Hii
I have set the *set SCR =$SCR* instead of * set
SCR=/QM_Disk/QM_SCR *i think that is not problematic.
On Thu, Sep 6, 2012 at 9:14 AM, shomesankar bhunia <
rightclickatrighttime.gmail.com> wrote:
> Hii marc,
> 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
>
>
> 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 - 06:30:04 PDT
