Dear Francois,
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
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>
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"
>
>
>
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Received on Thu Sep 06 2012 - 12:30:02 PDT
