preflx_list (c46b2)

LIST OF ALL COMPILE (##) KEYWORDS IN CHARMM

By employing appropriate preprocessor keys, one can generate a
variant of CHARMM. This document list the preprocessor keywords used
in the CHARMM source code. This list is still under construction and
requires developers to update upon modifying and indroducing codes.

In the listing, note the following description keys.
- member: keyword grouping
- required: list of keywords required for this keyword to
be used properly.
- conflicting: list of keywords/groups that cannot be used
with this keyword.
- availability: If/How this keyword is generated by install.com
- note: Any additional information about usage


* Include | Include File Directory
* Platform | Machine Type
* OS | Operating System
* Size | Size Directive
* Archi | Machine Architecture
* Parallel | Parallel CHARMM descriptors
* Feature | Feature Directives
* Graphics | Graphics Directives
* Unnorm | Keywords not for normal use
* NOINC | Major Blocks that can be Removed
* Control | Control Directives
* Unknown | Undocumented keywords (must done soon)

Top
[1] Include File Directory

FCMDIR=directory_name ! point to a particular directory
FCMDIR=CURRENT ! use what is specified in the include line.
FCMDIR=LOCAL ! use the local directory.


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[2] Machine Type (choose exactly one)

ALLIANT = Alliant
member: machine-types, machines
required: ????
conflicting: machines
availability: none

ALPHA = DEC alpha workstation
member: machine-types, machines
required: ????
conflicting: machines
availability: ALPHA, ALPHAMP

ALTIX = SGI Altix
member: machine-types, machines
required: ????
conflicting: machines
availability: altix, ALTIX

APOLLO = HP-Apollo, both AEGIS and UNIX
member: machine-types, machines
required: ????
conflicting: machines
availability: none

ARDENT = Stardent, Titan series
member: machine-types, machines
required: ????
conflicting: machines
availability: STARDENT

CONVEX = Convex Computer
member: machine-types, machines
required: ????
conflicting: machines
availability: CONVEX

CRAY = Cray Research Inc.
member: machine-types, machines
required: ????
conflicting: machines
availability: CRAY

DEC = DEC ULTRIX
member: machine-types, machines
required: ????
conflicting: machines
availability: DEC

HAL = Sun computer port - special
member: machine-types, machines
required: ????
conflicting: machines
availability: HAL

GNU = intel-type machines using pg, g77, absoft, intel compilers
or any machine using gnu compiler
member: machine-types, machines
required: ????
conflicting: machines
availability: GNU

GWS = Sun Global Works System
member: machine-types, machines
required: ????
conflicting: machines
availability: GWS

HPUX = Hewlett-Packard series 700.
member: machine-types, machines
required: ????
conflicting: machines
availability: CSPP, HPUX


HPITANIUM = HP Itanium
member: machine-types, machines
required: ????
conflicting: machines
availability: hpitanium

IBM = IBM-3090 running AIX
member: machine-types, machines
required: ????
conflicting: machines
availability: none

IBMRS = IBM-RS
member: machine-types, machines
required: ????
conflicting: machines
availability: none, was IBMSP3, IBMRS

IBMAIX = All current IBM platforms running current AIX
member: machine-types, machines
required: ????
conflicting: machines
availability: IBMAIX,ibmaix

IRIS = Silicon Graphics
member: machine-types, machines
required: ????
conflicting: machines
availability: sgi, SGI64

MACINTOSH = Apple Macintosh computers (system 7)
member: machine-types, machines
required: ????
conflicting: machines
availability: none

OSX = Apple Macintosh computers OSX
member: machine-types, machines
required: ????
conflicting: machines
availability: OSX, osx

SUN = Sun Microsystems
member: machine-types, machines
required: ????
conflicting: machines
availability: SUN, SUNMPI, SUN64
availability: GWS

ULTRA = For modern Sun compilers circa 2000.
member: machine-types, machines
required: ????
conflicting: machines
availability: none

VAX = Digital Equipment Corp. VAX VMS.
member: machine-types, machines
required: ????
conflicting: machines
availability: none


Other machine descriptors
IBMMVS = IBM's MVS platform
member: machine-descriptors, machines
required: ????
conflicting: machines
availability: none

IBMVM = IBM's VM platform
member: machine-descriptors, machines
required: ????
conflicting: machines
availability: none

CMEM = A convex option?
member: machine-descriptors, machines
required: ????
conflicting: machines
availability: none

GRAPE = Use MD-GRAPE-II board to speedup nonbond calculations
member: machine-descriptors, machines
required: ????
conflicting: machines
availability: none

LOBOS = LoBoS cluster specific code
member: machine-descriptors, machines
required: ????
conflicting: machines
availability: none

Parallel machine types
ALPHAMP = DEC Alpha Multi Processor machines
member: parallel-machines, machines
required: ????
conflicting: machines
availability: ALPHAMP

CM5 = Machine type = TMC's CM-5 machine
member: parallel-machines, machines
required: ????
conflicting: machines
availability: CM5

CSPP = Convex PA-RISC parallel system (HP chip)
member: parallel-machines, machines
required: HPUX
conflicting: machines
availability: CSPP

CSPPMPI = Convec SPP using proprietary MPI library
member: parallel-machines, machines
required: ????
conflicting: machines
availability: CSPP

DELTA = machine type = Intel delta (Caltech) machine
member: parallel-machines, machines
required: ????
conflicting: machines
availability: none

IBMSP = machine type = IBM's SPn cluster machines
member: parallel-machines, machines
required: ????
conflicting: machines
availability: none, use IBMAIXMP

IBMSP1 = machine type = IBM's SP1 cluster machines
member: parallel-machines, machines
required: ????
conflicting: machines
availability: none, use IBMAIXMP

INTEL = machine type = Intel iPSC Hypercube
member: parallel-machines, machines
required: ????
conflicting: machines
availability: none

PARAGON = machine type = Intel Paragon machine
member: parallel-machines, machines
required: ????
conflicting: machines
availability: none

SGIMP = machine type = SGI Power Challenge
member: parallel-machines, machines
required: ????
conflicting: machines
availability: none

T3D = Cray massively parallel (DEC Alpha chip)
member: parallel-machines, machines
required: ????
conflicting: machines
availability: none

T3E = Cray massively parallel (DEC Alpha chip)
member: parallel-machines, machines
required: ????
conflicting: machines
availability: T3E

TERRA = multiprocessor DEC Alpha chip system
member: parallel-machines, machines
required: ????
conflicting: machines
availability: none


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[3] Operating system (choose at most one)

AIX370 = IBM UNIX
member: operating-system
required: IBM* ???
conflicting: ???
availability: none

UNIX = UNIX
member: operating-system
required: ???
conflicting: ???
availability: ALPHA, ALPHAMP, ALTIX
availability: CONVEX, CSPP, DEC, GNU, HPUX, IBMAIX
availability: IBMAIXMP,
availability: SGI64, SUN, SUNMPI
availability: SUN64, HAL, GWS, T3E

UNICOS = Cray UNIX
member: operating-system
required: ???
conflicting: ???
availability: none

OS2 = IBM pre-emptive multitasking
member: operating-system
required: IBM* ???
conflicting: ???
availability: none


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[4] Size is no longer an argument to install.com. Size is automatically set to approximately

XXLARGE =360720 atom limit
member: size-directives
required: none
conflicting: size-directives
availability: XXLARGE


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[5] Machine Architecture (may choose several)

SCALAR = machine characteristics = default for scalar machines
member: machine-character
required: none
conflicting: none
availability: MPISET, ALPHA, ALPHAMP, CM5
availability: DEC, GNU, CSPP, HPUX, IBMAIX
availability: IBMAIXMP, IBMRS, IBMSP, IBMSP3, INTEL
availability: INTEL, SGI64, SUN, SUNMPI, SUN64, HAL
availability: GWS, T3D, T3E, TERRA
availability: NIH

VECTOR = feature directive * = Vectorized routines
member: machine-character
required: none
conflicting: none
availability: CONVEX, CRAY, STARDENT
availability: NIH

PARVECT = Parallel vector code (multi processor vector machines)
member: machine-character
required: none
conflicting: none
availability: CONVEX
availability: NIH

CRAYVEC = Fast vector code (standard vector code)
member: machine-character
required: none
conflicting: none
availability: CRAY
availability: NIH

SINGLE = specifies single precision version (primarily used for CRAY)
member: machine-character
required: none
conflicting: ???
availability: CRAY

SGIF90 = Used to compile CHARMM using F90 compiler on SGI machines
member: machine-character
required: ???
conflicting: ???
availability: none

64 = use 64 bit pointers
member: machine-character
required: ????
conflicting: ???
availability: 64 with {sgi,sgi64, ibmaix, ibmaixmp}


I8 = use 64 bit integers or uses only 64 bit integers
member: machine-character
required: ????
conflicting: ???
availability: i8, I8

T3ETRAJ = Used to read t3e trajectories on IEEE machines w/ 32 bit integers
member: machine-character
required: T3E ???
conflicting: ???
availability: none

TESTENDIAN = Check endian-ness of trajectories when reading
non-native trajectories
member: machine-character
required:
conflicting: ???
availability: only by manual addition to pref.dat

NOCONVERT = Turn off FORTRAN code to autmatically detect endian-ness when
reading trajectories. Also turn off CONVert option to CHARMM OPEN command.
TESTENDIAN has the same effect in in this regard
member: machine-character
required:
conficting: None
availability: by manual addition to pref.dat


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[6] Parallel CHARMM descriptors (» parallel )

(all require the PARALLEL keyword)

COMMEASURE = enable parallel communications timing code
member: parallel-option
required: PARALLEL, ???
conflicting: ???
availability: none

GENCOMM = Use general communications scheme
member: parallel-option
required: PARALLEL, ???
conflicting: ???
availability: PVMSET, SOCKET, MPISET

MANYNODES = use options that are more efficient with many nodes
member: parallel-option
required: PARALLEL, ???
conflicting: ???
availability: none

MPI = Using MPI communication primitives
member: parallel-option
required: PARALLEL, ???
conflicting: ???
availability: MPISET

PARAFULL = Full communication parallel scheme.
member: parallel-option
required: PARALLEL, ???
conflicting: ???
availability: PVMSET, SOCKET, MPISET, SUNMPI, GWS
availability: CSPP, TERRA, CM5, IBMSP, IBMSP3, IBMAIX
availability: T3D, T3E, ALPHAMP

PARALLEL = Multi-machine (Intel, workstation clusters,...)
member: parallel-option
required: none
conflicting: (» parallel )
availability: PVMSET, SOCKET, MPISET, SUNMPI, GWS
availability: CSPP, TERRA, CM5, IBMSP, IBMSP3, IBMAIX
availability: T3D, T3E, ALPHAMP

PARASCAL = Scalable method (coordinates and forces not global)
member: parallel-option
required: PARALLEL, ???
conflicting: ???
availability: none

PVM = use PVM parallel communcations library
member: parallel-option
required: PARALLEL, ???
conflicting: ???
availability: PVMSET

PVMC = use PVM parallel communcations library; alt. method
member: parallel-option
required: PARALLEL, ???
conflicting: ???
availability: PVMSET

SHMEM = Shared memory put & get
member: parallel-option
required: PARALLEL, ???
conflicting: ???
availability: none

SOCKET = Use socket calls for communication
member: parallel-option
required: PARALLEL, ???
conflicting: ???
availability: SOCKET

BUFFERED = Buffered communication (may speed up TCP/IP transfer)
member: parallel-option
required: PARALLEL, ???
conflicting: ???
availability: none

CMPI = CHARMM implementation of the MPI standard (still needed)
member: parallel-option
required: PARALLEL, ???
conflicting: ???
availability: PVMSET, SOCKET, MPISET, CM5

CMPIx = Easy way to temporarily exclude some code. Should be cleaned
member: parallel-option
required: PARALLEL, ???
conflicting: ???
availability: none

CONCURR = Enables documented parallel concurent
member: parallel-option
required: PARALLEL, ???
conflicting: ???
availability: none

ETHER = Parallel platform which was never used
(should go away at some point)
member: parallel-option
required: PARALLEL, ???
conflicting: ???
availability: none

RING = Parallel platform which was never used
(should go away at some point)
member: parallel-option
required: PARALLEL, ???
conflicting: ???
availability: none

SCHED = Used on clusters to change the scheduling mechanism in kernel
member: parallel-option
required: PARALLEL, ???
conflicting: ???
availability: none

TIMESTAMP = Precise timing of the communication
member: parallel-option
required: PARALLEL, ???
conflicting: ???
availability: none

PRLLOUT = Specify to direct output from processors to separate files
member: parallel-option
required: PARALLEL, ???
conflicting: ???
availability: none

CRAY_1DFFT = Used for parallel PME on Cray T3E
member: parallel-option
required: PARALLEL, ???
conflicting: ???
availability: none

MPIFFT = Faster FFT transpose using asynchronous MPI send/recv
member: parallel-option
required: PARALLEL, ???
conflicting: ???
availability: none

MPIFFT = Faster FFT transpose using asynchronous MPI send/recv
member: parallel-option
required: PARALLEL, ???
conflicting: ???
availability: none

IBMAIX_MPI64 = Correct calls to mpi routines for 64 bit compiles
member: parallel-option
required: PARALLEL, ???
conflicting: ???
availability: IBMAIXMP with 64

MPIFFT = Faster FFT transpose using asynchronous MPI send/recv
member: parallel-option
required: PARALLEL, ???
conflicting: ???
availability: none


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[7] Feature directives

ACE = Generalzied Born model from M Schaefer.
member: features
required: ???
conflicting: ???
availability: FULL

AMBER = Use to get different CCELEC compatable with Amber
member: features
required: none
conflicting: none
availability: none

ASPENER = Atomic Solvation Parameter energy term
member: features
required: ???
conflicting: ???
availability: FULL

BLOCK = Energy partition and free energy code
member: features
required: none
conflicting: none
availability: FULL

CGENFF = make top and par arrays larger for General Force Field
member: features
required: none
conflicting: possibly but unlikely: MMFF, CFF, YAMMP
availability: FULL

CMAP = ???
member: features
required: ???
conflicting: ???
availability: IBMSP, IBMSP3, IBMAIX, T3D, T3E
availability: FULL

DIMB = Iterative diagonalization, reduced basis (normal modes)
member: features
required: ???
availability: FULL

DMCONS = Contact map umbrella potential routine
member: features
required: ???
conflicting: ???
availability: FULL

DOCK = modification of block to include assymetric matrix
member: features
required: ???
conflicting: ???
availability: FULL

EDS = Enhanced distribution sampling free energy method
member: features
required: MSCALE, to get any practical use.
conflicting: ???
availability: none

EISPACK = Use the EISPACK code for diagonalization
member: features
required: ???
conflicting: ???
availability: none

FACTS = Generalized Born model
(Fully Analytical Continuum Treatment of Solvation)
member: features
required: ???
conflicting: ???
availability: FULL

FASTENBFS8 = Reordered loops for faster non-PME nonbond energy.
member: features
required: None
conflicting: None, but see note
availability: ALTIX, SGI, SGI64
note: This is purely a performance optimization.
It was designed for software pipelining architectures.

FASTEW = Reordered loops for faster direct sum in PME
member: features
required: None
conflicting: None, but see note
availability: ALTIX, SGI, SGI64
note: This is purely a performance optimization.
It was designed for software pipelining architectures.
Some keywords, like DRUDE, ruin the performance on
some platforms.

FILEINPUT = Use to take standard in from charmm.inp
member: features
required: ???
conflicting: ???
availability: none

FILEOUTPUT = Use to send standard out to charmm.out
member: features
required: ???
conflicting: ???
availability: none

FMA = Fast Multipole method
member: features
required: ???
conflicting: ???
availability: FULL

FOURD = minimization and dynamics in 4 dimensions
member: features
required: ???
conflicting: ???
availability: FULL

FSSHK = Use to get optimized SHAKE for non CRAYVEC machines
member: features
required: ???
conflicting: ???
availability: IBMSP3, IBMAIX
availability: FULL

GAMESS = Include the GAMESS QM package
member: features, quantum-method
required: ???
conflicting: quantum-method, ???
availability: GAMESS

GENETIC = Use to include Genetc algorithm and internal
coordinate MC sampling
member: features
required: ???
conflicting: ???
availability: FULL

GRID = Set-up and use grid based potentials for docking
member: features
required: ???
conflicting: ???
availability: FULL

BANBA = Generalized Born module and lambda dynamics
member: features
required: ???
conflicting: ???
availability: FULL

GBFIXAT = Generalized Born module
member: features
required: ???
conflicting: ???
availability: FULL

GBINLINE = Generalized Born module
member: features
required: ???
conflicting: ???
availability: IBMSP3, IBMAIX, TSRI
availability: FULL

HMCM = HArmonic restraints to center of mass
member: features
required: ???
conflicting: ???
availability: FULL

IMCUBES = Include to use image cubes list algorithm
member: features
required: ???
conflicting: NOIMAGES
availability: IBMSP3, IBMAIX, TSRI
availability: FULL

LDM = Lambda-dynamics module
member: features
required: ???
conflicting: ???
availability: FULL

LDLAN = Lambda-dynamics module
member: features
required: LDM ???
conflicting: ???
availability: FULL

LDMGEN = Lambda-dynamics module
member: features
required: LDM ???
conflicting: ???
availability: FULL

MSCALE = Multi-scale simulation code.
member: features
required: PARALLEL GENCOMM
conflicting: ???
availabilioty: none

NOLDMUP = Lambda-dynamics module
member: features
required: LDM ???
conflicting: ???
availability: none

LMC = Lambda-dynamics module
member: features
required: LDM ???
conflicting: ???
availability: FULL

LRST = Lambda-dynamics module
member: features
required: LDM ???
conflicting: ???
availability: FULL

LRVDW = Long-range vdw correction to energy and pressure
member: features
required: ???
conflicting: ???
availability: none

MCSS = Multiple Copy Simultaneous Search
member: features
required: ???
conflicting: ???
availability: none

MMFF = Merck's Molecular Force Field
member: features
required: ???
conflicting: ???
availability: FULL

MMPT = Molecular Mechanics with Proton Transfer
member: features
required: ???
conflicting: ???
availability: FULL

MOLVIB = MOLVIB vibrational analysis code
member: features
required: ???
availability: FULL

MULTCAN = AN implementation of multi-canonical sampling
member: features
required: ???
conflicting: ???
availability: FULL

MTS = Multiple time step code
member: features
required: ???
conflicting: ???
availability: FULL???

NIH = NIH default specs code
member: features
required: ???
conflicting: ???
availability: CSPP, MPISET, GWS
availability: NIH

NOPARASWAP = inhibit ASP parameter swap method (requires ASPENER)
member: features
required: ???
conflicting: ???
availability: none

OLDDYN = Old dynamics integrator
member: features
required: none
conflicting: none
availability: FULL??, LITE

OPENMM = use OpenMM library to run on GPU
member: features
required: none
conflicting: none
availability: OPENMM

PBEQ = Poisson Boltzmann equation solver
member: features
required: ???
conflicting: ???
availability: FULL

PBOUND = Simple periodic boundary method
member: features
required: ???
conflicting: NOIMAGES
availability: FULL??, LITE

PBOUNDC = Additional keyword for pbound in cray vector code
member: features
required: ???
conflicting: ???
availability: none

PERT = NIH free energy code
member: features
required: none
conflicting: none
availability: FULL

PM1 = PM1 polarization water model
member: features
required: ???
conflicting: ???
availability: FULL

PMEPLSMA = Used in PME for charged system correction with plasma
Replaces the accurate calculation of net charge correction.
member: features
required: ???
conflicting: ???
availability: IBMSP3, IBMAIX, TSRI
availability: FULL
note: This code gives wrong answers - BRB

POLAR = Feynman path integral simulations and PM6 or PM1
member: features
required: ???
conflicting: ???
availability: none

PRIMSH = Shell option in MMFP?
member: features
required: ???
conflicting: ???
availability: FULL

PREFMSI = Includes pref.dat keys in accessible CHARMM data structure
member: features
required: ???
conflicting: ???
availability: IBMSP3

QUANTUM = AM1 QM/MM method using MopacXX (not with GAMESS or CADPAC)
member: features, quantum-method
required: ???
conflicting: quantum-method, ???
availability: FULL unless other quantum-method

REPLICA = Replica code (requirs BLOCK)
member: features
required: BLOCK
conflicting: none
availability: FULL

RGYCONS = Umbrella potential in radius of gyration
member: features
required: ???
conflicting: ???
availability: FULL

RISM = RISM solvation code
member: features
required: ???
conflicting: ???
availability: FULL

RXNCOR = RXNCOR code
member: features
required: ???
conflicting: ???
availability: FULL

SHAPES = NIH shape descriptor code (under development)
member: features
required: none
conflicting: none
availability: FULL

SOFTVDW = Use to permit soft vdw and electrostatic short range
potentials
member: features
required: ???
conflicting: ???
availability: FULL

TNPACK = truncated Newton minimization
member: features
required: ???
conflicting: ???
availability: FULL

TRAVEL = PATH and TRAVEL code
member: features
required: ???
conflicting: ???
availability: FULL

TSM = TSM and ICPERT code
member: features
required: none
conflicting: none
availability: FULL

VALBOND = VALBOND-trans force field
member: features
required: ???
conflicting: ???
availability: FULL

YAMMP = Key for compatability in use with YAMMP from Steve Harvey
member: features
required: ???
conflicting: ???
availability: none


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[8] Graphics keywords;

NOGRAPHICS = graphics code not compiled
member: graphics-option, major-feature-remove
required: none
conflicting: none
availability: .not.(XREQ|NODSP)

GLDISPLAY = use the GL display code for the graphics window (*)
The GL code is relatively untested, and may have problems
member: graphics-option
required: none
conflicting: NOGRAPHICS NODISPLAY APOLLO XDISPLAY
availability: none

NODISPLAY = no graphics window; PostScript, other files produced
member: graphics-option
required: none
conflicting: NOGRAPHICS NODISPLAY XDISPLAY
availability: NODSP

XDISPLAY = use the X11 display code for the graphics window
member: graphics-option
required: none
conflicting: NOGRAPHICS NODISPLAY APOLLO GLDISPLAY
availability: XREQ


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[9] Keywords Not for Normal Use

JUNK = Code with problems or unused (but not ready for discard)
member: unused-code
required: ???
conflicting: ???
availability: none

DEBUG = Extra print statements.
member: unused-code
required: ???
conflicting: ???
availability: none

IPRESS = Pressure code in suspended development (for PBOUND)
member: unused-code
required: none
conflicting: none

availability: none
REPDEB = debug replica code.
member: unused-code
required: REPLICA BLOCK
conflicting: ???
availability: none

UNUSED = isolate code apparently not used
member: unused-code
required: ???
conflicting: ???
availability: none

CKSHKTOL = debugging for fast shake
member: unused-code
required: ???
conflicting: ???
availability: none


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[10] Major Blocks that can be Removed, but normally are not

NOGRAPHICS = removes all graphics code (see above in graphics)

NOIMAGES = removes image and crystal fascility
member: major-feature-remove
required: none
conflicting: none

NOST2 = removes ST2 water model routines
member: major-feature-remove
required: none
conflicting: none
availability: TERRA, CM5, T3D, T3E, ALPHAMP

NOMISC = removes miscellaneous stuff:
BARR, DRAWSP, HBUILD, PATH, QUICKA, SBOUND, SURFAC,
XRAY, TESTCH, RXNCOR
member: major-feature-remove
required: none
conflicting: none

NO_BYCC = removes BYCC list option for memory savings
member: major-feature-remove
required: none
conflicting: none
availability: IBMSP3, IBMAIX, T3E

NO_BYCU = removes BYCU list option for memory savings
member: major-feature-remove
required: none
conflicting: none
availability: IBMSP3, IBMAIX, T3E


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[11] Other Control Directives

EXPAND = Do semi-automatic code expansion
member: compile-directive
required: none
conflicting: none
availability: NIH

LONGLINE = Allows a longer line output format (>80 characters).
member: compile-directive
required: none
conflicting: none
availability: NIH

SAVEFCM = Include all SAVE statements in .fcm files
member: compile-directive
required: none
conflicting: none
availability: NIH

SINGLE = Conversion to single precision (SINGLE is a keyword)
member: compile-directive
required: none
conflicting: ???
availability: CRAY

PUTFCM = Include files are to be copied into fortran files
member: compile-directive
required: none
conflicting: none
availability: FULL, LITE, always

VMS = Use VMS directory names (from DEC's DCL)
member: compile-directive
required: VAX???
conflicting: none

REMIMPNON = Remove any "IMPLICIT NONE" lines found in the source
member: compile-directive
required: none
conflicting: none

UPPERCASE = Convert all non-text code to uppercase Fortran
member: compile-directive
required: none
conflicting: none


Top
[12] Undocumented keywords (coming soon)

ADUMB =
availability: FULL

CADPAC =
member: features, quantum-method
required: ???
conflicting: quantum-method, ???
availability: CADPAC

CFF =
availability: FULL

CHARMMRATE =
availability: POLYRATE

CHEMPERT =
availability: none

CHEQ =
availability: none

DISCOVER =
availability: none

EMAP =
availability: FULL

ESTATS =
availability: FULL

FLUCQ =
availability: none

GAMESSUK =
member: features, quantum-method
required: ???
conflicting: quantum-method, ???
availability: GAMESSUK

GAUSSIAN =
availability: none

GCMC =
availability: none

GNUALPHA =
availability: none

GRAPE1 =
availability: none

GSBP =
availability: FULL

IBMAIX =
member: machine-types, machines
required: UNIX, SCALAR
conflicting: machines
availability: IBMAIX

IBMAIXMP =
member: machine-types, machines
required: UNIX, SCALAR
conflicting: machines
availability: IBMAIXMP

INSIGHT =
availability: none

LIBGRAPE =
availability: none

LONEPAIR =
availability: FULL

MBOND =
availability: none

MC =
availability: FULL

MEHMC =
availability: none

NEWRNG =
availability: none

NOSKULL = Do not print the Skull and crossbones when CHARMM dies.
availability: none

NOTDEF =
availability: none

OLDGRAPE =
availability: none

OLD_IMCUBES =
availability: none

OVERLAP =
availability: none

PARALLELSHK =
availability: none

PARALLELx =
availability: none

PARASCC =
availability: none

PATHINT =
availability: FULL

PBC =
availability: none

PNOE =
availability: FULL

POINTER_KEY =
availability: none

POSIX =
availability: CRAY&'TS'

QCHEM =
member: features, quantum-method
required: ???
conflicting: quantum-method, ???
availability: none

QDYN =
availability: none

RDFSOL =
availability: none

SASAE =
availability: FULL

SCCDFTB =
member: features, quantum-method
required: ???
conflicting: quantum-method, ???


SHELL =
availability: none

SPAS =
availability: none

SSH =
availability: none

SUN64 =
member: machine-types, machines
required: UNIX, SCALAR
conflicting: machines
availability: SUN64


TMD =
availability: none

TPS =
availability: none

TSALLIS =
availability: FULL