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What is OpenMD?

OpenMD is an open source molecular dynamics engine which is capable of
efficiently simulating liquids, proteins, nanoparticles, interfaces,
and other complex systems using atom types with orientational degrees
of freedom (e.g. "sticky" atoms, point dipoles, and coarse-grained
assemblies). Proteins, zeolites, lipids, transition metals (bulk, flat
interfaces, and nanoparticles) have all been simulated using force
fields included with the code. OpenMD works on parallel computers
using the Message Passing Interface (MPI), and comes with a number of
analysis and utility programs that are easy to use and modify. An
OpenMD simulation is specified using a very simple meta-data language
that is easy to learn.

Simulations are started in OpenMD using a single Molecular Dynamics (.md)
file.   These files must start with the <OpenMD> tag and must 
have two sections:

  1) a C-based <MetaData> section, and 

  2) a <Snapshot> block for initial coordinate and velocity information.

Detailed descriptions of the structures of these files are 
available in the "doc" directory.  Sample simulations are 
available in the "samples" directory. 

What you need to compile and use OpenMD:

 1) Good C, C++ and Fortran95 compilers.  We've built and tested OpenMD
    on the following architecture & compiler combinations:

    Architecture                CC     CXX     F90     Notes
    -------------------------   ----   -----   -----   ----------------------
    ix86-pc-linux-gnu           icc    icpc    ifort    (Intel v. 10)
    i686-apple-darwin10.0.0     gcc    g++     gfortran (GNU v.4.3)
    i686-apple-darwin10.0.0     icc    icpc    ifort    (Intel v. 11)
    x86_64-unknown-linux-gnu    gcc    g++     pathf95  (Pathscale 3.2)

    OpenMD uses features of the Fortran 95 language. The fortran
    portions of our code will not compile if your compiler does not
    support these particular features. Some (but not all) Fortran 90
    compilers do support these features.

    Compilers that are known to fail on OpenMD: g77, older versions of
    gfortran, older Portland Group compilers (pgf77, pgf90).

    Compilers that are known to work on OpenMD: Intel's ifort,
    Pathscale's pathf95, IBM's xlf95, Portland-F┬ pgf95 (version 6 or-A
    higher), Sun's f95. There may be others that work also.

 2) GNU make (also known as gmake).  Regular make won't work.  
    Really.  We've tried.  Don't bother with regular make.  
    Seriously.  You need GNU make.  Did we mention that you 
    need GNU make?

 3) Perl.  Compilation dependencies in Fortran95 are somewhat
    complicated, so the build process uses a perl script called
    filepp to do this job.  You need perl for filepp, so you
    need perl to build OpenMD.

 4) MPI-2 is optional for the single processor version of OpenMD, but
    is required if you want OpenMD to run in parallel. We like
    OpenMPI. Other implementations of MPI-2 might work, but we haven-F┤-A
    tried.   You can get Open MPI here: http://www.open-mpi.org/

INSTRUCTIONS

 1) Get, build, and test the required pieces above.
 2) ./configure  
 3) make
 4) make install

That's it.
1	What is OpenMD?
2
3	OpenMD is an open source molecular dynamics engine which is capable of
4	efficiently simulating liquids, proteins, nanoparticles, interfaces,
5	and other complex systems using atom types with orientational degrees
6	of freedom (e.g. "sticky" atoms, point dipoles, and coarse-grained
7	assemblies). Proteins, zeolites, lipids, transition metals (bulk, flat
8	interfaces, and nanoparticles) have all been simulated using force
9	fields included with the code. OpenMD works on parallel computers
10	using the Message Passing Interface (MPI), and comes with a number of
11	analysis and utility programs that are easy to use and modify. An
12	OpenMD simulation is specified using a very simple meta-data language
13	that is easy to learn.
14
15	Simulations are started in OpenMD using a single Molecular Dynamics (.md)
16	file. These files must start with the <OpenMD> tag and must
17	have two sections:
18
19	1) a C-based <MetaData> section, and
20
21	2) a <Snapshot> block for initial coordinate and velocity information.
22
23	Detailed descriptions of the structures of these files are
24	available in the "doc" directory. Sample simulations are
25	available in the "samples" directory.
26
27	What you need to compile and use OpenMD:
28
29	1) Good C, C++ and Fortran95 compilers. We've built and tested OpenMD
30	on the following architecture & compiler combinations:
31
32	Architecture CC CXX F90 Notes
33	------------------------- ---- ----- ----- ----------------------
34	ix86-pc-linux-gnu icc icpc ifort (Intel v. 10)
35	i686-apple-darwin10.0.0 gcc g++ gfortran (GNU v.4.3)
36	i686-apple-darwin10.0.0 icc icpc ifort (Intel v. 11)
37	x86_64-unknown-linux-gnu gcc g++ pathf95 (Pathscale 3.2)
38
39	OpenMD uses features of the Fortran 95 language. The fortran
40	portions of our code will not compile if your compiler does not
41	support these particular features. Some (but not all) Fortran 90
42	compilers do support these features.
43
44	Compilers that are known to fail on OpenMD: g77, older versions of
45	gfortran, older Portland Group compilers (pgf77, pgf90).
46
47	Compilers that are known to work on OpenMD: Intel's ifort,
48	Pathscale's pathf95, IBM's xlf95, Portland-F┬ pgf95 (version 6 or-A
49	higher), Sun's f95. There may be others that work also.
50
51	2) GNU make (also known as gmake). Regular make won't work.
52	Really. We've tried. Don't bother with regular make.
53	Seriously. You need GNU make. Did we mention that you
54	need GNU make?
55
56	3) Perl. Compilation dependencies in Fortran95 are somewhat
57	complicated, so the build process uses a perl script called
58	filepp to do this job. You need perl for filepp, so you
59	need perl to build OpenMD.
60
61	4) MPI-2 is optional for the single processor version of OpenMD, but
62	is required if you want OpenMD to run in parallel. We like
63	OpenMPI. Other implementations of MPI-2 might work, but we haven-F┤-A
64	tried. You can get Open MPI here: http://www.open-mpi.org/
65
66	INSTRUCTIONS
67
68	1) Get, build, and test the required pieces above.
69	2) ./configure
70	3) make
71	4) make install
72
73	That's it.