From owner-chemistry@ccl.net Mon May 20 00:28:01 2019 From: "Uche Anene uche[]uconn.edu" To: CCL Subject: CCL:G: Gaussian 09: Error termination in NtrErr: NtrErr called from FIOCnC. Message-Id: <-53742-190520001528-27860-q5tQvZ9/3t5wwdiVg9F/3Q\a/server.ccl.net> X-Original-From: Uche Anene Content-Type: multipart/alternative; boundary="Apple-Mail=_64FD98D1-7351-4233-9E6C-00BAF06DB31F" Date: Mon, 20 May 2019 00:14:26 -0400 Mime-Version: 1.0 (Mac OS X Mail 12.2 \(3445.102.3\)) Sent to CCL by: Uche Anene [uche:uconn.edu] --Apple-Mail=_64FD98D1-7351-4233-9E6C-00BAF06DB31F Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=us-ascii Hi Pablo, Is your calculation/run quitting in less than a minute? It might be = having a problem finding what it needs in the chk file. If the = calculation is not too computationally expensive, re-rerun and run opt = and freq together.=20 Ex: # opt freq rb3lyp/6-31g(d,p) Sometimes I encounter problems running optimizations and frequency = calculations separately, so I run them together. =46rom the output you = will see when the optimization calculation converges and when frequency = calculation converges. If you have the disk space, you can add #p opt freq rb3lyp/6-31g(d,p). #p gives a more detailed output, especially good for troubleshooting. Happy computing, Uche Uche Anene Ph.D. Student University of Connecticut (UConn) Innovation Partnership Building (IPB) 159 Discovery Drive Storrs, CT 06269 http://alpay.ims.uconn.edu www.linkedin.com/in/uche-anene =20= > On May 19, 2019, at 8:23 PM, Pablo F. Corregidor = pfcorregidor*|*gmail.com wrote: >=20 >=20 > Sent to CCL by: "Pablo F. Corregidor" [pfcorregidor%x%gmail.com] > Dear all, >=20 > I performed an ONIOM calculation of a zeolite cluster by ONIOM=20 > methodology (wb97xd/6-31g(d,p):am1) using Gaussian 09 version 9.5=20 > revision D.01. Optimization run and finished OK but when trying with = Freq=20 > calculation I obtained an error message. >=20 > Here is the input file: >=20 > %nprocshared=3D4 > %nprocs=3D4 > %chk=3DC:\Users\pfcor\Desktop\cluster-72T\wB97XD 6-31G(dp)=20 > AM1\freq4\cluster72t.chk > # freq oniom(wb97xd/6-31g(d,p):am1) >=20 > title... >=20 > 0 1 0 1 0 1 > .. >=20 > an here are the last lines from the output file: >=20 > ..=20 > dumping /fiocom/, unit =3D 3 NFiles =3D 1 SizExt =3D 524288 = WInBlk =3D =20 > 512 > defal =3D T LstWrd =3D 67072 FType=3D2 = FMxFil=3D10000 >=20 > Number 0 > Base 20480 > End 67072 > End1 67072 > Wr Pntr 20480 > Rd Pntr 20480 > Length 46592 > Error termination in NtrErr: > NtrErr called from FIOCnC. >=20 > Ive tryied increasing the %mem but still have the same result.=20 > Is there any solution for this problem? > Kind Regards >=20 >=20 >=20 > -=3D This is automatically added to each message by the mailing script = =3D- > To recover the email address of the author of the message, please = change>=20> = https://nam01.safelinks.protection.outlook.com/?url=3Dhttp%3A%2F%2Fwww.ccl= .net%2Fcgi-bin%2Fccl%2Fsend_ccl_message&data=3D02%7C01%7Cuche%40uconn.= edu%7C1ac103a0e81c4a8f204008d6dccb0e3e%7C17f1a87e2a254eaab9df9d439034b080%= 7C0%7C0%7C636939162031984252&sdata=3Dj10lkxYg39YOHta0bpZ4smow8KlIC3jpV= y4lu%2B7d9%2BY%3D&reserved=3D0 >=20> = https://nam01.safelinks.protection.outlook.com/?url=3Dhttp%3A%2F%2Fwww.ccl= .net%2Fcgi-bin%2Fccl%2Fsend_ccl_message&data=3D02%7C01%7Cuche%40uconn.= edu%7C1ac103a0e81c4a8f204008d6dccb0e3e%7C17f1a87e2a254eaab9df9d439034b080%= 7C0%7C0%7C636939162031984252&sdata=3Dj10lkxYg39YOHta0bpZ4smow8KlIC3jpV= y4lu%2B7d9%2BY%3D&reserved=3D0 >=20 > Subscribe/Unsubscribe:=20 > = https://nam01.safelinks.protection.outlook.com/?url=3Dhttp%3A%2F%2Fwww.ccl= .net%2Fchemistry%2Fsub_unsub.shtml&data=3D02%7C01%7Cuche%40uconn.edu%7= C1ac103a0e81c4a8f204008d6dccb0e3e%7C17f1a87e2a254eaab9df9d439034b080%7C0%7= C0%7C636939162031984252&sdata=3DQUAs5W%2FxJFvI%2Fp1Ut55dJQB2g7T%2BDAgR= 70O%2Bfn7Yrr4%3D&reserved=3D0 >=20 > Before posting, check wait time at: = https://nam01.safelinks.protection.outlook.com/?url=3Dhttp%3A%2F%2Fwww.ccl= .net&data=3D02%7C01%7Cuche%40uconn.edu%7C1ac103a0e81c4a8f204008d6dccb0= e3e%7C17f1a87e2a254eaab9df9d439034b080%7C0%7C0%7C636939162031994246&sd= ata=3DpyuFiRUSECxW6Nxe%2BDQiMP4gOhhqlZxHC59Ye%2BqwsNw%3D&reserved=3D0 >=20 > Job: = https://nam01.safelinks.protection.outlook.com/?url=3Dhttp%3A%2F%2Fwww.ccl= .net%2Fjobs&data=3D02%7C01%7Cuche%40uconn.edu%7C1ac103a0e81c4a8f204008= d6dccb0e3e%7C17f1a87e2a254eaab9df9d439034b080%7C0%7C0%7C636939162031994246= &sdata=3D13qb8LuvEQP09R4ImoHd%2B%2FGvSA6D7S58zwHZEoqUnF4%3D&reserv= ed=3D0=20 > Conferences: = https://nam01.safelinks.protection.outlook.com/?url=3Dhttp%3A%2F%2Fserver.= ccl.net%2Fchemistry%2Fannouncements%2Fconferences%2F&data=3D02%7C01%7C= uche%40uconn.edu%7C1ac103a0e81c4a8f204008d6dccb0e3e%7C17f1a87e2a254eaab9df= 9d439034b080%7C0%7C0%7C636939162031994246&sdata=3DIC54BUn90Burs4Rseerk= S%2BsGaSDVzk5zYdIMRQNVW88%3D&reserved=3D0 >=20 > Search Messages: = https://nam01.safelinks.protection.outlook.com/?url=3Dhttp%3A%2F%2Fwww.ccl= .net%2Fchemistry%2Fsearchccl%2Findex.shtml&data=3D02%7C01%7Cuche%40uco= nn.edu%7C1ac103a0e81c4a8f204008d6dccb0e3e%7C17f1a87e2a254eaab9df9d439034b0= 80%7C0%7C0%7C636939162031994246&sdata=3DXOzlqcJfOJuj%2Bb2%2Bq5v8Y7L8ES= l3mKpUPSSbiFAjSmU%3D&reserved=3D0 >=20> = https://nam01.safelinks.protection.outlook.com/?url=3Dhttp%3A%2F%2Fwww.ccl= .net%2Fspammers.txt&data=3D02%7C01%7Cuche%40uconn.edu%7C1ac103a0e81c4a= 8f204008d6dccb0e3e%7C17f1a87e2a254eaab9df9d439034b080%7C0%7C0%7C6369391620= 31994246&sdata=3DHu6ID7AAG5h%2Bg0XYUnLsbtKAFOoXxuOn3OQCtMAXDXE%3D&= reserved=3D0 >=20 > RTFI: = https://nam01.safelinks.protection.outlook.com/?url=3Dhttp%3A%2F%2Fwww.ccl= .net%2Fchemistry%2Faboutccl%2Finstructions%2F&data=3D02%7C01%7Cuche%40= uconn.edu%7C1ac103a0e81c4a8f204008d6dccb0e3e%7C17f1a87e2a254eaab9df9d43903= 4b080%7C0%7C0%7C636939162031994246&sdata=3DxGldz3DBZs4nium3XmdRq4njPrB= J29SggLZI4tuvRog%3D&reserved=3D0 >=20 >=20 --Apple-Mail=_64FD98D1-7351-4233-9E6C-00BAF06DB31F Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=us-ascii Hi = Pablo,

Is your = calculation/run quitting in less than a minute? It might be having a = problem finding what it needs in the chk file. If the calculation is not = too computationally expensive, re-rerun and run opt and freq = together. 
Ex:

# opt freq rb3lyp/6-31g(d,p)

Sometimes I = encounter problems running optimizations and frequency calculations = separately, so I run them together. =46rom the output you will see when = the optimization calculation converges and when frequency calculation = converges. If you have the disk space, you can add

#p opt freq = rb3lyp/6-31g(d,p).

#p gives a more detailed output, especially good for = troubleshooting.

Happy computing,

Uche




Uche = Anene
Ph.D. = Student
University of Connecticut (UConn)
Innovation Partnership = Building (IPB)
159 Discovery = Drive
Storrs, CT 06269
http://alpay.ims.uconn.edu
www.linkedin.com/in/uche-anene 





On May 19, 2019, at 8:23 PM, Pablo F. Corregidor = pfcorregidor*|*gmail.com = <owner-chemistry|-|ccl.net> wrote:


Sent to CCL by: "Pablo F. Corregidor" [pfcorregidor%x%gmail.com]
Dear = all,

I performed an ONIOM calculation of a = zeolite cluster by ONIOM
methodology = (wb97xd/6-31g(d,p):am1) using Gaussian 09 version 9.5
revision D.01. Optimization run and finished OK but when = trying with Freq
calculation I obtained an error = message.

Here is the input file:

%nprocshared=3D4
%nprocs=3D4
%chk=3DC:\Users\pfcor\Desktop\cluster-72T\wB97XD 6-31G(dp) =
AM1\freq4\cluster72t.chk
# freq = oniom(wb97xd/6-31g(d,p):am1)

title...

0 1 0 1 0 1
..

an here are the last lines from the output file:

..
dumping /fiocom/, unit =3D 3 = NFiles =3D     1 SizExt =3D    524288 = WInBlk =3D       
512
=             &n= bsp;     defal =3D T LstWrd =3D =       67072 FType=3D2 FMxFil=3D10000

Number =             &n= bsp;0
Base =            20480 End =             67= 072
End1 =            67072 Wr Pntr =         20480
Rd = Pntr         20480
= Length          46592
Error termination in NtrErr:
NtrErr called = > from FIOCnC.

Ive tryied increasing the %mem = but still have the same result.
Is there any solution for = this problem?
Kind Regards



-=3D This is automatically added to each = message by the mailing script =3D-
To recover the email = address of the author of the message, please change
the = strange characters on the top line to the |-| sign. You can also

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= --Apple-Mail=_64FD98D1-7351-4233-9E6C-00BAF06DB31F-- From owner-chemistry@ccl.net Mon May 20 01:49:00 2019 From: "Mark Zottola mzottola(a)gmail.com" To: CCL Subject: CCL: CPMD issue Message-Id: <-53743-190520014735-16524-yRqAEb8cATYI5YmnFdSa7w _ server.ccl.net> X-Original-From: Mark Zottola Content-Type: multipart/alternative; boundary="00000000000092608605894b441b" Date: Mon, 20 May 2019 14:47:20 +0900 MIME-Version: 1.0 Sent to CCL by: Mark Zottola [mzottola:+:gmail.com] --00000000000092608605894b441b Content-Type: text/plain; charset="UTF-8" I realize the CPMD mailing list is the beter place to go with this. However after 10 days and no response, i am slightly desperate. I am having trouble compiling CPMD. Yes I have gone through the archives and a google search. All to no avail. Is there anyone out there who would be willing to contact me offline about this? I have no desire to add unnecessary posts to this list (and yes i realize I am already borderline). Thank you. --00000000000092608605894b441b Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
I r= ealize the CPMD mailing list is the beter place to go with this.=C2=A0 Howe= ver after 10 days and no response, i am slightly desperate.

I am having trouble compiling CPMD.=C2= =A0 Yes I have gone through the archives and a google search.=C2=A0 All to = no avail.
Is th= ere anyone out there who would be willing to contact me offline about this?= =C2=A0 I have no desire to add unnecessary posts to this list (and yes i re= alize I am already borderline).

Thank you.
--00000000000092608605894b441b-- From owner-chemistry@ccl.net Mon May 20 13:34:01 2019 From: "Mo Fateh mo.fateh##yahoo.com" To: CCL Subject: CCL: Restart Gen Job Message-Id: <-53744-190520124018-21332-O9ysyl4MqTBhSwjwy5hQ+g_._server.ccl.net> X-Original-From: "Mo Fateh" Date: Mon, 20 May 2019 12:40:17 -0400 Sent to CCL by: "Mo Fateh" [mo.fateh(_)yahoo.com] Dear CCLers I am working on Iodo-aromtic compound. The job has been stoped by electricity problem. Now I want to restart the job. I can restart the Single-basis set job but What I can do in the case of the mixed basis set? The input file here: %chk=D:\A.chk %mem=1GB # opt empiricaldispersion=gd3 m062x/gen pseudo=read Title Card Required 0 1 Molecular specification I 0 SDD **** N C H 0 6-31G* **** I 0 SDD With thanks, Mo From owner-chemistry@ccl.net Mon May 20 16:08:00 2019 From: "Uche Anene uche**uconn.edu" To: CCL Subject: CCL:G: Restart Gen Job Message-Id: <-53745-190520155103-16030-CsH4m55u+UQcb7P3ZcTjkQ__server.ccl.net> X-Original-From: Uche Anene Content-Type: multipart/alternative; boundary="Apple-Mail=_19B8D63A-F77A-4E6C-8AA0-FBB5B0A0FB9C" Date: Mon, 20 May 2019 15:50:00 -0400 Mime-Version: 1.0 (Mac OS X Mail 12.2 \(3445.102.3\)) Sent to CCL by: Uche Anene [uche^_^uconn.edu] --Apple-Mail=_19B8D63A-F77A-4E6C-8AA0-FBB5B0A0FB9C Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=us-ascii Hi Mo, Assuming you are using Gaussian,=20 # opt=3Drestart empiricaldispersion=3Dgd3 m062x/gen pseudo=3Dread Happy computing, Uche Anene Ph.D. Student University of Connecticut (UConn) Innovation Partnership Building (IPB) 159 Discovery Drive Storrs, CT 06269 http://alpay.ims.uconn.edu www.linkedin.com/in/uche-anene =20= > On May 20, 2019, at 12:40 PM, Mo Fateh mo.fateh##yahoo.com = wrote: >=20 >=20 > Sent to CCL by: "Mo Fateh" [mo.fateh(_)yahoo.com] > Dear CCLers >=20 > I am working on Iodo-aromtic compound. The job has been stoped by=20 > electricity problem. Now I want to restart the job. I can restart the=20= > Single-basis set job but What I can do in the case of the mixed basis=20= > set? The input file here:=20 >=20 > %chk=3DD:\A.chk > %mem=3D1GB > # opt empiricaldispersion=3Dgd3 m062x/gen pseudo=3Dread >=20 > Title Card Required >=20 > 0 1 > Molecular specification=20 >=20 > I 0 > SDD > **** > N C H 0 > 6-31G* > **** >=20 > I 0 > SDD >=20 >=20 > With thanks, > Mo >=20 >=20 >=20 > -=3D This is automatically added to each message by the mailing script = =3D- > To recover the email address of the author of the message, please = change>=20> = https://nam01.safelinks.protection.outlook.com/?url=3Dhttp%3A%2F%2Fwww.ccl= .net%2Fcgi-bin%2Fccl%2Fsend_ccl_message&data=3D02%7C01%7Cuche%40uconn.= edu%7C91be44d074a64c8eba6508d6dd502d5d%7C17f1a87e2a254eaab9df9d439034b080%= 7C0%7C0%7C636939733784438975&sdata=3DPRmxldTyNm92bqn9G15W%2BU6ZB70%2Fv= cl6D9wDSNwET60%3D&reserved=3D0 >=20> = https://nam01.safelinks.protection.outlook.com/?url=3Dhttp%3A%2F%2Fwww.ccl= .net%2Fcgi-bin%2Fccl%2Fsend_ccl_message&data=3D02%7C01%7Cuche%40uconn.= edu%7C91be44d074a64c8eba6508d6dd502d5d%7C17f1a87e2a254eaab9df9d439034b080%= 7C0%7C0%7C636939733784438975&sdata=3DPRmxldTyNm92bqn9G15W%2BU6ZB70%2Fv= cl6D9wDSNwET60%3D&reserved=3D0 >=20 > Subscribe/Unsubscribe:=20 > = https://nam01.safelinks.protection.outlook.com/?url=3Dhttp%3A%2F%2Fwww.ccl= .net%2Fchemistry%2Fsub_unsub.shtml&data=3D02%7C01%7Cuche%40uconn.edu%7= C91be44d074a64c8eba6508d6dd502d5d%7C17f1a87e2a254eaab9df9d439034b080%7C0%7= C0%7C636939733784438975&sdata=3Dp4dRHAWlmT775wzfvfILhdWbwCQl%2FsbUyg84= S0zJKsU%3D&reserved=3D0 >=20 > Before posting, check wait time at: = https://nam01.safelinks.protection.outlook.com/?url=3Dhttp%3A%2F%2Fwww.ccl= .net&data=3D02%7C01%7Cuche%40uconn.edu%7C91be44d074a64c8eba6508d6dd502= d5d%7C17f1a87e2a254eaab9df9d439034b080%7C0%7C0%7C636939733784438975&sd= ata=3D2V7SfiMcuKcWuxAqPqWcuyfxDH7Xq%2FZzOUGUXZ30IP4%3D&reserved=3D0 >=20 > Job: = https://nam01.safelinks.protection.outlook.com/?url=3Dhttp%3A%2F%2Fwww.ccl= .net%2Fjobs&data=3D02%7C01%7Cuche%40uconn.edu%7C91be44d074a64c8eba6508= d6dd502d5d%7C17f1a87e2a254eaab9df9d439034b080%7C0%7C0%7C636939733784438975= &sdata=3DisJQqRfMxMH1SR9HXPBROtO1JFo0LpRD1zcKu2xYIiA%3D&reserved=3D= 0=20 > Conferences: = https://nam01.safelinks.protection.outlook.com/?url=3Dhttp%3A%2F%2Fserver.= ccl.net%2Fchemistry%2Fannouncements%2Fconferences%2F&data=3D02%7C01%7C= uche%40uconn.edu%7C91be44d074a64c8eba6508d6dd502d5d%7C17f1a87e2a254eaab9df= 9d439034b080%7C0%7C0%7C636939733784438975&sdata=3DQyYJtF1lEFR3CcX1rl2h= IO180cvgbH3HG16O0Ka0shw%3D&reserved=3D0 >=20 > Search Messages: = https://nam01.safelinks.protection.outlook.com/?url=3Dhttp%3A%2F%2Fwww.ccl= .net%2Fchemistry%2Fsearchccl%2Findex.shtml&data=3D02%7C01%7Cuche%40uco= nn.edu%7C91be44d074a64c8eba6508d6dd502d5d%7C17f1a87e2a254eaab9df9d439034b0= 80%7C0%7C0%7C636939733784438975&sdata=3DPfuKv9lN2q%2Fl1YCZBCLdUMLJE4yK= A2SXu8dX1eXWDII%3D&reserved=3D0 >=20> = https://nam01.safelinks.protection.outlook.com/?url=3Dhttp%3A%2F%2Fwww.ccl= .net%2Fspammers.txt&data=3D02%7C01%7Cuche%40uconn.edu%7C91be44d074a64c= 8eba6508d6dd502d5d%7C17f1a87e2a254eaab9df9d439034b080%7C0%7C0%7C6369397337= 84438975&sdata=3DjXw7jEAu0HILgQzO1U0vYNUXCRxFcZqQljVlAAnnrDg%3D&re= served=3D0 >=20 > RTFI: = https://nam01.safelinks.protection.outlook.com/?url=3Dhttp%3A%2F%2Fwww.ccl= .net%2Fchemistry%2Faboutccl%2Finstructions%2F&data=3D02%7C01%7Cuche%40= uconn.edu%7C91be44d074a64c8eba6508d6dd502d5d%7C17f1a87e2a254eaab9df9d43903= 4b080%7C0%7C0%7C636939733784438975&sdata=3DkhP6pSNY%2B8tXPUQ45ZBkF4EeX= K0IiHfkUXB6Df%2BFU2M%3D&reserved=3D0 >=20 >=20 --Apple-Mail=_19B8D63A-F77A-4E6C-8AA0-FBB5B0A0FB9C Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=us-ascii Hi = Mo,

Assuming you are = using Gaussian, 
# = opt=3Drestart empiricaldispersion=3Dgd3 m062x/gen = pseudo=3Dread

Happy computing,

Uche = Anene
Ph.D. = Student
University of Connecticut (UConn)
Innovation Partnership = Building (IPB)
159 Discovery = Drive
Storrs, CT 06269
http://alpay.ims.uconn.edu
www.linkedin.com/in/uche-anene 





On May 20, 2019, at 12:40 PM, Mo Fateh mo.fateh##yahoo.com <owner-chemistry{=}ccl.net> wrote:


Sent to CCL by: "Mo  Fateh" [mo.fateh(_)yahoo.com]
Dear = CCLers

I am working on Iodo-aromtic = compound. The job has been stoped by
electricity problem. = Now I want to restart the job. I can restart the
Single-basis set job but What I can do in the case of the = mixed basis
set? The input file here:

%chk=3DD:\A.chk
%mem=3D1GB
# opt = empiricaldispersion=3Dgd3 m062x/gen pseudo=3Dread

Title Card Required

0 1
Molecular specification

I 0
SDD
****
N C H 0
6-31G*
****

I 0
SDD


With = thanks,
Mo



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