
linear interpolation, and vice-versa.
|
linear interpolation, and vice versa.
|
||||||
|
|
||||||
The filename specifies a file containing tabulated internal
|
The filename specifies a file containing tabulated internal
|
||||||
temperature and internal energy values. The keyword specifies a
|
temperature and internal energy values. The keyword specifies a
|
||||||
|
|
|
@ -54,8 +54,8 @@ just the single atom is deleted.
|
||||||
As an example, if you wish to delete 10 water molecules every {N}
|
As an example, if you wish to delete 10 water molecules every {N}
|
||||||
steps, you should set {M} to 30. If only the water's oxygen atoms
|
steps, you should set {M} to 30. If only the water's oxygen atoms
|
||||||
were in the fix group, then two hydrogen atoms would be deleted when
|
were in the fix group, then two hydrogen atoms would be deleted when
|
||||||
an oxygen atom is selected for deletion, whether the hydrogens are
|
an oxygen atom is selected for deletion, whether the hydrogen atoms
|
||||||
inside the evaporation region or not.
|
are inside the evaporation region or not.
|
||||||
|
|
||||||
Note that neighbor lists are re-built on timesteps that atoms are
|
Note that neighbor lists are re-built on timesteps that atoms are
|
||||||
removed. Thus you should not remove atoms too frequently or you will
|
removed. Thus you should not remove atoms too frequently or you will
|
||||||
|
|
|
@ -53,7 +53,7 @@ particles as usual. Either constant volume or constant pressure
|
||||||
algorithms can be used.
|
algorithms can be used.
|
||||||
|
|
||||||
The fix enforces a generalized ensemble in a single replica
|
The fix enforces a generalized ensemble in a single replica
|
||||||
only. Typically, this ideaology is combined with replica exchange with
|
only. Typically, this ideology is combined with replica exchange with
|
||||||
replicas differing by {lambda} only for simplicity, but this is not
|
replicas differing by {lambda} only for simplicity, but this is not
|
||||||
required. A multi-replica simulation can be run within the LAMMPS
|
required. A multi-replica simulation can be run within the LAMMPS
|
||||||
environment using the "temper/grem"_temper_grem.html command. This
|
environment using the "temper/grem"_temper_grem.html command. This
|
||||||
|
|
|
@ -109,7 +109,7 @@ are relevant to this fix.
|
||||||
|
|
||||||
This fix computes a global scalar which can be accessed by various
|
This fix computes a global scalar which can be accessed by various
|
||||||
"output commands"_Howto_output.html. This scalar is the most recent
|
"output commands"_Howto_output.html. This scalar is the most recent
|
||||||
value by which velocites were scaled. The scalar value calculated by
|
value by which velocities were scaled. The scalar value calculated by
|
||||||
this fix is "intensive". If {eflux} is specified as an atom-style
|
this fix is "intensive". If {eflux} is specified as an atom-style
|
||||||
variable, this fix computes the average value by which the velocities
|
variable, this fix computes the average value by which the velocities
|
||||||
were scaled for all of the atoms that had their velocities scaled.
|
were scaled for all of the atoms that had their velocities scaled.
|
||||||
|
|
|
@ -205,12 +205,12 @@ the current timestep. The vector stores the following quantities:
|
||||||
7 = max drift distance of any atom during this run (distance units)
|
7 = max drift distance of any atom during this run (distance units)
|
||||||
8 = max bond length during this run (distance units) :ul
|
8 = max bond length during this run (distance units) :ul
|
||||||
|
|
||||||
9 = cummulative hyper time since fix was defined (time units)
|
9 = cumulative hyper time since fix was defined (time units)
|
||||||
10 = cummulative count of event timesteps since fix was defined
|
10 = cumulative count of event timesteps since fix was defined
|
||||||
11 = cummulative count of atoms in events since fix was defined :ul
|
11 = cumulative count of atoms in events since fix was defined :ul
|
||||||
|
|
||||||
The first 5 quantities are for the current timestep. Quantities 6-8
|
The first 5 quantities are for the current timestep. Quantities 6-8
|
||||||
are for the current hyper run. Quantities 9-11 are cummulative across
|
are for the current hyper run. Quantities 9-11 are cumulative across
|
||||||
multiple runs (since the fix was defined in the input script).
|
multiple runs (since the fix was defined in the input script).
|
||||||
|
|
||||||
For value 7, drift is the distance an atom moves between timesteps
|
For value 7, drift is the distance an atom moves between timesteps
|
||||||
|
@ -228,7 +228,7 @@ For value 11, each time the "hyper"_hyper.html command checks for an
|
||||||
event, it invokes a compute to flag zero or more atoms as
|
event, it invokes a compute to flag zero or more atoms as
|
||||||
participating in one or more events. E.g. atoms that have displaced
|
participating in one or more events. E.g. atoms that have displaced
|
||||||
more than some distance from the previous quench state. Value 11 is
|
more than some distance from the previous quench state. Value 11 is
|
||||||
the cummulative count of the number of atoms participating in any of
|
the cumulative count of the number of atoms participating in any of
|
||||||
the events that were found.
|
the events that were found.
|
||||||
|
|
||||||
The scalar and vector values calculated by this fix are all
|
The scalar and vector values calculated by this fix are all
|
||||||
|
|
|
@ -310,14 +310,14 @@ quantities:
|
||||||
18 = count of bias overlaps found during this run
|
18 = count of bias overlaps found during this run
|
||||||
19 = count of non-matching bias coefficients found during this run :ul
|
19 = count of non-matching bias coefficients found during this run :ul
|
||||||
|
|
||||||
20 = cummulative hyper time since fix created (time units)
|
20 = cumulative hyper time since fix created (time units)
|
||||||
21 = cummulative count of event timesteps since fix created
|
21 = cumulative count of event timesteps since fix created
|
||||||
22 = cummulative count of atoms in events since fix created
|
22 = cumulative count of atoms in events since fix created
|
||||||
23 = cummulative # of new bonds since fix created :ul
|
23 = cumulative # of new bonds since fix created :ul
|
||||||
|
|
||||||
The first quantities (1-5) are for the current timestep. Quantities
|
The first quantities (1-5) are for the current timestep. Quantities
|
||||||
6-19 are for the current hyper run. They are reset each time a new
|
6-19 are for the current hyper run. They are reset each time a new
|
||||||
hyper run is performed. Quantities 20-23 are cummulative across
|
hyper run is performed. Quantities 20-23 are cumulative across
|
||||||
multiple runs (since the fix was defined in the input script).
|
multiple runs (since the fix was defined in the input script).
|
||||||
|
|
||||||
For value 6, the numerator is a count of all biased bonds on every
|
For value 6, the numerator is a count of all biased bonds on every
|
||||||
|
@ -333,7 +333,7 @@ For values 13 and 14, the maxstrain of a ghost atom is the maxstrain
|
||||||
of any bond it is part of, and it is checked for ghost atoms within
|
of any bond it is part of, and it is checked for ghost atoms within
|
||||||
the bond neighbor cutoff.
|
the bond neighbor cutoff.
|
||||||
|
|
||||||
Values 15-19 are mostly useful for debugging and diagnositc purposes.
|
Values 15-19 are mostly useful for debugging and diagnostic purposes.
|
||||||
|
|
||||||
For values 15-17, it is possible that a ghost atom owned by another
|
For values 15-17, it is possible that a ghost atom owned by another
|
||||||
processor will move far enough (e.g. as part of an event-in-progress)
|
processor will move far enough (e.g. as part of an event-in-progress)
|
||||||
|
@ -367,7 +367,7 @@ For value 22, each time the "hyper"_hyper.html command checks for an
|
||||||
event, it invokes a compute to flag zero or more atoms as
|
event, it invokes a compute to flag zero or more atoms as
|
||||||
participating in one or more events. E.g. atoms that have displaced
|
participating in one or more events. E.g. atoms that have displaced
|
||||||
more than some distance from the previous quench state. Value 22 is
|
more than some distance from the previous quench state. Value 22 is
|
||||||
the cummulative count of the number of atoms participating in any of
|
the cumulative count of the number of atoms participating in any of
|
||||||
the events that were found.
|
the events that were found.
|
||||||
|
|
||||||
Value 23 tallies the number of new bonds created by the bond reset
|
Value 23 tallies the number of new bonds created by the bond reset
|
||||||
|
|
|
@ -41,7 +41,7 @@ it allows LAMMPS to connect an IMD client, for example the "VMD
|
||||||
visualization program"_VMD, so that it can monitor the progress of the
|
visualization program"_VMD, so that it can monitor the progress of the
|
||||||
simulation and interactively apply forces to selected atoms.
|
simulation and interactively apply forces to selected atoms.
|
||||||
|
|
||||||
If LAMMPS is compiled with the preprocessor flag -DLAMMPS_ASYNC_IMD
|
If LAMMPS is compiled with the pre-processor flag -DLAMMPS_ASYNC_IMD
|
||||||
then fix imd will use POSIX threads to spawn a IMD communication
|
then fix imd will use POSIX threads to spawn a IMD communication
|
||||||
thread on MPI rank 0 in order to offload data reading and writing
|
thread on MPI rank 0 in order to offload data reading and writing
|
||||||
from the main execution thread and potentially lower the inferred
|
from the main execution thread and potentially lower the inferred
|
||||||
|
|
|
@ -129,7 +129,7 @@ variable rate equal 1.0
|
||||||
variable r equal "v_r0 + step*dt*v_rate" :pre
|
variable r equal "v_r0 + step*dt*v_rate" :pre
|
||||||
|
|
||||||
If the {side} keyword is specified as {out}, which is the default,
|
If the {side} keyword is specified as {out}, which is the default,
|
||||||
then particles outside the indenter are pushded away from its outer
|
then particles outside the indenter are pushed away from its outer
|
||||||
surface, as described above. This only applies to spherical or
|
surface, as described above. This only applies to spherical or
|
||||||
cylindrical indenters. If the {side} keyword is specified as {in},
|
cylindrical indenters. If the {side} keyword is specified as {in},
|
||||||
the action of the indenter is reversed. Particles inside the indenter
|
the action of the indenter is reversed. Particles inside the indenter
|
||||||
|
|
|
@ -179,7 +179,7 @@ options.
|
||||||
For the {omega} keyword there is also a scale factor of 10.0/3.0 that
|
For the {omega} keyword there is also a scale factor of 10.0/3.0 that
|
||||||
is applied as a multiplier on the Ff (damping) term in the equation
|
is applied as a multiplier on the Ff (damping) term in the equation
|
||||||
above and of sqrt(10.0/3.0) as a multiplier on the Fr term. This does
|
above and of sqrt(10.0/3.0) as a multiplier on the Fr term. This does
|
||||||
not affect the thermostatting behaviour of the Langevin formalism but
|
not affect the thermostatting behavior of the Langevin formalism but
|
||||||
insures that the randomized rotational diffusivity of spherical
|
insures that the randomized rotational diffusivity of spherical
|
||||||
particles is correct.
|
particles is correct.
|
||||||
|
|
||||||
|
|
|
@ -78,22 +78,22 @@ transform:
|
||||||
\begin\{equation\} F = \frac M \{M'\}\, F' - f' \end\{equation\}
|
\begin\{equation\} F = \frac M \{M'\}\, F' - f' \end\{equation\}
|
||||||
\begin\{equation\} f = \frac m \{M'\}\, F' + f' \end\{equation\}
|
\begin\{equation\} f = \frac m \{M'\}\, F' + f' \end\{equation\}
|
||||||
|
|
||||||
This fix also thermostates non-polarizable atoms in the group at
|
This fix also thermostats non-polarizable atoms in the group at
|
||||||
temperature {Tcom}, as if they had a massless Drude partner. The
|
temperature {Tcom}, as if they had a massless Drude partner. The
|
||||||
Drude particles themselves need not be in the group. The center of
|
Drude particles themselves need not be in the group. The center of
|
||||||
mass and the dipole are thermostated iff the core atom is in the
|
mass and the dipole are thermostatted iff the core atom is in the
|
||||||
group.
|
group.
|
||||||
|
|
||||||
Note that the thermostat effect of this fix is applied to only the
|
Note that the thermostat effect of this fix is applied to only the
|
||||||
translational degrees of freedom of the particles, which is an
|
translational degrees of freedom of the particles, which is an
|
||||||
important consideration if finite-size particles, which have
|
important consideration if finite-size particles, which have
|
||||||
rotational degrees of freedom, are being thermostated. The
|
rotational degrees of freedom, are being thermostatted. The
|
||||||
translational degrees of freedom can also have a bias velocity removed
|
translational degrees of freedom can also have a bias velocity removed
|
||||||
from them before thermostating takes place; see the description below.
|
from them before thermostatting takes place; see the description below.
|
||||||
|
|
||||||
NOTE: Like the "fix langevin"_fix_langevin.html command, this fix does
|
NOTE: Like the "fix langevin"_fix_langevin.html command, this fix does
|
||||||
NOT perform time integration. It only modifies forces to effect
|
NOT perform time integration. It only modifies forces to effect
|
||||||
thermostating. Thus you must use a separate time integration fix, like
|
thermostatting. Thus you must use a separate time integration fix, like
|
||||||
"fix nve"_fix_nve.html or "fix nph"_fix_nh.html to actually update the
|
"fix nve"_fix_nve.html or "fix nph"_fix_nh.html to actually update the
|
||||||
velocities and positions of atoms using the modified forces.
|
velocities and positions of atoms using the modified forces.
|
||||||
Likewise, this fix should not normally be used on atoms that also have
|
Likewise, this fix should not normally be used on atoms that also have
|
||||||
|
@ -102,7 +102,7 @@ nvt"_fix_nh.html or "fix temp/rescale"_fix_temp_rescale.html commands.
|
||||||
|
|
||||||
See the "Howto thermostat"_Howto_thermostat.html doc page for a
|
See the "Howto thermostat"_Howto_thermostat.html doc page for a
|
||||||
discussion of different ways to compute temperature and perform
|
discussion of different ways to compute temperature and perform
|
||||||
thermostating.
|
thermostatting.
|
||||||
|
|
||||||
:line
|
:line
|
||||||
|
|
||||||
|
@ -126,7 +126,7 @@ comm_modify vel yes :pre
|
||||||
:line
|
:line
|
||||||
|
|
||||||
{Tcom} is the target temperature of the centers of mass, which would
|
{Tcom} is the target temperature of the centers of mass, which would
|
||||||
be used to thermostate the non-polarizable atoms. {Tdrude} is the
|
be used to thermostat the non-polarizable atoms. {Tdrude} is the
|
||||||
(normally low) target temperature of the core-Drude particle pairs
|
(normally low) target temperature of the core-Drude particle pairs
|
||||||
(dipoles). {Tcom} and {Tdrude} can be specified as an equal-style
|
(dipoles). {Tcom} and {Tdrude} can be specified as an equal-style
|
||||||
"variable"_variable.html. If the value is a variable, it should be
|
"variable"_variable.html. If the value is a variable, it should be
|
||||||
|
@ -139,7 +139,7 @@ functions, and include "thermo_style"_thermo_style.html command
|
||||||
keywords for the simulation box parameters and timestep and elapsed
|
keywords for the simulation box parameters and timestep and elapsed
|
||||||
time. Thus it is easy to specify a time-dependent temperature.
|
time. Thus it is easy to specify a time-dependent temperature.
|
||||||
|
|
||||||
Like other fixes that perform thermostating, this fix can be used with
|
Like other fixes that perform thermostatting, this fix can be used with
|
||||||
"compute commands"_compute.html that remove a "bias" from the atom
|
"compute commands"_compute.html that remove a "bias" from the atom
|
||||||
velocities. E.g. removing the center-of-mass velocity from a group of
|
velocities. E.g. removing the center-of-mass velocity from a group of
|
||||||
atoms. This is not done by default, but only if the
|
atoms. This is not done by default, but only if the
|
||||||
|
@ -147,11 +147,11 @@ atoms. This is not done by default, but only if the
|
||||||
compute to this fix that includes such a bias term. See the doc pages
|
compute to this fix that includes such a bias term. See the doc pages
|
||||||
for individual "compute commands"_compute.html to determine which ones
|
for individual "compute commands"_compute.html to determine which ones
|
||||||
include a bias. In this case, the thermostat works in the following
|
include a bias. In this case, the thermostat works in the following
|
||||||
manner: bias is removed from each atom, thermostating is performed on
|
manner: bias is removed from each atom, thermostatting is performed on
|
||||||
the remaining thermal degrees of freedom, and the bias is added back
|
the remaining thermal degrees of freedom, and the bias is added back
|
||||||
in. NOTE: this feature has not been tested.
|
in. NOTE: this feature has not been tested.
|
||||||
|
|
||||||
Note: The temperature thermostating the core-Drude particle pairs
|
Note: The temperature thermostatting the core-Drude particle pairs
|
||||||
should be chosen low enough, so as to mimic as closely as possible the
|
should be chosen low enough, so as to mimic as closely as possible the
|
||||||
self-consistent minimization. It must however be high enough, so that
|
self-consistent minimization. It must however be high enough, so that
|
||||||
the dipoles can follow the local electric field exerted by the
|
the dipoles can follow the local electric field exerted by the
|
||||||
|
@ -213,7 +213,7 @@ the system, but is a bit slower. :l
|
||||||
Use two different random seeds to avoid unphysical correlations. :l
|
Use two different random seeds to avoid unphysical correlations. :l
|
||||||
|
|
||||||
Temperature is controlled by the fix {langevin/drude}, so the
|
Temperature is controlled by the fix {langevin/drude}, so the
|
||||||
time-integration fixes do not thermostate. Don't forget to
|
time-integration fixes do not thermostat. Don't forget to
|
||||||
time-integrate both cores and Drude particles. :l
|
time-integrate both cores and Drude particles. :l
|
||||||
|
|
||||||
Pressure is time-integrated only once by using {nve} for Drude
|
Pressure is time-integrated only once by using {nve} for Drude
|
||||||
|
@ -223,11 +223,11 @@ for both. :l
|
||||||
The temperatures of cores and Drude particles are calculated by
|
The temperatures of cores and Drude particles are calculated by
|
||||||
"compute temp/drude"_compute_temp_drude.html :l
|
"compute temp/drude"_compute_temp_drude.html :l
|
||||||
|
|
||||||
Contrary to the alternative thermostating using Nose-Hoover thermostat
|
Contrary to the alternative thermostatting using Nose-Hoover thermostat
|
||||||
fix {npt} and "fix drude/transform"_fix_drude_transform.html, the
|
fix {npt} and "fix drude/transform"_fix_drude_transform.html, the
|
||||||
{fix_modify} command is not required here, because the fix {nph}
|
{fix_modify} command is not required here, because the fix {nph}
|
||||||
computes the global pressure even if its group is {ATOMS}. This is
|
computes the global pressure even if its group is {ATOMS}. This is
|
||||||
what we want. If we thermostated {ATOMS} using {npt}, the pressure
|
what we want. If we thermostatted {ATOMS} using {npt}, the pressure
|
||||||
should be the global one, but the temperature should be only that of
|
should be the global one, but the temperature should be only that of
|
||||||
the cores. That's why the command {fix_modify} should be called in
|
the cores. That's why the command {fix_modify} should be called in
|
||||||
that case. :l
|
that case. :l
|
||||||
|
@ -247,7 +247,7 @@ restarted simulation should produce the same behavior.
|
||||||
|
|
||||||
The "fix_modify"_fix_modify.html {temp} option is supported by this
|
The "fix_modify"_fix_modify.html {temp} option is supported by this
|
||||||
fix. You can use it to assign a temperature "compute"_compute.html
|
fix. You can use it to assign a temperature "compute"_compute.html
|
||||||
you have defined to this fix which will be used in its thermostating
|
you have defined to this fix which will be used in its thermostatting
|
||||||
procedure, as described above. For consistency, the group used by the
|
procedure, as described above. For consistency, the group used by the
|
||||||
compute should include the group of this fix and the Drude particles.
|
compute should include the group of this fix and the Drude particles.
|
||||||
|
|
||||||
|
|
|
@ -63,7 +63,7 @@ meso"_fix_meso.html command). It is up to you to decide whether periodic
|
||||||
boundaries are appropriate with the kind of particle motion you are
|
boundaries are appropriate with the kind of particle motion you are
|
||||||
prescribing with this fix.
|
prescribing with this fix.
|
||||||
|
|
||||||
NOTE: As dicsussed below, particles are moved relative to their initial
|
NOTE: As discussed below, particles are moved relative to their initial
|
||||||
position at the time the fix is specified. These initial coordinates
|
position at the time the fix is specified. These initial coordinates
|
||||||
are stored by the fix in "unwrapped" form, by using the image flags
|
are stored by the fix in "unwrapped" form, by using the image flags
|
||||||
associated with each particle. See the "dump custom"_dump.html command
|
associated with each particle. See the "dump custom"_dump.html command
|
||||||
|
|
Some files were not shown because too many files have changed in this diff Show More
Loading…
Reference in New Issue