From owner-chemistry@ccl.net Mon Aug 12 07:44:00 2013 From: "Shaumik Ray rayshaumik * gmail.com" To: CCL Subject: CCL:G: Severe Error Message # 2070 in Gaussian09 Software Message-Id: <-49072-130812004559-29310-tFyHmGF6P5syLTyRSxJAtg*server.ccl.net> X-Original-From: "Shaumik Ray" Date: Mon, 12 Aug 2013 00:45:57 -0400 Sent to CCL by: "Shaumik Ray" [rayshaumik-*-gmail.com] am simulating some organic molecules (Cyanobenzaldehyde Isomers) with Gaussian09 and GaussView simulations. I bought the software a couple of months back. But I am getting some errors repeatedly for basis sets. I am basically drawing the full crystal structures. But when I am running simulations, its giving a Severe Error Message # 2070. Its giving " GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Out-of-memory error in routine Optmz1 (IEnd= 138347347 MxCore= 33554432) Use %mem=132MW to provide the minimum amount of memory required to complete this step. Error termination via Lnk1e in C:\G09W\l103.exe at Mon Aug 12 09:20:53 2013. Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 " So, basically it seems a memory issue but I am not being able to resolve. Any suggestions would be highly appreciated Thanks From owner-chemistry@ccl.net Mon Aug 12 18:45:01 2013 From: "Philippe Bourassa philippe.bourassa###gmail.com" To: CCL Subject: CCL:G: Severe Error Message # 2070 in Gaussian09 Software Message-Id: <-49073-130812140354-32446-iMsFkmoTzocQYFvDluq9eA#server.ccl.net> X-Original-From: Philippe Bourassa Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=us-ascii Date: Mon, 12 Aug 2013 14:03:34 -0400 Mime-Version: 1.0 (1.0) Sent to CCL by: Philippe Bourassa [philippe.bourassa _ gmail.com] Gaussian doesn't do crystal structures very well from my experience. There is also a very small memory limiy if you are using the 32 bit version of g09. Care to post your input file? On 2013-08-12, at 00:45, "Shaumik Ray rayshaumik * gmail.com" wrote: > > Sent to CCL by: "Shaumik Ray" [rayshaumik-*-gmail.com] > am simulating some organic molecules (Cyanobenzaldehyde Isomers) with > Gaussian09 and GaussView simulations. I bought the software a couple of > months back. > > But I am getting some errors repeatedly for basis sets. I am basically > drawing the full crystal structures. But when I am running simulations, its > giving a Severe Error Message # 2070. > > Its giving " > GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad > Berny optimization. > Initialization pass. > Out-of-memory error in routine Optmz1 (IEnd= 138347347 MxCore= > 33554432) > Use %mem=132MW to provide the minimum amount of memory required to complete > this step. > Error termination via Lnk1e in C:\G09W\l103.exe at Mon Aug 12 09:20:53 2013. > Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. > File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= > 1 > " > > So, basically it seems a memory issue but I am not being able to resolve. > > Any suggestions would be highly appreciated > > Thanks> > From owner-chemistry@ccl.net Mon Aug 12 20:22:00 2013 From: "Mark Zottola mzottola!^!gmail.com" To: CCL Subject: CCL:G: Severe Error Message # 2070 in Gaussian09 Software Message-Id: <-49074-130812201924-5275-Y56+/AWJmGoqsypHUpzYFQ[]server.ccl.net> X-Original-From: Mark Zottola Content-Type: multipart/alternative; boundary=047d7b6d815e240e6e04e3c931d0 Date: Mon, 12 Aug 2013 20:19:19 -0400 MIME-Version: 1.0 Sent to CCL by: Mark Zottola [mzottola|gmail.com] --047d7b6d815e240e6e04e3c931d0 Content-Type: text/plain; charset=ISO-8859-1 "132MW needed to complete this step" In this day and age, this is like saying you need 2 bucks to buy a starbucks coffee - no big deal. Even if running on a 32 bit machine, you should have access 2GB memory. But there is not enough information to really give a good answer - if running mp2 is there enough of a scratch disk and has this guy attempted to optimize disk and memory to accommodate his system? But at face value this seems to be a memory issue only. Add more memory to the memory call in his input deck and he should be fine - though upgrading to a 64 bit OS to utilize more of his machine's memory would be an obvious first step to better performance, etc. On Mon, Aug 12, 2013 at 8:16 PM, Mark Zottola wrote: > "132MW needed to complete this step" > > In this day and age, this is like saying you need 2 bucks to buy a > starbucks coffee - no big deal. Even if running on a 32 bit machine, you > should have 2GB memory. > > But there is not enough information to really give a good answer - if > running mp2 is there enough of a scratch disk and has this guy attempted to > optimize disk and memory to accommodate his system? > > But at face value this seems to be a memory issue only. Add more memory > and he should be fine - though upgrading to a 64 bit OS to use more memory > would be an obvious first step to better performance, etc. > > > On Mon, Aug 12, 2013 at 2:03 PM, Philippe Bourassa philippe.bourassa### > gmail.com wrote: > >> >> Sent to CCL by: Philippe Bourassa [philippe.bourassa _ gmail.com] >> Gaussian doesn't do crystal structures very well from my experience. >> There is also a very small memory limiy if you are using the 32 bit version >> of g09. >> >> Care to post your input file? >> >> On 2013-08-12, at 00:45, "Shaumik Ray rayshaumik * gmail.com" >> wrote: >> >> > >> > Sent to CCL by: "Shaumik Ray" [rayshaumik-*-gmail.com] >> > am simulating some organic molecules (Cyanobenzaldehyde Isomers) with >> > Gaussian09 and GaussView simulations. I bought the software a couple of >> > months back. >> > >> > But I am getting some errors repeatedly for basis sets. I am basically >> > drawing the full crystal structures. But when I am running simulations, >> its >> > giving a Severe Error Message # 2070. >> > >> > Its giving " >> > GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad >> > Berny optimization. >> > Initialization pass. >> > Out-of-memory error in routine Optmz1 (IEnd= 138347347 MxCore= >> > 33554432) >> > Use %mem=132MW to provide the minimum amount of memory required to >> complete >> > this step. >> > Error termination via Lnk1e in C:\G09W\l103.exe at Mon Aug 12 09:20:53 >> 2013. >> > Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. >> > File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 >> Scr= >> > 1 >> > " >> > >> > So, basically it seems a memory issue but I am not being able to >> resolve. >> > >> > Any suggestions would be highly appreciated >> > >> > Thanks>> >> >> > --047d7b6d815e240e6e04e3c931d0 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
"132MW needed to complete this step"

In this day and age, this is like saying you need 2 bucks to buy a starbuck= s coffee - no big deal. =A0Even if running on a 32 bit machine, you should = have access 2GB memory.

But th= ere is not enough information to really give a good answer - if running mp2= is there enough of a scratch disk and has this guy attempted to optimize d= isk and memory to accommodate his system?

But at face value this= seems to be a memory issue only. =A0Add more memory to the memory call in = his input deck and he should be fine - though upgrading to a 64 bit OS to u= tilize more of his machine's memory would be an obvious first step to b= etter performance, etc.


On Mon,= Aug 12, 2013 at 8:16 PM, Mark Zottola <mzottola _ gmail.com>= wrote:
"132MW needed to compl= ete this step"

In this day and age, this is like sa= ying you need 2 bucks to buy a starbucks coffee - no big deal. =A0Even if r= unning on a 32 bit machine, you should have 2GB memory.

But there is not enough information to really give a go= od answer - if running mp2 is there enough of a scratch disk and has this g= uy attempted to optimize disk and memory to accommodate his system?

But at face value this seems to be a memory issue only.= =A0Add more memory and he should be fine - though upgrading to a 64 bit OS= to use more memory would be an obvious first step to better performance, e= tc.

On Mon, Aug 12, 2013 at 2:03 PM, Philippe = Bourassa philippe.bourassa###gmail.com <owner-chemistry _ ccl.net> wrote:

Sent to CCL by: Philippe Bourassa [philippe.bourassa _ gmail.com]
Gaussian doesn't do crystal structures very well from my experience. Th= ere is also a very small memory limiy if you are using the 32 bit version o= f g09.

Care to post your input file?

On 2013-08-12, at 00:45, "Shaumik Ray rayshaumik * gmail.com" <owner-chemistry]^[ccl.net> wrote:

>
> Sent to CCL by: "Shaumik =A0Ray" [rayshaumik-*-gmail.com]
> am simulating some organic molecules (Cyanobenzaldehyde Isomers) with<= br> > Gaussian09 and GaussView simulations. I bought the software a couple o= f
> months back.
>
> But I am getting some errors repeatedly for basis sets. I am basically=
> drawing the full crystal structures. But when I am running simulations= , its
> giving a Severe Error Message # 2070.
>
> Its giving "
> GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGr= ad
> Berny optimization.
> Initialization pass.
> Out-of-memory error in routine Optmz1 (IEnd=3D =A0 =A0 138347347 MxCor= e=3D
> 33554432)
> Use %mem=3D132MW to provide the minimum amount of memory required to c= omplete
> this step.
> Error termination via Lnk1e in C:\G09W\l103.exe at Mon Aug 12 09:20:53= 2013.
> Job cpu time: =A00 days =A00 hours =A00 minutes 17.0 seconds.
> File lengths (MBytes): =A0RWF=3D =A0 =A0 =A05 Int=3D =A0 =A0 =A00 D2E= =3D =A0 =A0 =A00 Chk=3D =A0 =A0 =A01 Scr=3D
> 1
> "
>
> So, basically it seems a memory issue but I am not being able to resol= ve.
>
> Any suggestions would be highly appreciated
>
> Thanks>
>



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--047d7b6d815e240e6e04e3c931d0-- From owner-chemistry@ccl.net Mon Aug 12 22:05:00 2013 From: "Mehboob Alam mehboob.cu{}gmail.com" To: CCL Subject: CCL:G: Severe Error Message # 2070 in Gaussian09 Software Message-Id: <-49075-130812121401-17060-o90YkdSXPhvhdh9ZyuBxxw^_^server.ccl.net> X-Original-From: Mehboob Alam Content-Type: multipart/alternative; boundary=089e013a2746f9ad4404e3c26824 Date: Mon, 12 Aug 2013 09:13:51 -0700 MIME-Version: 1.0 Sent to CCL by: Mehboob Alam [mehboob.cu=-=gmail.com] --089e013a2746f9ad4404e3c26824 Content-Type: text/plain; charset=ISO-8859-1 Hi Use %mem=2GB before your route section. And if requires more then give some more memory. Hope it will help. Regards Mehboob On Sun, Aug 11, 2013 at 9:45 PM, Shaumik Ray rayshaumik * gmail.com < owner-chemistry++ccl.net> wrote: > > Sent to CCL by: "Shaumik Ray" [rayshaumik-*-gmail.com] > am simulating some organic molecules (Cyanobenzaldehyde Isomers) with > Gaussian09 and GaussView simulations. I bought the software a couple of > months back. > > But I am getting some errors repeatedly for basis sets. I am basically > drawing the full crystal structures. But when I am running simulations, its > giving a Severe Error Message # 2070. > > Its giving " > GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad > Berny optimization. > Initialization pass. > Out-of-memory error in routine Optmz1 (IEnd= 138347347 MxCore= > 33554432) > Use %mem=132MW to provide the minimum amount of memory required to > complete > this step. > Error termination via Lnk1e in C:\G09W\l103.exe at Mon Aug 12 09:20:53 > 2013. > Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. > File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 > Scr= > 1 > " > > So, basically it seems a memory issue but I am not being able to resolve. > > Any suggestions would be highly appreciated > > Thanks> > > --089e013a2746f9ad4404e3c26824 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Hi

Use=A0
%mem=3D2GB
before your rou= te section. And if requires more then give some more memory.

=
Hope it will help.

Regards
Me= hboob

On Sun, Aug 11, 2013 at 9:45 PM, S= haumik Ray rayshaumik * gmail.com <= owner-chemistry++ccl.net> wrote:

Sent to CCL by: "Shaumik =A0Ray" [rayshaumik-*-gmail.com]
am simulating some organic molecules (Cyanobenzaldehyde Isomers) with
Gaussian09 and GaussView simulations. I bought the software a couple of
months back.

But I am getting some errors repeatedly for basis sets. I am basically
drawing the full crystal structures. But when I am running simulations, its=
giving a Severe Error Message # 2070.

Its giving "
=A0GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad=
=A0Berny optimization.
=A0Initialization pass.
=A0Out-of-memory error in routine Optmz1 (IEnd=3D =A0 =A0 138347347 MxCore= =3D
33554432)
=A0Use %mem=3D132MW to provide the minimum amount of memory required to com= plete
this step.
=A0Error termination via Lnk1e in C:\G09W\l103.exe at Mon Aug 12 09:20:53 2= 013.
=A0Job cpu time: =A00 days =A00 hours =A00 minutes 17.0 seconds.
=A0File lengths (MBytes): =A0RWF=3D =A0 =A0 =A05 Int=3D =A0 =A0 =A00 D2E=3D= =A0 =A0 =A00 Chk=3D =A0 =A0 =A01 Scr=3D
1
"

So, basically it seems a memory issue but I am not being able to resolve.
Any suggestions would be highly appreciated

Thanks



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--089e013a2746f9ad4404e3c26824--