Dear Francois,
My computer is a 32 bit cpu.
My linux distribution is 32 -bit......ubuntu 12.04 LTS
my gfortran version is 4.6
On Thu, Sep 19, 2013 at 6:06 PM, FyD <fyd.q4md-forcefieldtools.org> wrote:
> Shomesankar Bhunia,
>
> - From your GAMESS output, I saw that your computer cpu is a 32 bit cpu...
> Could you please confirm?
>
> - From your desktop snapshot (picture you sent me) I saw that your
> Linux distribution is Ubuntu. Could you confirm, & which Ubuntu version?
>
> - From the makefile you sent to the Amber mailing list, you used
> gfortran to compile RESP: which gfortran version, & what do you get
> when executing 'gfortran -V' ?
>
> > You are right. while typing resp in a terminal i am getting a reply
> "killed".
> > while installing this i am doing this......
> >
> > cd resp-2.2
> > make clean
> > make
>
> What message do you get after having executed "make"? ... nothing?
>
> > su root
> > cp resp /usr/local/bin/ (moving it to root)
>
> -> your install procedure seems ok to me ;-)
>
> > after this when I am typing "resp" I am getting a reply "killed"
> > I am sending you my makefile.
>
> So your binary (32 bit; my guess) is not correct...
>
> regards, Francois
>
>
> > On Thu, Sep 19, 2013 at 5:42 PM, FyD <fyd.q4md-forcefieldtools.org>
> wrote:
> >
> >> Dear Shomesankar Bhunia,
> >>
> >> Thanks for your job/data...
> >>
> >> - the espot_m1 (MEP output to the RESP format) & the RESP inputs are
> >> correctly generated
> >> - the resp program is found (from the R.E.D. log file)
> >>
> >> but the RESP output are not generated: Where are the following output
> >> files: output1_m1, output2_m1, punch1_m1 & punch2_m1
> >>
> >> It looks like the RESP program was not executed by R.E.D., or RESP was
> >> not successfully compiled on your system...
> >>
> >> -1 which RESP version did you use? that available at
> >> http://q4md-forcefieldtools.org/RED/resp/ or that from the AmberTools?
> >>
> >> -2 If I execute 'resp' in a terminal, I get:
> >> lynx:~/red1> resp
> >> usage: resp [-O] -i input -o output -p punch -q qin -t qout -e espot
> >> -w qwts -s esout
> >>
> >> do you get a similar message?
> >> (if not your RESP binary is not correctly compiled).
> >>
> >> regards, Francois
> >>
> >>
> >>
> >> > Did you use the last version of the R.E.D. III.x tools?
> >> >
> >> > Could you please send to my personal email address the entire R.E.D.
> >> > III.x job (compressed archive file) with the Ante_R.E.D. & R.E.D.
> III.x
> >> > source codes you used?
> >> >
> >> >
> >> >> I am trying to derive RESP A1 charge for a ligand with Icharge=1. I
> >> >> generated a GAMESS output (*.log)(generated by AntiRED) and used "
> >> >> RED-vIII.5.pl" for calculation.
> >> >> I got the following output.
> >> >>
> >> >> =================================================
> >> >> ======================= Single molecule ===========================
> >> >> The molecule TITLE is "MOLECULE"
> >> >> The TOTAL CHARGE value of the molecule is "1"
> >> >> The SPIN MULTIPLICITY value of the molecule is "1"
> >> >>
> >> >>
> >>
> ===========================================================================
> >> >>
> >> >> * 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 /tmp
> >> >>
> >> >> 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 ... [ OK ]
> >> >> See the file(s) "JOB2-gam_m1-1-(X).log"
> >> >>
> >> >> The RESP-A1 charges are being derived for molecule 1 ... [
> FAILED ]
> >> >> See the "output(1|2)_m1" file(s)
> >> >>
> >> >>
> >> >> Execution time: 0 h 50 m 3 s
> >> >>
> >> >> I looked at the output(1|2)_m1 file but i cant conclude anything. Its
> >> like
> >> >> this ( a part of file presented here)
> >> >>
> >> >> 51 2249 1 MOLECULE
> >> >> 3.8981511E+00 -9.6413618E+00 -9.3606430E-01
> >> >> 4.7466735E+00 -1.1461080E+01 -1.2320434E+00
> >> >> 5.4224847E+00 -7.5141061E+00 -8.6283949E-01
> >> >> 7.4220854E+00 -7.7083702E+00 -1.1036052E+00
> >> >> 4.4816368E+00 -5.0735402E+00 -4.8522919E-01
> >> >> 1.3078176E+00 -9.4270490E+00 -6.3449774E-01
> >> >> 7.2522959E-02 -1.1035667E+01 -6.8510030E-01
> >> >> 3.6637582E-01 -7.0338549E+00 -2.6151893E-01
> >> >> 1.8661426E+00 -4.8828374E+00 -1.7454598E-01
> >> >> 9.8373107E-02 -2.7055041E+00 2.7709774E-01
> >> >> -2.3221161E+00 -3.7062019E+00 4.1801198E-01
> >> >> -2.3179163E+00 -6.3330989E+00 9.4006139E-02
> >> >> -4.1328556E+00 -7.6417417E+00 1.0079929E-01
> >>
>
>
>
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Received on Thu Sep 19 2013 - 06:00:05 PDT
