The Unformatted HISTORY File

The unformatted HISTORY file is written by the subroutine TRAJECT/SMALL>_U and has the following structure:

record 1

header 		 configuration name (character*80)

record 2

natms 		 number of atoms in the configuration (real*8)

record 3

atname(1,...,natms) 		 atom names or symbols (character*8)

record 4

weight(1,...,natms) 		 atomic masses (real*8)

record 5

charge(1,...,natms) 		 atomic charges (real*8)

For time-steps greater than nstraj, the HISTORY file is appended, at intervals specified by the traj directive in the CONTROL file, with the following information:

record i

nstep 		 the current time-step (real*8)

natms 		 number of atoms in configuration (real*8)

keytrj 		 trajectory key (real*8)

imcon 		 image convention key (real*8)

tstep 		 integration timestep (real*8) 

record ii for imcon $>$ 0

cell(1,...,9) 		 $a,~b$ and $c$ cell vectors (real*8)

record iii

xxx(1,...,natms) 		 atomic x-coordinates (real*8)

record iv

yyy(1,...,natms) 		 atomic y-coordinates (real*8)

record v

zzz(1,...,natms) 		 atomic z-coordinates (real*8)

record vi only for keytrj$>0$

vxx(1,...,natms) 		 atomic velocities x-component (real*8)

record vii only for keytrj$>0$

vyy(1,...,natms) 		 atomic velocities y-component (real*8)

record viii only for keytrj$>0$

vzz(1,...,natms) 		 atomic velocities z-component (real*8)

record ix only for keytrj$>1$

fxx(1,...,natms) 		 atomic forces x-component (real*8)

record x only for keytrj$>1$

fyy(1,...,natms) 		 atomic forces y-component (real*8)

record xi only for keytrj$>1$

fzz(1,...,natms) 		 atomic forces z-component (real*8)

Note the implied conversion of integer variables to real on record i.