preflx_list (c40b1)
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)
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.
[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.
Top
[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
[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
Top
[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
[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
Top
[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
[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
Top
[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
[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
Top
[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
[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
Top
[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
QUANTA = Quanta interface code
member: features
required: ???
conflicting: ???
availability: none
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
[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
QUANTA = Quanta interface code
member: features
required: ???
conflicting: ???
availability: none
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
Top
[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
[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
Top
[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
[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
Top
[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
[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
Top
[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
[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
[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