Hello everyone,
A) I took a coord file (some atoms fixed with 'f') from a previous run and put it in a new folder. I ran 'define' and made a control file, which has def-SV(P) basis set, BP86 functional and RI/MARIJ are on. After this I ran 'mdprep', and I kept everything default. Everything went successful so far. Now when I run this on Turbomole 6.4, the program stops with the error (as shown in job.1 file) :
################
Reading information from mdmaster
Reading log history information from mdmaster
Reading input data from mdlog.1
WARNING: change in atomic symbol
Checking for non-default isotopic masses in control
No constraints requested.
Reading status from mdmaster
Reading actions from mdmaster
<getgrd> : data group $grad is missing
---==> E R R O R
<getgrad>: coords in $grad differ from those in $current
<getgrad>: coords in $grad differ from those in $current
MOLECULAR DYNAMICS PROBLEM => aimd quits
####################
B) In addition to this, I ran 'mdprep' in another folder which contained all files pertaining to a previously optimized/converged run (specifics were: some atoms fixed, BP86/RI/MARIJ/def2-SVP). 'mdprep' ran successfully after selecting all default values. Now when I made a MD run, the above error was reproduced.
C) Thirdly, I moved the gradient file in this folder (case B) elsewhere and ran 'rdgrad' to generate a new gradient file, and it went fine. And, I can see that the coordinates in gradient file and mdlog.1 file are same, but when I run the MD run, the error mentioned above is again produced.
I am unable to understand that a) when I do not have a gradient file at all (case A), I get the aforementioned error (?) and b) when I have a gradient file (or a newly created one) as in case B and C, the error is still the same.
Could you please briefly mention something about it ? Any help will be much appreciated.
thanks and regards,
Vivek
