Dear all:
I have performed some calculations with NEB method these days. Some errors were encountered!
I checked the OUTCAR in subfolder 01/. (IMAGES=1)
These are the last lines of OUTCAR:
NEBV Params: 2 5.00000000000000 7.00000000000000
1.00000000000000 -103.462770000000 -102.541359000000
NEB: DOING NEB!
NEBD: energy_flag_prev,next: F F
NEBD: Both higher or lower
NEBD: min, max energy: 0.240454198120631 1.16186519812064
NEBD: Next gt Prev
The bottom line corresponds to this source line in neb.F (line 236)
if (iu6>0) write(iu6,*) 'NEBD: Next gt Prev'
When the flow came here, it seemed that the program couldn’t proceed, without outputting any additional information to OUTCAR.
So I added some output statements to the source file of neb.F to track the flow of program and found that it can continue from line 244 to line 250.
But the original output statement (line 263-265) didn’t produce any information to OUTCAR.
if (iu6>0) then
write(iu6,*) 'NEBD: old_dot, prev_dot,next_dot: ',old_dot,prev_dot,next_dot
endif
My system is:
Compaq Tru64 UNIX V5.1A (Rev. 1885); Tue Mar 25 12:25:36 CST 2003
This is sigma-x, a Compaq AlphaServer SC V2.5 system
Any help will be appreciated!
Why flow in neb.F can not proceed in my calculations?
Moderator: moderators