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 - 12:00:03 PDT
