20000103: 19990831 with a smaller time step

GOAL

Repeat the two calculations of 19990831 43 and 19990902 44 for the $Zr_{100}Ce^{4+}_{200}Ce^{3+}_{200}O_{900}(V_O^{\cdot \cdot })_{100}$ system with a smaller time step ($0.0005\;ps$ instead of $0.002\;ps$) to see if the oxygen MSD plot comes out reproducible.

This calculation repeats the 19990831 43 one.

Results

In the two calcs being compared, the FIELD and CONFIG files are identical, while the following is the diff between the two CONTROL files:

dschsun1:72> diff -c CONTROL.20000103 CONTROL.19990831
*** CONTROL.20000103    Fri Jan  7 15:46:59 2000
--- CONTROL.19990831    Fri Jan  7 15:46:31 2000
***************
*** 1,9 ****
  Zr_{100}Ce^{4+}_{200}Ce^{3+}_{200}O_{900}(V_O^{\cdot\cdot})_{100}
  temperature            1773.0 
  pres                      0.001013 kbar  (0.001013 kbar=1.0 atm)
! steps                  219921
! equilibration steps    20000
! timestep                 0.0005 ps  
  multiple timestep           1 
  scale                       1
  cutoff     13.8    # maximum allowed value from genlat
--- 1,9 ----
  Zr_{100}Ce^{4+}_{200}Ce^{3+}_{200}O_{900}(V_O^{\cdot\cdot})_{100}
  temperature            1773.0 
  pres                      0.001013 kbar  (0.001013 kbar=1.0 atm)
! steps                  54981
! equilibration steps    5000
! timestep                 0.002 ps  
  multiple timestep           1 
  scale                       1
  cutoff     13.8    # maximum allowed value from genlat
***************
*** 13,20 ****
  eps        1.0
  ewald precision 1.0e-5
  ensemble nve
! stats 4
! trajectory nstraj 20001 istraj 80 keytrj 0
  stack  10
  job time  2000
  close time  100
--- 13,20 ----
  eps        1.0
  ewald precision 1.0e-5
  ensemble nve
! stats 1
! trajectory nstraj 5001 istraj 20 keytrj 0
  stack  10
  job time  2000
  close time  100
dschsun1:73>

i.e. I've reduced the time step by four times, while keeping the same number of dumped configurations to the HISTORY and STATIS files.

NOTE: this calc took 29836 UAC's on the Cray T3E at Cineca!!