Dear Shomesankar Bhunia,
> I set the scratch directory to /temp. And you are perfectly right that i
> am getting a *.inp file and a blank *.log file. I tested the command sent
> by you .the log output is again an empty file and the terminal output is as
> below . it is giving "set:Syntax Error". thanks in advance
So it means the GAMESS program is not correctly installed...
You need to correctly install the GAMESS and RESP programs before to
execute R.E.D.
> ubuntu:~/RED/RED-III.51-Tools-Files/working_dir_acetate/red> rungms
> JOB2-gam_m1-1-1 00 1 > JOB2-gam_m1-1-1.log
> set: Syntax Error.
> ubuntu:~/RED/RED-III.51-Tools-Files/working_dir_acetate/red>
"set: Syntax Error."
-> this is a csh error.
-> I guess this means you introduced an error in the 'rungms' script...
When using R.E.D.:
- always test Gaussian, GAMESS or Firefly in a standalone mode; i.e.
without R.E.D. before executing R.E.D.
- run also the RESP program in a standalone mode (simply type the
'resp' command in a terminal); you should get:
usage: resp [-O] -i input -o output -p punch -q qin -t qout -e
espot -w qwts -s esout
- Then, when executing R.E.D. for the first time; set $CHR_TYP = "DEBUG"
See
http://q4md-forcefieldtools.org/Tutorial/Tutorial-1.php#7
thus system errors printed in the console will be displayed (while
when using $CHR_TYP = "RESP-A1" these errors and other unwanted
messages generated by the interfaced programs are hidden).
regards, Francois
> On Thu, Sep 6, 2012 at 2:48 PM, FyD <fyd.q4md-forcefieldtools.org> wrote:
>
>> Dear Shomesankar Bhunia,
>>
>> R.E.D. reports:
>> The Scratch directory defined for GAMESS is .
>> -> this is a strange idea ;-) We never tested '.' as a scratch
>> directory...
>> Could try to set the scratch directory as /tmp in 'rungms'?
>>
>> > yes i looked at the "JOB2-gam_m1-1-(X).log" file but it is blank. So i
>> > have no idea where the problem is.Thanks in advance
>>
>> R.E.D. executes the following command:
>> $rungms JOB2-gam_m$NM-$NC-$w $gx $NP > JOB2-gam_m$NM-$NC-$w.log
>>
>> $NM = molecule number
>> $NC = conformation number for the molecule
>> $w = orientation number for the conformation
>> $gx = integer between 00 and 09 corresponding to the gamess.$gx.x binary
>> $NP = number of processors used in a SMP system
>>
>> When you executed R.E.D. the JOB2-gam_m1-1-1.inp file was generated
>> and the JOB2-gam_m1-1-1.log output is an empty file if I understand you.
>>
>> In the console where you ran R.E.D.: manually execute (1 core is used):
>> rungms JOB2-gam_m1-1-1 00 1 > JOB2-gam_m1-1-1.log
>> 00 : I guess gamess.00.x is your gamess binary you got after
>> compilation...
>> what do you get in the terminal? in the JOB2-gam_m1-1-1.log output file?
>> same question with (2 cores are used this time):
>> rungms JOB2-gam_m1-1-1 00 2 > JOB2-gam_m1-1-1.log
>>
>> regards, Francois
>>
>>
>> > On Thu, Sep 6, 2012 at 9:00 AM, Marc van der Kamp
>> > <marcvanderkamp.gmail.com>wrote:
>> >
>> >> Hi,
>> >>
>> >> I'm sure FyD will reply at some point, but it would be more useful to
>> show
>> >> what error JOB2-gam_m1-1-(X).log shows, as your output says:
>> >>
>> >> See the file(s) "JOB2-gam_m1-1-(X).log"
>> >>
>> >> Have you looked at that?
>> >>
>> >> --Marc
>> >>
>> >> On 6 September 2012 13:57, shomesankar bhunia <
>> >> rightclickatrighttime.gmail.com> wrote:
>> >>
>> >> > Hii
>> >> > I am trying to calculate the RESP charges using RED-vIII.5. tools.
>> but i
>> >> > am getting the following error. what I have to do. Thanks in advance.
>> >> >
>> >> >
>> >> > * Selected optimization output *
>> >> > GAMESS
>> >> > Optimization OUTPUT looks nice !
>> >> >
>> >> > * 1 conformation(s) selected *
>> >> >
>> >> > WARNING:
>> >> > A 2nd column of atom names is detected
>> >> > This 2nd column will be used in the PDB (& Tripos) file(s)
>> >> >
>> >> > WARNING:
>> >> > No three atom based re-orientation found in the P2N file
>> >> > Re-orientation will be done according to the GAMESS Algorithm!
>> >> >
>> >> > * Selected QM Software *
>> >> > GAMESS
>> >> >
>> >> > * Software checking *
>> >> > gamess.00.x [ OK ]
>> >> > rungms [ OK ]
>> >> > ddikick.x [ OK ]
>> >> > resp [ OK ]
>> >> >
>> >> > The Scratch directory defined for GAMESS is .
>> >> >
>> >> > Scratch directory for GAMESS [ OK ]
>> >> >
>> >> > The punch file directory defined for GAMESS is $SCR/$JOB.dat
>> >> >
>> >> > MEP(s) is/are being computed for molecule 1 ... [ FAILED ]
>> >> > See the file(s) "JOB2-gam_m1-1-(X).log"
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu Sep 06 2012 - 23:30:03 PDT
