Dime dynamic core allocation. Latt input of lattice vectors. Basi input of crystal basis




Дата канвертавання25.04.2016
Памер19.89 Kb.
TITL print title of data. Allow multiple line titles.

PRIN selection of things to be printed out.

DIME DYNAMIC CORE ALLOCATION.

LATT INPUT OF LATTICE VECTORS.

BASI INPUT OF CRYSTAL BASIS.

DEFE input defects removed for DMAREL

ACCU RE- SPECIFICATION OF COORDINATE ACCURACY.

REGI SPECIFICATION OF REGION SIZES AND CUTOFF RADII.

OPTI SPECIFICATION OF OPTICAL CALCULATION.

THER SPECIFICATION OF THERMAL CALCULATION.

CUBI SPECIFICATION OF CUBIC MATRICES.

HEXA SPECIFICATION OF HEXAGONAL MATRICES.

DUMP RESET OUTPUT CONTROL PARAMETER.

POTE INPUT OF THE POTENTIAL FUNCTIONS.

MAXI MAXI in the wrong place

STAR starting instructions.

STOP STOP INSTRUCTION.

ignore blank lines between program sections.

FREE freeze region iia instruction.

REST restart instruction.

RESE re-initialise parameters

PLOT PLOT redundant

IREC IREC

REGN REGN => to do with defects so removed

CUTO CUTO specification

WRDU 26 and 27 write/read relaxed coordinates

REDU

PLDU PLDU



PLRE PLRE

ACCM ACCM

NOIO

SMIV SMIV



THBO READ 3 BODY FORCE INFORMATION

JOBT request job time

GAME GAME redundant

BLEN BLEN redundant

REWI REWI

MOLE MOLE

PT13

TORS READ 4 BODY FORCE INFORMATION: redundant



TEST TEST

TEMP TEMP

DBAS DBASC SWITCH OFF BASIS ATOM DUMP

CHGC SWITCH TO PERMIT RUN WITH CHARGED UNIT CELL

RANG RANG

INFO INFO

DEFS DEFS

STDC STDC

DEFT DEFT

RDMA RDMA

SCAL Scaling factor for DMAs

CLUS set up as cluster calculation

SYMM Symmetry adapted

FDAT Read input FDAT file

ZVAL Read number of formula units per cell

TITL OK


PRIN See keywords below

DIME Needed redundent

LATT OK

BASI OK


DEFE Not used

ACCU Very rarely needed - ignore

REGI Not used

OPTI Not used

THER Not used but required in dataset

CUBI Not used

HEXA Not used

DUMP Overrides PRIN

POTE OK - see keywords below

MAXI Dont normally use here

STAR Follow by PLUT

STOP Stops

FREE Not used

REST Not used

RESE Not used

PLOT Not used

IREC Default is 80 , reset if lines are longer than 80 characters

REGN Not used

CUTO OK

WRDU Not used



REDU Not used

PLDU Not used

PLRE Not used

ACCM Reset the accuracy of Ewald sums

NOIO Not used

SMIV Not used

THBO May need this again for flexible molecules

JOBT Not used

GAME Not used

BLEN Not used

REWI Not used

MOLE OK


PT13 Reads potential input from fort.13 - do not use

TORS May need this again for flexible molecules

TEST Not used

TEMP Not used

DBAS Switch on/off basis atom write at end of run

CHGC Allows program to continue if cell is not charge neutral

RANG Not used

INFO Not used

DEFS Not used

STDC Not used

DEFT Not used

RDMA DMA cutoffs

SCAL Scaling factor for DMA charges

CLUS Do a cluster calculation - Has not been used for long time

SYMM Switch on Symmetry - default is off

FDAT Read FDAT input file from fort.20 if SYMM is switched off

ZVAL Read in number of molecules per cell if needed
After STAR PLUT and before START
CONV OK

CONP OK


MAXI OK

MAXD OK


MAXU Runs for MAXU cycles and then recalculates from scratch

LIMI Resets the condition for finding VALID MINIMISATION

WCAL Not used

CORE Not used

SHEL Not used

ALL Not used

NONE Not used

FIX Can fix atoms, but not used for a long time

STDC Not used

SUBS Not used

ENGO ENGO 0 calculates energy only and does no relaxation

TIDY Not used

LIMG Resets the condition for finding VALID MINIMISATION on gradients

UDTE Can reset if difficult minimisation - See setpl.f

FITE Are used in DMAFIT

FITW Are used in DMAFIT

TSTG Are used in DMAFIT

TSTW Are used in DMAFIT

NTOQ Do not use torques in minimisation

FLOP non-rigid molecule keyword - not used yet

ACCG Not used

COUR Not used - DMAFIT

SHTR Not used - DMAFIT

THBR Not used - DMAFIT

TORR Not used - DMAFIT

ELLR Not used - DMAFIT

DMAR Not used - DMAFIT

COUW Not used - DMAFIT

SHTW Not used - DMAFIT

THBW Not used - DMAFIT

TORW Not used - DMAFIT

ELLW Not used - DMAFIT

DMAW Not used - DMAFIT

VIDE OK


MAXT Not used now but still in dataset

CCLS Close contact list output

R2ND Used if you are restarting a run.

SEIG SEIG 1 for automatic searching

NOPR Switches off properties

STAR Starts


NOPR No properties

SEIG 0 off (default)

1 search symmetric representation

2 search, symmetry not conserved (beginning of range end of range number of steps number of representation to start with number of representation to finish eigenvalues beginning eigenvalues end


CCLS 4.0 (cutoff) 1000 (integer max. default 400) 0 print end, 1 print beginning, 2 print CCLS at every cycle


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