The STATIS File

The file is formatted, with integers as ``i10'' and reals as ``e14.6''. It is written by the subroutine STATIC. It consists of two header records followed by many data records of statistical data.

record 1

cfgname 		 character 		 configuration name

record 2

string 		 character 		 energy units

Data records
Subsequent lines contain the instantaneous values of statistical variables dumped from the array stpval. A specified number of entries of stpval are written in the format ``(1p,5e14.6)''. The number of array elements required (determined by the parameter mxnstk in the DL/SMALL>_PARAMS.INC file) is

$${\tt mxnstk} \ge 27 + {\tt ntpatm} (\rm number~of~unique~atomic~sites)$$

$$+ 9 (\rm if~stress~tensor~calculated)$$

$$+ 9 (\rm if~constant~pressure~simulation~requested)$$

The STATIS file is appended at intervals determined by the stats directive in the CONTROL file. The energy unit is as specified in the CONTROL file with the the units directive, and are compatible with the data appearing in the OUTPUT file. The contents of the appended information is:

record i

nstep 		 integer 		 current MD time-step

time 		  real 		 elapsed simulation time = nstep$\times \Delta t$

nument 		 integer 		 number of array elements to follow

record ii stpval(1) - stpval(5)

engcns 		 real 		 total extended system energy 

(i.e. the conserved quantity)

temp 		 real 		 system temperature

engcfg 		 real 		 configurational energy

engsrp 		 real 		 short range potential energy

engcpe 		 real 		 electrostatic energy

record iii  stpval(6) - stpval(10)

engbnd 		 real 		 chemical bond energy

engang 		 real 		 valence angle and 3-body potential energy

engdih 		 real 		 dihedral interaction energy

engtet 		 real 		 tethering energy

enthal 		 real 		 enthalpy (total energy + PV)

record iv stpval(11) - stpval(15)

tmprot 		 real 		 rotational temperature

vir 		 real 		 total virial

virsrp 		 real 		 short-range virial

vircpe 		 real 		 electrostatic virial

virbnd 		 real 		 bond virial

record v stpval(16) -stpval(20)

virang 		 real 		 valence angle and 3-body virial

vircon 		 real 		 constraint virial

virtet 		 real 		 tethering virial

volume 		 real 		 volume

tmpshl 		 real 		 core-shell temperature

record vi stpval(21) -stpval(25)

engshl 		 real 		 core-shell potential energy

virshl 		 real 		 core-shell virial

alpha  		 real 		 MD cell angle $\alpha$

beta  		 real 		 MD cell angle $\beta$

gamma  		 real 		 MD cell angle $\gamma$

record vii stpval(26) -stpval(27)

virpmf 		 real 		 Potential of Mean Force virial

press 		 real 		 pressure

the next ntpatm entries

amsd(1) 		 real 		 mean squared displacement of first atomtypes

amsd(2) 		 real 		 mean squared displacement of second atomtypes

... 		 ... 		 ... 

amsd(ntpatm) 		 real 		 mean squared displacement of lastatom types

the next 9 entries - if the stress tensor is calculated

stress(1) 		 real 		 xx component of stress tensor

stress(2) 		 real 		 xy component of stress tensor

stress(3) 		 real 		 xz component of stress tensor

stress(4) 		 real 		 yx component of stress tensor

... 		 real 		 ... 

stress(9) 		 real 		 zz component of stress tensor

the next 9 entries - if a NPT simulation is undertaken

cell(1) 		 real 		 x component of $a$ cell vector

cell(2) 		 real 		 y component of $a$ cell vector

cell(3) 		 real 		 z component of $a$ cell vector

cell(4) 		 real 		 x component of $b$ cell vector

... 		 real 		 ... 

cell(9) 		 real 		 z component of $c$ cell vector

Note. The stress tensor is calculated only if the code is compiled with the ``-STRESS'' option (see section 3.2.1). Cell shape varying constant pressure simulations (keyword ensemble nst ... in the CONTROL file) are only possible if the stress tensor is calculated. If isotropic constant pressure simulations are required, where the cell volume but not the shape may vary, (keyword ensemble npt ...) the stress tensor need not be calculated.