From owner-chemistry@ccl.net Tue Apr 27 15:36:01 2010 From: "DIEGOI GOMEZ darkego21 _ yahoo.com" To: CCL Subject: CCL:G: Error termination in NtrErr at MP2 calculation. Message-Id: <-41719-100427103728-2655-tj+775NnS7/RvPy7U9iqNg++server.ccl.net> X-Original-From: DIEGOI GOMEZ Content-Type: multipart/alternative; boundary="0-566014898-1272379037=:11399" Date: Tue, 27 Apr 2010 07:37:17 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: DIEGOI GOMEZ [darkego21-x-yahoo.com] --0-566014898-1272379037=:11399 Content-Type: text/plain; charset=utf-8 Content-Transfer-Encoding: quoted-printable Hi again...=0A=0AFirstly, thanks Ibrahim for your reply.=0A=0AWell, after r= emaking the imput (in this case in cartesians to avoid the ghost atoms), I = have fixed the problem but I don't have clear why it was the solution.=0A= =0AHere is the problematic imput file:=0A=0A-------------------------------= ---------------------------------------------------------------------------= ---------------=0A =0A=0A%chk=3D/data1/diego/GAU/metals/palladium/Pd1hcpx.c= hk=0A%mem=3D20GB=0A%nproc=3D8=0A# MP2/GENecp geom=3Dconnectivity scf=3D(max= cycle=3D500, qc) guess=3Dread counterpoise=3D2 maxdisk=3D50GB=0A=0ATitle Ca= rd Required=0A=0A0 1=0A Pd(Fragment=3D1) -0.08140700 0.03= 787500 -0.00549500=0A O(Fragment=3D1) -1.97461900 -0.99= 338100 -0.06543100=0A O(Fragment=3D1) 1.81180500 1.06= 913100 0.05444000=0A O(Fragment=3D1) 0.86489800 -1.70= 544900 0.09890800=0A O(Fragment=3D1) -1.02771300 1.78= 119900 -0.10989800=0A H(Fragment=3D1) -2.38699000 -1.26= 562000 -0.87355800=0A H(Fragment=3D1) -2.46575500 -1.21= 329400 0.71409400=0A H(Fragment=3D1) 2.30294000 1.28= 904400 -0.72508400=0A H(Fragment=3D1) 2.22417600 1.34= 137000 0.86256800=0A H(Fragment=3D1) 1.18280000 -1.98= 870600 0.95001100=0A H(Fragment=3D1) -1.42728100 2.11= 870900 0.68515200=0A H(Fragment=3D2) 3.82319200 -1.61= 126300 -0.66318300=0A H(Fragment=3D2) 3.09668700 -1.62= 449400 -0.52137500=0A=0A 1 4 1.0 5 1.0=0A 2 6 1.0 7 1.0=0A 3 8 1.0 9 1.0= =0A 4 10 1.0=0A 5 11 1.0=0A 6=0A 7=0A 8=0A 9=0A 10=0A 11=0A 12=0A 13=0A=0AO= H 0=0A6-31G**=0A****=0APd 0=0Alanl2dz=0A****=0A=0APd 0=0Alanl2dz=0A=0A=0A= =0A=0A=0A------------------------------------------------------------------= ----------------------------------------------------------=0A=0AAs mentione= d, the calculation starts without problems but after the first SCF cycle th= e process fail with "Error termination in NtrErr"=0A=0AThe problem was fixe= d by removing the "qc" keyword from the keywords line. But Why?=0AAre there= any inconsistency with the use of the QC algorithm and the counterpoise pr= ocedure?=0A=0AThanks again.=0A=0ARegards.=0A=0ADiego=0A=0AUPV-ITQ=0ASpain.*= ************=0A=0A=0A=0A=0A________________________________=0AFrom: Mahmoud= A. A. Ibrahim m.ibrahim|compchem.net =0ATo: "Gome= z, Diego Armando " =0ASent: Fri, April 23, 201= 0 11:43:39 PM=0ASubject: CCL:G: Error termination in NtrErr at MP2 calculat= ion.=0A=0ADear Diego=0AI read your complain about a NtrErr error. This typ= e of errors happens in different cases, one of them as Dave mentioned due t= o space issue, and in this case NMax information should be mentioned in las= t few lines, which is not available in the supported information you gave. = Another possibility is the checkpoint file, what happened is your checkpoin= t file has not be created, or optimization data (for first cycle) has not b= e saved in your checkpoint file. that is what you have got.=0AThere is no t= echnical solve for this error. Just, try to build up your input file again,= save checkpoint file (%chk=3Dfilename.chk) and change its path.=0AIf you g= ot the error again, you would send your input file and we can test it.=0ASi= ncerely;=0AM. Ibrahim=0A=0A=0AOn Thu, Apr 22, 2010 at 9:24 PM, DIEGOI GOMEZ= darkego21]_[yahoo.com wrote:=0A=0AHi Dave, =0A= >thanks for your reply!!=0A>=0A>I'm using Gaussian09 and my system is reall= y small, I'm doing a test with one Pd(II) atom in square planar stereo-chem= istry with two H2O molecules and two OH- groups as ligands interacting with= one H2 molecule.=0A>>-----------------------------------------------------= ---------------------------------------------------------------=0A> 118 b= asis functions, 217 primitive gaussians, 124 cartesian basis functions= =0A> 29 alpha electrons 29 beta electrons=0A>>--------------------= ---------------------------------------------------------------------------= --------------------=0A>Previously I did one MP2 optimization of the system= (without counterpoise) with no problems. So I don't believe=0A> that the E= rror is related with storage capacity (actually, I have done calculation on= bigger systems with more than 300 basis functions). I speculate that It se= ems to be related with the reading of some file or keyword when the second = step starts.=0A>=0A>I forgot to mention that in this particular case the Pd= cluster is fixed (opt=3Dz-matrix) an the optimization is only done on the = H2 coordinates.=0A>=0A>However I have not tried that option (%rwf), I'll gi= ve a look...=0A>=0A>Thanks again..=0A>=0A>=0A>Diego=0A>>UPV-ITQ=0A>>Spain.= =0A>=0A>=0A>=0A>=0A>=0A>=0A________________________________=0A From: "Close= , David M. CLOSED_._mail.etsu.edu" =0A>To: "Gome= z, Diego Armando " =0A>Sent: Thu, April 22, 2010 8:0= 2:19 PM=0A>Subject: CCL: Error termination in NtrErr at MP2 calculation.=0A= >=0A>=0A>>=0A>Diegoi:=0A> This is a common error that means you have excee= ded disc storage=0A>space. This happens with MP2 calculations that require= s a great deal of=0A>scratch disc space for storing integrals. There are c= ommon fixes to this=0A>problem, but it is necessary to tell us about the si= ze of the calculation you=0A>are doing. Like how many heavy atoms, and wha= t program you are=0A>using. Basically a 32 bit machine is limited to 16 Gb= ytes of storage. =0A>Have you tried simple fixes like %rwf=3D =E2=80=A6. = ?=0A> Regards, Dave Close.=0A> =0A>>=0A>>=0A>From:>owner-chemistry+closed= =3D=3Detsu.edu*ccl.net >[mailto:owner-chemistry+closed=3D=3Detsu.edu*ccl.ne= t] On Behalf Of DIEGOI=0A>GOMEZ darkego21 ~ yahoo.com=0A>Sent: Thursday, Ap= ril 22, 2010 9:56 AM=0A>To: Close, David M.=0A>Subject: CCL: Error terminat= ion in NtrErr at MP2 calculation.=0A> =0A>>=0A>Hello there.=0A>=0A>>I'm doi= ng an optimization of a pair of interacting molecules at MP2 level with=0A>= simultaneous counterpoise correction. I'm using two basis set (lanl2dz and= =0A>6-31G**) through the "GEN" keyword. The calculation starts=0A>without = problems, so the first SCF cycle and the second-order perturbation are=0A>a= ccomplished. However, when the next step starts the follow Error is reporte= d:=0A>=0A>>----------------------------------------------------------------= ---------------------------------------------------------------------------= --=0A>> ***** Axes restored to original set *****=0A>> Cartesian Forces: = Max 0.199455160=0A>RMS 0.055013514=0A>> Operation on file out of ra= nge.=0A>>FileIO: IOper=3D 2 IFilNo(1)=3D -522=0A>Len=3D 118=0A>IPo= s=3D 118 Q=3D =0A>47965310131088=0A>=0A>=0A>> dumping /fiocom/, un= it =3D 1 NFiles =3D 98 SizExt=0A>=3D 524288 WInBlk =3D 512=0A>>= =0A>defal =3D T LstWrd =3D 233431552 FType=3D2 FMxFil= =3D10000=0A>=0A>> Number =0A>0 =0A>0 =0A>0 = 0 =0A>0 =0A>0 =0A>0 0=0A>> Base 122= 03972 =0A>390144 495616 =0A>321536 12752384 10698752 =0A>2= 01216 365568=0A>> End 12204032 =0A>402432 527360 =0A>32= 2048 12818944 11614208 =0A>201728 372736=0A>> End1 12204032= =0A>402432 527360 =0A>322048 12818944 11614208 201728 = =0A>372736=0A>> Wr Pntr 12203972 =0A>388608 495616 =0A>321536 = 12533760 10698752 =0A>201216 365568=0A>> Rd Pntr 12203972 = =0A>388608 495616 =0A>321536 12533760 10698752 =0A>201216 = 365568=0A>> Length =0A>60 12288 =0A>31744 =0A>512 = 66560 =0A>915456 =0A>512 7168=0A>=0A>>(...)=0A>>=0A> Err= or termination in=0A>NtrErr:=0A>> NtrErr Called from FileIO.=0A>=0A>>------= ---------------------------------------------------------------------------= -------------------------------------------------------------=0A>=0A>>Thank= s in advance for any sugestion.=0A>=0A>>Diego=0A>>UPV-ITQ=0A>>Spain.=0A> = =0A>=0A=0A=0A-- =0A Mahmoud A. A. Ibrahim =0A = Current Address=0A 7.05, School of Chemistry= ,=0A The University of Manchester,=0A Oxford Road, Manch= ester, M13 9PL, =0A United Kingdom.=0A=0A = Home Address=0A Chemistry Department,=0A = Faculty of Science,=0A Minia University,= =0A Minia 61519,=0A = Egypt. =0A=0A Contact Information=0A Email: m.i= brahim,+,compchem.net=0A Website: www.compchem.net=0A = Fax No.: +20862342601=0A=0A=0A=0A --0-566014898-1272379037=:11399 Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: quoted-printable
Hi again...

Firstly, thanks Ibrahim for your reply.

Well, = after remaking the imput (in this case in cartesians to avoid the ghost ato= ms), I have fixed the problem but I don't have clear why it was the solutio= n.

Here is the problematic imput file:

----------------------= ---------------------------------------------------------------------------= ------------------------
 
%chk=3D/data1/diego/GAU/metals/p= alladium/Pd1hcpx.chk
%mem=3D20GB
%nproc=3D8
# MP2/GENecp geom=3Dco= nnectivity scf=3D(maxcycle=3D500, qc) guess=3Dread counterpoise=3D2 maxdisk= =3D50GB

Title Card Required

0 1
 Pd(Fragment=3D1)&nbs= p;            &= nbsp;  -0.08140700    0.03787500   -0.00549500
 O(Fragment=3D1)      &n= bsp;          -1.97461900 = ;  -0.99338100   -0.06543100
 O(Fragment=3D1) &= nbsp;           &nbs= p;    1.81180500    1.06913100  &nb= sp; 0.05444000
 O(Fragment=3D1)      =             0.864898= 00   -1.70544900    0.09890800
 O(Fragment= =3D1)           &nbs= p;     -1.02771300    1.78119900 &n= bsp; -0.10989800
 H(Fragment=3D1)     &nbs= p;           -2.38699000&= nbsp;  -1.26562000   -0.87355800
 H(Fragment=3D1)      &n= bsp;          -2.46575500 = ;  -1.21329400    0.71409400
 H(Fragment=3D1)&n= bsp;            = ;     2.30294000    1.28904400 &nbs= p; -0.72508400
 H(Fragment=3D1)      =             2.224176= 00    1.34137000    0.86256800
 H(Fra= gment=3D1)           = ;       1.18280000   -1.98870600&nb= sp;   0.95001100
 H(Fragment=3D1)    =              -1= .42728100    2.11870900    0.68515200
 H(Fragment=3D2)      &nb= sp;           3.82319200&= nbsp;  -1.61126300   -0.66318300
 H(Fragment=3D2)&nb= sp;            =      3.09668700   -1.62449400   -0.= 52137500

 1 4 1.0 5 1.0
 2 6 1.0 7 1.0
 3 8 1.0= 9 1.0
 4 10 1.0
 5 11 1.0
 6
 7
 8=
 9
 10
 11
 12
 13

O H 06-31G**
****
Pd 0
lanl2dz
****

Pd 0
lanl2dz

<= /div>



------------------------------------------------------------= ----------------------------------------------------------------

As = mentioned, the calculation starts without problems but after the first SCF cycle the process fail with "Error termination in NtrErr"

The probl= em was fixed by removing the "qc" keyword from the keywords line. But Why?<= br>Are there any inconsistency with the use of the QC algorithm and the cou= nterpoise procedure?

Thanks again.

Regards.

Diego
<= div>

=0AUPV-ITQ
=0ASpain.

=0A= =0A
=0A=0A
=0A=0A*************


From= : Mahmoud A. A. Ibrahim m.ibrahim|compchem.net <owner-chemist= ry{=}ccl.net>
To: "Gom= ez, Diego Armando " <darkego21{=}yahoo.com>
Sent: Fri, April 23, 2010 11:43:39 PMSubject: CCL:G: Error ter= mination in NtrErr at MP2 calculation.

Dear Diego
I read your complain about a NtrErr  error. This type of errors happens in different cases= , one of them as Dave mentioned due to space issue, and in this case NMax i= nformation should be mentioned in last few lines, which is not available in= the supported information you gave. Another possibility is the checkpoint = file, what happened is your checkpoint file has not be created, or optimiza= tion data (for first cycle) has not be saved in your checkpoint file. that = is what you have got.
=0A
There is no technical solve for = this error. Just, try to build up your input file again, save checkpoint fi= le (%chk=3Dfilename.chk) and change its path.
=0A=
If you g= ot the error again, you would send your input file and we can test it.
=0A
Sincerely;
=0A
M. Ibrahim=
=0A

On Thu, Apr 22, 2010 at= 9:24 PM, DIEGOI GOMEZ darkego21]_[yahoo.com <owner-chemistry,+,ccl.net>= wrote:
=0A
= Hi Dave,
thanks for your reply!!

I'm using Gaussian09 and my sys= tem is really small, I'm doing a test with one Pd(II) atom in square planar= stereo-chemistry with two H2O molecules and two OH- groups as ligands inte= racting with one H2 molecule.
=0A---------------------------------------= ---------------------------------------------------------------------------= --
   118 basis functions,   217 primitive gaussians= ,   124 cartesian basis functions
    29 alpha = electrons       29 beta electrons
=0A-----= ---------------------------------------------------------------------------= -----------------------------------
Previously I did one MP2 optimizatio= n of the system (without counterpoise) with no problems. So I don't believe= =0A that the Error is related with storage capacity (actually, I have done = calculation on bigger systems with more than 300 basis functions). I specul= ate that It seems to be related with the reading of some file or keyword wh= en the second step starts.
=0A
I forgot to mention that in this parti= cular case the Pd cluster is fixed (opt=3Dz-matrix) an the optimization is = only done on the H2 coordinates.

However I have not tried that optio= n (%rwf), I'll give a look...
=0A
Thanks again..

Diego
=0AUPV-ITQ
=0ASpain.

=0A=0A=0A=0A
=0A=0A




=0AFrom: "Close, David M. CLOSED_._mail.etsu.edu" <owner-chem= istry]~[ccl.n= et>
=0ATo: "Gome= z, Diego Armando " <darkego21]~[yahoo.com>
Sent: Thu, April 22, 2010 8:02:19 PM
=0ASubject: CCL: Error termination in NtrE= rr at MP2 calculation.

=0A=0A=0A=0A =0A =0A=0A=0A=0A=0A
= =0A=0A

Diegoi:

=0A=0A

  This is a common error th= at means you have exceeded disc storage=0Aspace.  This happens with MP= 2 calculations that requires a great deal of=0Ascratch disc space for stori= ng integrals.  There are common fixes to this=0Aproblem, but it is nec= essary to tell us about the size of the calculation you=0Aare doing.  = Like how many heavy atoms, and what program you are=0Ausing.  Basicall= y a 32 bit machine is limited to 16 Gbytes of storage. =0AHave you tri= ed simple fixes like %rwf=3D   =E2=80=A6. ?

=0A=0A

 

=0A= =0A
=0A=0A
= =0A=0A

From:=0Aowner-chemistry+closed=3D=3Detsu.edu*ccl.net=0A[ma= ilto:owner-chemistry+closed= =3D=3Det= su.edu*cc= l.net] On Behalf Of DIEGOI=0AGOMEZ darkego21 ~ yahoo.com
=0ASent:= Thursday, April 22, 2010 9:56 AM
=0ATo: Close, David M.
= =0ASubject: CCL: Error termination in NtrErr at MP2 calculation.

=0A=0A
=0A=0A
=0A=0A

 

= =0A=0A
=0A=0A

Hello there.
=0A
=0AI'm do= ing an optimization of a pair of interacting molecules at MP2 level with=0A= simultaneous counterpoise correction. I'm using two basis set (lanl2dz and= =0A6-31G**) through the "GEN" keyword.  The calculation starts=0Awitho= ut problems, so the first SCF cycle and the second-order perturbation are= =0Aaccomplished. However, when the next step starts the follow Error is rep= orted:
=0A
=0A-------------------------------------------------------= ---------------------------------------------------------------------------= -----------
=0A  ***** Axes restored to original set *****
=0A&n= bsp;Cartesian Forces:  Max     0.199455160=0ARMS&n= bsp;    0.055013514
=0A Operation on file out of ran= ge.
=0AFileIO: IOper=3D 2 IFilNo(1)=3D  -522=0ALen=3D  &n= bsp;      118=0AIPos=3D    &nb= sp;    118 Q=3D  =0A47965310131088
=0A
=0A=0A dumping /fiocom/, unit =3D 1 NFiles =3D    98 Siz= Ext=0A=3D    524288 WInBlk =3D     =   512
=0A         &nbs= p;        =0Adefal =3D T LstWrd =3D=    233431552 FType=3D2 FMxFil=3D10000
=0A
=0A Number&n= bsp;         =0A0  &= nbsp;      =0A0     =     =0A0        = ;  0         =0A0 &n= bsp;       =0A0    &= nbsp;    =0A0       =    0
=0A Base      12203972 = ;   =0A390144     495616  &nbs= p; =0A321536   12752384   10698752  &nbs= p; =0A201216     365568
=0A End  = ;     12204032    =0A402432 &n= bsp;   527360    =0A322048   128189= 44   11614208    =0A201728   &= nbsp; 372736
=0A End1      12204032 &= nbsp;  =0A402432     527360   =  =0A322048   12818944   11614208   =   201728    =0A372736
=0A Wr Pntr &nb= sp; 12203972    =0A388608     49561= 6    =0A321536   12533760   1069875= 2    =0A201216     365568
=0A&nb= sp;Rd Pntr   12203972    =0A388608  = ;   495616    =0A321536   12533760&= nbsp;  10698752    =0A201216   &nbs= p; 365568
=0A Length        = ; =0A60      12288    &nb= sp;=0A31744       =0A512  &nbs= p;   66560    =0A915456   &nbs= p;   =0A512       7168
=0A<= br>=0A(...)

=0A=0A
=0A=0A

 Err= or termination in=0ANtrErr:
=0A NtrErr Called from FileIO.
=0A=0A----------------------------------------------------------------------= ------------------------------------------------------------------------=0A
=0AThanks in advance for any sugestion.
=0A
=0ADiego
=0AUP= V-ITQ
=0ASpain.

=0A=0A
=0A=0A
=0A=0A

 

=0A=0A
=0A=0A
=0A

=0A=0A =



--
    &n= bsp;            Mahmoud A. A. Ibrahim   =      
              =         Current Address
       =         7.05, School of Chemistry,
    &= nbsp;        The University of Manchester,
=0A  = ;       Oxford Road, Manchester, M13 9PL,
   =                   United King= dom.

                 =      Home Address
          &n= bsp;      Chemistry Department,
      &nb= sp;             Faculty of Science,
 = ;                     &nb= sp;Minia University,
=0A              = ;             Minia 61519,
    =                      = ;      Egypt.

          &n= bsp;         Contact Information
    &nbs= p;     Email: m.i= brahim,+,compchem.net
=0A             =  Website: www.compchem.net
          &nbs= p;       Fax No.: +20862342601
=0A
=0A
= =0A

=0A=0A --0-566014898-1272379037=:11399--