From ef955ef513da714b5464e1b8ff35bcf1fdb6dc73 Mon Sep 17 00:00:00 2001 From: "Kurt A. O'Hearn" <ohearnku@cse.msu.edu> Date: Tue, 28 Jun 2016 23:30:42 -0400 Subject: [PATCH] Add manual source and build rules. --- .gitignore | 1 + Makefile.am | 4 +- configure.ac | 49 ++-- doc/Makefile.am | 16 ++ doc/manual.pdf | Bin 114680 -> 0 bytes doc/src/manual.tex | 651 +++++++++++++++++++++++++++++++++++++++++++++ 6 files changed, 704 insertions(+), 17 deletions(-) create mode 100644 doc/Makefile.am delete mode 100644 doc/manual.pdf create mode 100644 doc/src/manual.tex diff --git a/.gitignore b/.gitignore index 280cf9b1..02821017 100644 --- a/.gitignore +++ b/.gitignore @@ -56,3 +56,4 @@ stamp-h1 # General *.tar.gz +*.pdf diff --git a/Makefile.am b/Makefile.am index 42fe77e4..407d10df 100644 --- a/Makefile.am +++ b/Makefile.am @@ -15,6 +15,8 @@ if BUILD_MPI_GPU SUBDIRS += PG-PuReMD endif -EXTRA_DIST = doc/README.txt doc/manual.pdf +if BUILD_DOC +SUBDIRS += doc +endif dist-hook: rm -rf `find $(distdir) -name .git` diff --git a/configure.ac b/configure.ac index 6a04a17f..5b828f47 100644 --- a/configure.ac +++ b/configure.ac @@ -14,57 +14,65 @@ AC_CONFIG_MACRO_DIR([m4]) # Enable silent build rules by default. m4_ifdef([AM_SILENT_RULES], [AM_SILENT_RULES([yes])], [AC_SUBST([AM_DEFAULT_VERBOSITY],[1])]) +AC_DEFUN([AC_PROG_PDFLATEX], + [AC_ARG_VAR([PDFLATEX], [LaTeX PDF generation program])dnl + AC_CHECK_PROGS([PDFLATEX], [pdflatex]) + m4_ifval([$1],, + [if test -z "$PDFLATEX"; then + AC_MSG_WARN([pdflatex not found. Unable to build documentation. Continuing...]) + fi])]) + AC_ARG_ENABLE([serial], [AS_HELP_STRING([--enable-serial], [enable serial support @<:@default: no@:>@])], - [package_serial_enabled=${enableval}], [package_serial_enabled=no]) + [pack_serial_enabled=${enableval}], [pack_serial_enabled=no]) AC_ARG_ENABLE([openmp], [AS_HELP_STRING([--enable-openmp], [enable OpenMP support @<:@default: yes@:>@])], - [package_openmp_enabled=${enableval}], [package_openmp_enabled=yes]) + [pack_openmp_enabled=${enableval}], [pack_openmp_enabled=yes]) AC_ARG_ENABLE([mpi], [AS_HELP_STRING([--enable-mpi], [enable MPI support @<:@default: no@:>@])], - [package_mpi_enabled=${enableval}], [package_mpi_enabled=no]) + [pack_mpi_enabled=${enableval}], [pack_mpi_enabled=no]) AC_ARG_ENABLE([gpu], [AS_HELP_STRING([--enable-gpu], [enable CUDA (single GPU) support @<:@default: no@:>@])], - [package_gpu_enabled=${enableval}], [package_gpu_enabled=no]) + [pack_gpu_enabled=${enableval}], [pack_gpu_enabled=no]) AC_ARG_ENABLE([mpi-not-gpu], [AS_HELP_STRING([--enable-mpi-not-gpu], [enable MPI but not CUDA support @<:@default: no@:>@])], - [package_mpi_not_gpu_enabled=${enableval}], [package_mpi_not_gpu_enabled=no]) + [pack_mpi_not_gpu_enabled=${enableval}], [pack_mpi_not_gpu_enabled=no]) AC_ARG_ENABLE([mpi-gpu], [AS_HELP_STRING([--enable-mpi-gpu], [enable MPI+CUDA (multi GPU) support @<:@default: no@:>@])], - [package_mpi_gpu_enabled=${enableval}], [package_mpi_gpu_enabled=no]) + [pack_mpi_gpu_enabled=${enableval}], [pack_mpi_gpu_enabled=no]) -if test "x${package_serial_enabled}" = "xyes" || test "x${package_openmp_enabled}" = "xyes"; then +if test "x${pack_serial_enabled}" = "xyes" || test "x${pack_openmp_enabled}" = "xyes"; then AC_CONFIG_SUBDIRS([sPuReMD]) - if test "x${package_serial_enabled}" = "xyes" || test "x${package_openmp_enabled}" != "xyes"; then + if test "x${pack_serial_enabled}" = "xyes" || test "x${pack_openmp_enabled}" != "xyes"; then export BUILD_OPENMP="no" else export BUILD_OPENMP="yes" fi fi -AM_CONDITIONAL([BUILD_S_OMP], [test "x${package_serial_enabled}" = "xyes" || test "x${package_openmp_enabled}" = "xyes"]) -if test "x${package_mpi_enabled}" = "xyes"; then +AM_CONDITIONAL([BUILD_S_OMP], [test "x${pack_serial_enabled}" = "xyes" || test "x${pack_openmp_enabled}" = "xyes"]) +if test "x${pack_mpi_enabled}" = "xyes"; then AC_CONFIG_SUBDIRS([PuReMD]) fi -AM_CONDITIONAL([BUILD_MPI], [test "x${package_mpi_enabled}" = "xyes"]) -if test "x${package_gpu_enabled}" = "xyes"; then +AM_CONDITIONAL([BUILD_MPI], [test "x${pack_mpi_enabled}" = "xyes"]) +if test "x${pack_gpu_enabled}" = "xyes"; then AC_CONFIG_SUBDIRS([PuReMD-GPU]) fi -AM_CONDITIONAL([BUILD_GPU], [test "x${package_gpu_enabled}" = "xyes"]) -if test "x${package_mpi_not_gpu_enabled}" = "xyes" || test "x${package_mpi_gpu_enabled}" = "xyes"; then +AM_CONDITIONAL([BUILD_GPU], [test "x${pack_gpu_enabled}" = "xyes"]) +if test "x${pack_mpi_not_gpu_enabled}" = "xyes" || test "x${pack_mpi_gpu_enabled}" = "xyes"; then AC_CONFIG_SUBDIRS([PG-PuReMD]) - if test "x${package_mpi_not_gpu_enabled}" = "xyes" || test "x${package_mpi_gpu_enabled}" != "xyes"; then + if test "x${pack_mpi_not_gpu_enabled}" = "xyes" || test "x${pack_mpi_gpu_enabled}" != "xyes"; then export BUILD_GPU="no" else export BUILD_GPU="yes" fi fi -AM_CONDITIONAL([BUILD_MPI_GPU], [test "x${package_mpi_not_gpu_enabled}" = "xyes" || test "x${package_mpi_gpu_enabled}" = "xyes"]) +AM_CONDITIONAL([BUILD_MPI_GPU], [test "x${pack_mpi_not_gpu_enabled}" = "xyes" || test "x${pack_mpi_gpu_enabled}" = "xyes"]) # Provides debug compilation mode. AC_ARG_ENABLE([debug], @@ -127,6 +135,15 @@ then export BUILD_TIMING="yes" fi +AC_PROG_PDFLATEX +AM_CONDITIONAL([BUILD_DOC], [test "x${PDFLATEX}" != "x"]) + + AC_CONFIG_FILES([Makefile]) +if test "x${PDFLATEX}" != "x" +then + AC_CONFIG_FILES([doc/Makefile]) +fi + AC_OUTPUT diff --git a/doc/Makefile.am b/doc/Makefile.am new file mode 100644 index 00000000..7eedf6bb --- /dev/null +++ b/doc/Makefile.am @@ -0,0 +1,16 @@ +docs = README.txt + +AM_V_PDFLATEX = $(AM_V_PDFLATEX_@AM_V@) +AM_V_PDFLATEX_ = $(AM_V_PDFLATEX_@AM_DEFAULT_V@) +AM_V_PDFLATEX_0 = @echo " PDFLATEX" $@; + +if BUILD_DOC +doc_DATA = manual.pdf + +manual.pdf: src/manual.tex + $(AM_V_PDFLATEX)$(PDFLATEX) $< + +CLEANFILES = manual.pdf manual.log manual.out manual.aux +endif + +dist_doc_DATA = ${docs} diff --git a/doc/manual.pdf b/doc/manual.pdf deleted file mode 100644 index ccd26a86b2c5faa2036da965cba886223a25103c..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 114680 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100644 index 00000000..257aaee3 --- /dev/null +++ b/doc/src/manual.tex @@ -0,0 +1,651 @@ +%% +%% This is the PuReMD manual. +%% +\documentclass{article} + +\usepackage{hyperref} + + +\title{PuReMD Manual \\ + (Purdue Reactive Molecular Dynamics Program)} + +\author{Hasan Metin Aktulga} + +\begin{document} + +\maketitle + +This manual is for the two simulation programs which have +come to existence as a result of our ReaxFF realization efforts. +Our initial efforts have led to the SerialReax program, which is a +sequential implementation for ReaxFF. SerialReax has helped us in verifying +the accuracy of our implementation in C against the original ReaxFF code +which was developed in Fortran, such a task would be cumbersome in a parallel +context. It has also served as a test bed for quickly implementing new +algorithms and numerical techniques and benchmarking their effectiveness +before we incorporated them into the parallel version. + +PuReMD (Purdue Reactive Molecular Dynamics) program is based on the +sequential implemention, SerialReax, and highly efficient and scalable +parallelization techniques. It inherits the excellent +performance and small memory foot-print features of SerialReax and +extends these desirable capabilities to systems of sizes that are of +interest to computational scientists. + +For reasons described above, setting up a simulation and running it using +PuReMD or SerialReax is quite similar to each other. Therefore in this +manual, we take PuReMD as our basis and describe it first. In a following +section, we describe the extras that come with SerialReax which we hope +to incorporate into PuReMD in the near future. + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\section{Input Files} +\label{sec:puremd_inp} + +PuReMD expects 3 input files: a geometry file describing the system to be +simulated, a force field file containing ReaxFF parameters and a control +file to manage simulation variables. + +\subsection{Geometry File} +\label{sec:puremd_geo} + +Geometry file tells about the types and initial positions of the atoms +in the system. PuReMD supports geometry files in two formats: +the PDB format and our custom input format. It is also possible to +restart from an earlier simulation check-point using a restart file +(which can be either in ASCII or binary format as explained below). + +\subsubsection{PDB format} +\label{sec:puremd_pdb} + +For detailed and up-to-date information on the PDB format, please visit +\url{http://www.wwpdb.org/docs.html}. Input files of various other formats +can easily be converted to the pdb format using the freely available +OpenBabel software: (\url{http://openbabel.sourceforge.net/wiki/Main_Page}). + +In the geometry file, each atom is assigned a unique serial id to be +able to identify atoms easily during the simulation. PDB format limits the +number of digits in the atom serial field to only 5 digits, therefore the +maximum number of atoms that can be input using the PDB format is only +$100000$, way behind what is generally used for parallel MD simulations. + +\subsubsection{custom format} +\label{sec:puremd_custom} + +PuReMD features a very simple custom geometry format to alleviate the +maximum number of atoms limitation of the PDB format and to ease the task of +preparing a geometry file. The general layout of our custom GEO format is as +follows: The first line describes the simulation box and the second line +gives the total number of atoms in the system. These initial two lines need +to be followed by a single line for each atom describing it in detail. +Here is what a custom geo file looks like: +\begin{verbatim} +BOXGEO x_len y_len z_len alpha beta gamma +N +1 ele1 name1 x1 y1 z1 +2 ele2 name2 x2 y2 z2 +. +. +. +N eleN nameN xN yN zN +\end{verbatim} + +First three floating point numbers on the first line give the length of +the simulation box in x, y, z dimensions, the remaining ones are for the +angles between each box dimension. Currently, PuReMD works only with an +orthogonal box meaning all angles need to be $90.0$ degrees. + +There is no limit by the format on the number of atoms that can be input, +so N shown on the second line can be as large as allowed by the memory +limitations. Each atom line starting from line 3 and until line $N+2$ consists +of 6 fields: +\begin{itemize} + \item an integer denoting the atom's serial id + \item a string for the chemical symbol of the element + (2 characters max, case insensitive) + \item a string for the atom name (7 characters max) + \item 3 floating point numbers describing the position in cartesian + coordinates +\end{itemize} + + +\subsection{Force Field File} +\label{sec:puremd_ffield} + +Force field file contains the ReaxFF parameters to be used during +the simulation. Adri van Duin is the main developer and distributor +for Reax force fields, you can see his contact info at +\url{http://www.mne.psu.edu/vanduin/}. + +\subsection{Control File} +\label{sec:puremd_control} + +Parameters in the control file allow the user to tune various simulation +options. Parameter names are case-sensitive but their order is not important +(except that {\tt ensemble\_type} needs to precede both {\tt p\_mass} and +{\tt pressure}). Described below are the fields that you might use in a +control file. If a parameter is missing from the control file, its default +value (as given in each parameter's description below) will be assumed. +Each parameter must be specified in a single line, first token should be +the parameter and the second token should be an appropriate value. +Comments regarding a parameter can be included after the value field +on the same line. + +\begin{verbatim} + simulation_name test_puremd +\end{verbatim} +Output files produced by PuReMD will be in +{\tt simulation\_name.some\_extension} format. Output files will be +discussed in more detail in Section~\ref{sec:puremd_output}. Default value +is {\tt simulate}. + +\begin{verbatim} + ensemble_type 1 +\end{verbatim} +{\tt ensemble\_type} denotes the type of the ensemble to be produced by +PuReMD. Supported ensembles are as follows: +\begin{itemize} + \item 0: NVE + \item 1: bNVT: NVT with Berendsen thermostat + \item 2: nhNVT: NVT with Nose-Hoover thermostat (under testing) + \item 3: sNPT: semiisotropic NPT with Berendsen's coupling + \item 4: iNPT: isotropic NPT with Berendsen's coupling + \item 5: NPT: anisotropic NPT with Parrinello-Rehman coupling + (under development) +\end{itemize} +{\tt ensemble\_type} is NVE by default. + +\begin{verbatim} + nsteps 1000 + dt 0.25 +\end{verbatim} +{\tt nsteps} controls the total number of steps for the simulation and +{\tt dt} controls the length of each time step (measured in femtoseconds). +Number of steps is 0 by default and time step length is 0.25~fs. + +\begin{verbatim} + proc_by_dim 1 1 3 +\end{verbatim} +PuReMD uses the domain decomposition technique to distribute the load +among processors, it currently does not have dynamic load balancing. +{\tt proc\_by\_dim} denotes the desired decomposition of the simulation +box into subdomains (first integer is the number of equal-length +partitions in x dimension, second integer is for y dimension and +the last one is for z dimension). Each subdomain is subsequently assigned +to a single processor. PuReMD constructs a 3D torus based on the +{\tt proc\_by\_dim} parameter. The default is to use a single processor. +SerialReax does not accept the {\tt proc\_by\_dim} parameter. + +\begin{verbatim} + geo_format 0 +\end{verbatim} +{\tt geo\_format} parameter informs PuReMD about the format of the +geometry file to be read. Options are: +\begin{itemize} + \item 0: custom GEO format + \item 1: PDB format + \item 2: ASCII restart file + \item 3: binary restart file +\end{itemize} +PDB and custom formats were already discussed in Section~\ref{sec:puremd_geo}. +Another option is to resume from an older run by setting {\tt geo\_format} +to 2 (for ASCII restarts) or 3 (for binary restarts) and providing the name +of the restart file as an argument to PuReMD (instead of the GEO file name). +Then PuReMD will read the box geometry, positions and velocities for all +atoms in the system from the restart file and continue execution from thereon. +Default is the custom geometry format. + +\begin{verbatim} + restart_format 1 + restart_freq 0 +\end{verbatim} +PuReMD can output restart files in an ASCII format (when +{\tt restart\_format = 0}) or in a binary format (when {\tt restart\_format = 1}). +While ASCII restarts are good for portability, binary restart files are +much more compact and does not cause any loss of information due to +truncation of floating point numbers. Binary restart is the default. + +There will not be any restart files output unless {\tt restart\_freq} +parameter is set to a positive integer. A restart file is named as follows: +{\tt simulation\_name.resS} where {\tt S} denotes the step that the restart +file is written. + +\begin{verbatim} + tabulate_long_range 10000 +\end{verbatim} +When set to $m$ (must be a positive integer), {\tt tabulate\_long\_range} +option turns on the tabulation optimization for computing electrostatics and +van der Waals interactions. The range [0, cutoff] is sampled at $m$ equally +spaced points; energy and forces due to long range interactions between each +atom type in the system are computed at each of these sample points and +are stored in a table. Then for each interval, coefficients of a fitted +cubic spline interpolation function are computed. During the simulation +while computing the long range interactions between any two atoms, +the appropriate interpolation function is located and energy and forces +between the atom pair is approximated by means of cubic spline interpolation. +This method gives significant speed-up compared to computing everything from +scratch each time and with only 10000 sample points it is able to provide +results with an accuracy at machine precision level. Default is no tabulation. + +\begin{verbatim} + energy_update_freq 10 +\end{verbatim} +This option controls the frequency of writes into output files described +in detail in Section~\ref{sec:puremd_output} (except for the trajectory +and restart files which are controlled by other parameters explained +separately). The default value for this parameter is 0, meaning there will +not be any energies and performance logs output. + +\begin{verbatim} + remove_CoM_vel 500 +\end{verbatim} +Removal of translational and rotational velocities around the center of +mass needs to be done for NVT and NPT type ensembles to remove the +nonphysical effects of scaling velocities. In case of NVE, this is +unnecessary and is not done regardless of the value of {\tt remove\_CoM\_vel}. +The default is to remove translational and rotational velocities at +every 250 steps. + +\begin{verbatim} + nbrhood_cutoff 5.0 + thb_cutoff 0.001 + hbond_cutoff 7.50 +\end{verbatim} +These cutoff parameters are crucial for the correctness and efficiency +of PuReMD. Normally, bonded interactions are truncated after 4-5~\AA\ in +ReaxFF and this is controlled by the {\tt nbrhood\_cutoff} parameter +whose default value is 4~\AA. + +{\tt thb\_cutoff} sets the bond strength threshold for valence angle +interactions. Bonds which are weaker than {\tt thb\_cutoff} will not +be included in valence angle interactions. Default for {\tt thb\_cutoff} +is 0.001. + +{\tt hbond\_cutoff} controls the distance between the donor and acceptor +atoms in a hydrogen bond interaction. Its typical value is from 6\AA\ to +7.5~\AA. If {\tt hbond\_cutoff} is set to 0, hydrogen bond interactions +will be turned off completely (could be useful for improved +performance in simulations where it is known apriori that there are no +hydrogen bonding interactions). Default is to set {\tt hbond\_cutoff} to 0. + +\begin{verbatim} + reneighbor 10 + vlist_buffer 2 +\end{verbatim} +PuReMD features delayed neighbor generation by using Verlet lists. +{\tt reneighbor} controls the reneighboring frequency and {\tt vlist\_buffer} +controls the buffer space beyond the maximum ReaxFF interaction cutoff. +By default, {\tt vlist\_buffer} is set to 0 and reneighboring is done at +every step. + +\begin{verbatim} + q_err 1e-6 + qeq_freq 1 +\end{verbatim} +PuReMD uses a preconditioned conjugate gradients (PCG) solver with a +diagonal preconditioner for the QEq problem. {\tt q\_err} denotes the +stopping criteria for the PCG solver, the norm of the relative residual. +A lower threshold would yield more accurate equilibration of charges at +the expense of an increase in computation time. A threshold of $10^{-6}$ +should be good enough for most cases and this is the default value. + +{\tt qeq\_freq} can be used to perform charge equilibration at every +few steps instead of the default behaviour of performing it at every +step. Although doing QEq less frequently would save important +computational time, it is not recommended. Because this might cause wild +fluctuations in energies and forces. + +\begin{verbatim} + temp_init 0.0 + temp_final 300.0 + t_mass 0.1666 +\end{verbatim} +Temperature coupling parameters ({\tt temp\_final} and {\tt t\_mass}) are +effective in all types of ensembles except for NVE. Initial temperature +is controlled via the {\tt temp\_init} parameter including the NVE ensemble. +0~K is the default value for {\tt temp\_init} and 300~K is the default value +for {\tt temp\_final}. PuReMD features both Berendsen~\cite{ref:berendsen} +and Nose-Hoover~\cite{ref:klein} type thermostats as was mentioned while +explaining the {\tt ensemble\_type} parameter. +\emph{Important note: Nose-Hoover thermostat in PuReMD is still under testing.} + +{\tt t\_mass} is the thermal inertia given in femtoseconds. Suggested (and +the default) value of {\tt t\_mass} is 500.0, and 0.166 for the Berendsen +thermostat, and for the Nose-Hoover thermostat, respectively. + +\begin{verbatim} + pressure 0.000101 0.000101 0.000101 + p_mass 5000.0 5000.0 5000.0 +\end{verbatim} +Pressure coupling parameters are needed only when working with NPT-type +ensembles. Currently iNPT (isotropic NPT) and sNPT (semi-isotropic NPT) +are the available pressure coupling ensembles in PuReMD. Berendsen +thermostats and barostats are used in both cases~\cite{ref:berendsen}. +{\tt pressure} is the desired pressure of the system in GPa and {\tt p\_mass} +is the virial inertia in femtoseconds. Suggested (and the default) value of +{\tt p\_mass} is 5000.0 together with a {\tt t\_mass} of 500.0 as NPT methods +use Berendsen-type thermostats only. + +For the iNPT ensemble, {\tt pressure} parameter expects a single +floating number (in case there are more, they will simply be ignored) +to control pressure. For the sNPT ensemble, {\tt pressure} parameter +expects 3 floating point numbers to control pressure on each dimension. +Same things apply for {\tt p\_mass} as well. + +\begin{verbatim} + write_freq 100 + traj_method 1 +\end{verbatim} +Trajectory of the simulation will be output to the trajectory file +(which will automatically be named as {\tt simulation\_name.trj}) at +every {\tt write\_freq} steps. For making analysis easier, the trajectory +file is written as an ASCII file. By default, no trajectory file +is written. + +PuReMD can output trajectories either using simple MPI send/receives +(option 0 which is the default) or using MPI I/O calls (option 1) which +are part of the MPI-2 standard. The latter option is supposed to be more +efficient (not verified by tests though) but may not be available in some +MPI implementations. {\tt traj\_method} option is not applicable to +SerialReax simulations. + +\begin{verbatim} + traj_title TEST + atom_info 1 + atom_forces 1 + atom_velocities 1 + bond_info 0 + angle_info 0 +\end{verbatim} +Currently PuReMD only outputs trajectories in its custom trajectory +format. This custom format starts with a trajectory header detailing +the trajectory title and the values of control parameters used for +the simulation. A brief description of atoms follow the trajectory +header with atom serial ids and what element each atom is. + +Then at each {\tt write\_freq} steps (including step 0), a trajectory +frame is appended to the trajectory file. The frame header which gives +information about various potential energies, temperature, pressure and +box geometry is standard. However, the latter parts of the frame can be +customized using {\tt atom\_info}, {\tt atom\_forces}, {\tt atom\_velocities}, +{\tt bond\_info} and {\tt angle\_info} parameters which are already +self-explanatory. The ordering is atoms section, bonds section and angles +section assuming that they are all present. By default, all atom, bond and +angle information outputting is turned off. + +One nice property of the custom trajectory format is that each part of +the trajectory is prepended by a number that can be used to skip that part. +For example, the trajectory header is prepended by an integer giving the +number of characters to skip the control parameters section. The initial +atom descriptions is prepended by the number of characters to skip the +initial descriptions part and another one that tells the number of atom +description lines. Similar numbers are found at the start of each section +within a trajectory frame as well, making it easy to skip parts which are +not of interest to a particular trajectory analysis procedure. So the +general layout of our custom trajectory format is as follows (assuming +all trajectory options are turned on): +\begin{verbatim} +CHARS_TO_SKIP_SECTION +trajectory header +CHARS_TO_SKIP_ATOM_DESCS NUM_LINES +atom descriptions +CHARS_TO_SKIP_FRAME_HEADER +frame1 header +CHARS_TO_SKIP_ATOM_LINES NUM_ATOM_LINES +frame1 atom info +CHARS_TO_SKIP_BOND_LINES NUM_BOND_LINES +frame1 bond info +CHARS_TO_SKIP_ANGLE_LINES NUM_ANGLE_LINES +frame1 angle info +. +. +. +CHARS_TO_SKIP_FRAME_HEADER +frameN header +CHARS_TO_SKIP_ATOM_LINES NUM_ATOM_LINES +frameN atom info +CHARS_TO_SKIP_BOND_LINES NUM_BOND_LINES +frameN bond info +CHARS_TO_SKIP_ANGLE_LINES NUM_ANGLE_LINES +frameN angle info +\end{verbatim} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\section{SerialReax Extras} +\label{sec:serialreax_extras} + +In this section, we explain the parameters found in SerialReax but not in +PuReMD. Our work towards adding the same functionalities into PuReMD is +underway. + +In addition to the PCG solver, SerialReax features a preconditioned GMRES +(PGMRES) solver and an incomplete LU factorization (ILU) based +preconditioning scheme. An ILU factorization essentially does the +same thing as an LU factorization but small terms in the matrix are dropped +to expedite the factorization and to prevent a huge number of fill-ins in the +factor matrices. Following are the extra control parameters found in +SerialReax regarding the QEq solver: +\begin{verbatim} + ilu_refactor 100 + ilu_droptol 0.01 +\end{verbatim} +{\tt ilu\_droptol} sets the threshold for dropping small terms in the +resulting ILU factors. Suggested (and the default) value for +{\tt ilu\_droptol} is $10^{-2}$. Despite the drop rules, ILU factorization +is still a costly operation. So a user can choose to perform it at +every {\tt ilu\_refactor} steps. The fact that atoms move very slowly in an +MD simulation allows the use of same ILU factors as preconditioners in the +subsequent steps with little performance loss. For liquids, this frequency +can be on the order of 100-200 steps, for solids it can go up to thousands +of steps depending on how fast atoms are moving. The default for +{\tt ilu\_refactor} is 100. + +\begin{verbatim} + t_mode 0 + t_rate -100.0 + t_freq 2.0 +\end{verbatim} +These options are specifically for being able to change the temperature of +the system during a simulation. {\tt t\_mode} of 1 gives a step-wise +control over temperature, \emph{i.e.} the system maintains its temperature +for a simulation time of {\tt t\_freq} picoseconds. After that, the +target temperature is increased/decreased by {\tt t\_rate}~K and the +thermostat lets the system converge to its new target temperature. + +On the other hand, {\tt t\_mode} of 2 increases/decreases the target +temperature at each time-step by an amount which corresponds to +{\tt t\_rate / t\_freq}~K/ps. The overall effect of such a regime is a +constant slope (instead of the step pattern with a {\tt t\_mode} of 1) +in the target temperature--simulation time graph. + +\begin{verbatim} + molec_anal 1 + freq_molec_anal 1 + bond_graph_cutoff 0.3 + ignore 2 0 3 +\end{verbatim} +Since ReaxFF is a reactive force field, during the simulation molecules +present in the system will change. These changes can be traced by turning +the {\tt molec\_anal} option on by setting it to a non-zero integer. +Molecules are determined based on the {\tt bond\_graph\_cutoff} parameter: +bond orders less than this threshold are not counted as a physical +bond and do not contribute to molecular structures, all others do. +{\tt ignore} allows one to ignore the bondings of specific atom types. +The first number after {\tt ignore} denotes how many atom types will be +listed and the following numbers (which correspond to the order of +elements in the force field file) denote the atom types to be ignored +in molecular analysis. + + +%\begin{verbatim} +% dipole_anal 1 ! 1: calc electric dipole moment +% freq_dipole_anal 1 ! electric dipole calc freq +%\end{verbatim} +%Currently electric dipole moment analysis is available for water molecules +%only but it can be extended to other molecule types upon request. + + +%\begin{verbatim} +% diffusion_coef 1 ! 1: calc diffusion coef +% freq_diffusion_coef 1 ! diffusion coef calc freq +% restrict_type 2 ! -1: all, >=0: only this type +%\end{verbatim} +%Our program allows you to compute the diffusion coefficient of +%the system, too. It can be restricted to certain types of atoms +%if desired. + +%\begin{verbatim} +% reposition_atoms 0 ! 1: CoM-centered, 2: CoM-origin +%\end{verbatim} +%This option lets you position the atoms based on your choice. +%Option $0$ will simply fit the atoms into the periodic box. +%Option $1$ will translate the atoms such that the center of mass +%will be at the center of the box, +%whereas option $2$ positions the center of mass to the origin. +%Options $1$ and $2$ may need further testing, so it is safer to +%use option $0$ for now. + +%\begin{verbatim} +% restrict_bonds 0 ! turns reactions on and off +%\end{verbatim} +%When set to $m$ (must be a positive integer), this option enforces +%bonds given in CONECT lines of geometry file for the first $m$ +%steps of the simulation. +%This is done by including only the atoms given on the CONECT lines +%among the near neighbors of an atom. +%Turning this option would probably produce nonphysical trajectories +%but may be useful for energy minimization purposes. + +% \begin{verbatim} +% periodic_boundaries 1 ! 1: periodic boundaries on +% periodic_images 3 3 3 ! no of images in each direction +% \end{verbatim} +% Above parameters are concerned with the boundary conditions of the +% system. +% Currently only periodic boundaries are supported but non-periodic boundaries +% effect can be accomplished by making the simulation box big enough. +% Note that adding an empty space of \emph{r\_cut} \AA (discussed below) in +% \emph{x,y,z} dimensions will be enough for a completely non-periodic +% simulation box. +% Or if desired, any combination of dimensions might be made non-periodic +% by adding this empty space to them and letting others end where the system +% ends. +% Since currently we are implementing shielded electrostatic interactions, +% \emph{periodic\_images} is not effective yet. It will be required when +% electrostatic interactions across periodic images are implemented. +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\section{Compilation and Execution} +\label{sec:puremd_execute} + +PuReMD is distributed in the {\tt tar.gz} compression format which can +be extracted under a Unix system with the following command: +\begin{verbatim} + gtar xvzf PuReMD.tar.gz +\end{verbatim} + +This results in the creation of a new directory, named {\tt PuReMD}, will appear in the working +directory. It contains the source code directory ({\tt src}) +along with a directory for sample systems ({\tt examples}). + +PuReMD can be compiled by switching to the {\tt src} directory and +running {\tt make}. The executable, {\tt puremd}, will be created inside +the source directory. The Makefile that comes in the distribution assumes +OpenMPI as the default MPI implementation and {\tt mpicc} as the default +MPI compiler. In case you have a different MPI implementation, +please set your MPI compiler in the Makefile appropriately. + +PuReMD requires 3 input files as mentioned in section~\ref{sec:puremd_inp}. +For example, the command to run {\tt puremd} with OpenMPI is as follows: +\begin{verbatim} + mpirun -np #p -machinefile m.txt puremd geo ffield control +\end{verbatim} + +SerialReax comes in a similar distribution format and Makefile, +so instructions for compiling and running PuReMD is applicable for +SerialReax as well. +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\section{Output} +\label{sec:puremd_output} + +PuReMD writes its output files into the directory where it is run. +There are a number of output files all of which have the +{\tt simulation\_name} as the first part of their names followed +by its unique extension: + +\begin{itemize} + \item{\textbf{.out}} contains a summary of the simulation progress. + Its format is: + \begin{verbatim} + Step Total Energy Potential Kinetic + T (in K) Volume(in A^3) P(in GP) + \end{verbatim} + +\item{\textbf{.pot}} contains detailed information regarding various types of + energies that comprise the total potential energy: + \begin{verbatim} + Step Bonds OverCoor+UnderCoor LonePair + Angle+Penalty 3-body Coalition Hydrogen Bonds + Torsion 4-body Conjugation + vander Waals Coulomb Polarization + \end{verbatim} + +\item{\textbf{.log}} is intended for performance tracking purposes. + It displays the total time per step and what parts of code take + up how much time to compute. + + \item{\textbf{.prs}} is output only when pressure coupling is on. + It displays detailed information regarding the pressure and + box dimensions as simulation progresses. + + \item{\textbf{.trj}} is the trajectory file. Atom positions are written + into this file at every {\tt write\_freq} steps using the desired format + as explained before. Each frame is concatenated one below the other. + + %\item{\textbf{.dpl}} is for dipole moment analysis: + %\begin{verbatim} + %Step Molecule Count Avg Dipole Moment + %\end{verbatim} + % + %\item{\textbf{.drft}} is for diffusion coefficient analysis: + %\begin{verbatim} + %Step Type Count Avg Squared Displacement + %\end{verbatim} +\end{itemize} + +Apart from these, there might be some text printed to \emph{stderr} +for debugging purposes. If you encounter some problems with the code +(like a segmentation fault or unexpected termination of the code), +please contact \href{mailto:haktulga@cs.purdue.edu}{haktulga@cs.purdue.edu} with the error message +printed to \emph{stderr} and your input files. + +In addition to the output files above, SerialReax can output another +file (with extension \textbf{.mol}) which contains the fragmentation +analysis output. +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{thebibliography}{99} + \bibitem{ref:klein} + Glenn J. Martyna, Douglas J. Tobias, and Michael L. Klein. + ``Constant pressure molecular dynamics algorithms.'' + The Journal of Chemical Physics 101, 4177 (1994). + + \bibitem{ref:berendsen} + H. J. C. Berendsen, J. P. M. Postma, W. F. van Gunsteren, A. DiNola, and + J. R. Haak. + ``Molecular dynamics with coupling to an external bath.'' + The Journal of Chemical Physics 81, 3684-3690 (1984). + +\end{thebibliography} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + +\end{document} -- GitLab