From owner-chemistry@ccl.net Sat Aug 15 12:48:00 2015 From: "Mallika Khare mkhare__mtu.edu" To: CCL Subject: CCL:G: Error in termination for a transition state of large organic molecule Message-Id: <-51584-150815123652-16843-8j6f3AxPC058lGFmHNEYEQ::server.ccl.net> X-Original-From: Mallika Khare Content-Type: multipart/alternative; boundary=047d7ba978243c7bf8051d5c2ac5 Date: Sat, 15 Aug 2015 12:36:06 -0400 MIME-Version: 1.0 Sent to CCL by: Mallika Khare [mkhare{=}mtu.edu] --047d7ba978243c7bf8051d5c2ac5 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Hello Igors As per your guidance, I tried increasing the optimization cycles,used CalcFC and also used SCF=3DXQC. But, everytime I am getting the same result (Error in Termination). The output is ending after the rotational constant calculation. I would be very thankful to you, if you could look at my input output(attached below)and guide me what can be done. Many Thanks and Regards Mallika Khare Here's my input and output: *Input:* %nprocshared=3D12 %mem=3D30GB %OldChk=3Dfile_name.chk %Chk=3Dfile_name.chk #p opt=3D(qst3,noeigentest,MaxCycle=3D2048,CalcFC) freq oniom(b3lyp/3-21+g*:b3lyp/sto-3g*:pm3) scf=3D(xqc,IntRep,maxcycle=3D4092) geom=3Dconnectivity Reacrtant -3 2 0 2 0 2 0 2 0 2 0 2 Output 90 1 0 5.940783 1.161302 -1.505445 91 1 0 4.214536 1.555958 0.749945 92 8 0 -7.269357 -0.588603 -0.813879 93 1 0 -7.352913 -1.345087 -0.172271 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0701555 0.0201527 0.0192135 Leave Link 202 at Sat Aug 15 06:39:14 2015, MaxMem=3D 4026531840 cpu: 0.1 (Enter /share/apps/gaussian/D01/g09/l9999.exe) A people that values its privileges above its principles soon loses both. -- Dwight D. Eisenhower Error termination request processed by link 9999. Error termination via Lnk1e in /share/apps/gaussian/D01/g09/l9999.exe at Sat Aug 15 06:39:14 2015. Job cpu time: 1 days 13 hours 27 minutes 31.6 seconds. File lengths (MBytes): RWF=3D 4865 Int=3D 0 D2E=3D 0 Chk=3D = 70 Scr=3D 2 Error: segmentation violation rax 0000000000000000, rbx ffffffffffffffff, rcx ffffffffffffffff rdx 000000000001fa18, rsp 00007fffffffa118, rbp 00007fffffffa690 rsi 000000000000000b, rdi 000000000001fa18, r8 00002aaaaaaaf620 r9 0000000000000000, r10 00007fffffff9ea0, r11 0000000000000206 r12 0000000000000000, r13 0000000000000000, r14 00007fffffffa6d8 r15 00000000000003e6 On Fri, Aug 14, 2015 at 1:16 PM, Mallika Khare mkhare.:.mtu.edu < owner-chemistry|,|ccl.net> wrote: > Hello Igors Mihailovs > > Thank you very much for your quick response. > > My output didn't terminate at all as per the input I provided. The > geometry optimization does not converge as per the output I received. I > didn't attach the output because it is really long but, I can show the la= st > RMS Force and Displacement values. They are as follows: > > Item Value > Threshold Converged? > Maximum Force 0.030490 0.000450 > NO > RMS Force 0.004366 0.000300 > NO > Maximum Displacement 0.372605 0.001800 > NO > RMS Displacement 0.068999 0.001200 > NO > Predicted change in Energy=3D-6.415468D-03 > > I am really thankful to you for the information you provided and will try > to implement these techniques you told me in your previous email. > > Many Thanks and Regards > > Mallika Khare > > > > > > On Thu, Aug 13, 2015 at 2:39 PM, Igors Mihailovs igors.mihailovs0-$- > gmail.com wrote: > >> Dear Mallika, >> >> At which exactly part of calculation does it terminate? From Your output >> (which is just some last lines in file) nobody is able to determine whet= her >> this is SCF convergence failure or Geometry optimization failure, or >> something else... >> >> If it is geometry optimization that does not converge, You can probably >> increase MaxCycle of it, too, not just for SCF: >> Opt=3D(QST3,NoEigenTest,MaxCyc=3D2048). Also (and better), Opt=3DCalcFC = might >> have helped =E2=80=93 as You are requesting frequency calculation after = the Opt, I >> assume You have resources for it. To use it, determine the step where Yo= ur >> calculation was most close to convergence, e. g. by using this command >> (stolen from "Exploring Chemistry with Electronic Structure Methods" by >> Foresman and Frisch): >> >> egrep 'out of|SCF Don|Converged| NO | YES | exceeded' your-output-file | >> grep -v '\\\\' >> >> and choosing the step with the least values; then adding to Your next >> input file keyword Geom=3D(Check,Step=3DN) where N is number of the best= step. >> And Opt=3D(QST3,NoEigenTest,MaxCyc=3D2048,CalcFC). >> >> It is also quite convenient to use XQC or YQC instead of QC nowadays: XQ= C >> is using quadratic algorithm only if regular SCF does not converge, wher= eas >> YQC is doing steepest descent following by regular SCF and only if the l= ast >> fails does QC (however, YQC does not work in all cases, see, e. g. >> http://ccl.net/cgi-bin/ccl/message-new?2015+05+30+001). Sometimes >> SCF=3DFermi helps, too. See >> http://www.ccl.net/cca/documents/dyoung/topics-orig/converge.html for >> further options. >> >> With best wishes, >> Igors Mihailovs (engineer) >> Institute of Solid State Physics >> University of Latvia >> >> >> 2015-08-13 19:19 GMT+03:00 Mallika Khare mkhare__mtu.edu < >> owner-chemistry]^[ccl.net>: >> >>> >>> Sent to CCL by: "Mallika Khare" [mkhare- -mtu.edu] >>> Hello >>> I am struggling hard to get my job terminated. But, at this point I >>> couldn't figure out the reason for this error stated below. I checked b= y >>> increasing the maxcycle of SCF,increasing the memory and also checked m= y >>> checkpoint file but even then it is not optimized.(Using Geom=3DAllChec= k >>> also makes no difference) >>> I would be very thankful if anyone can help me with this problem. >>> Thanks and Regards >>> Malllika Khare >>> mkhare[A]mtu.edu >>> >>> Input >>> %nprocshared=3D12 >>> %mem=3D30GB >>> %OldChk=3Dfilename.chk >>> %Chk=3Dfilename.chk >>> #p opt=3D(qst3,noeigentest) freq oniom(b3lyp/3-21+g*:b3lyp/sto-3g*:pm3) >>> scf=3D(qc,tight,maxcycle=3D6500) >>> geom=3Dconnectivity >>> >>> Output >>> Error termination request processed by link 9999. >>> Error termination via Lnk1e in /share/apps/gaussian/D01/g09/l9999.exe = at >>> Wed Aug 12 09:49:37 2015. >>> Job cpu time: 3 days 5 hours 47 minutes 0.4 seconds. >>> File lengths (MBytes): RWF=3D 150 Int=3D 0 D2E=3D 0 Chk= =3D 70 >>> Scr=3D 2 >>> Error: segmentation violation >>> rax 0000000000000000, rbx ffffffffffffffff, rcx ffffffffffffffff >>> rdx 000000000002a8ac, rsp 00007fffffffa168, rbp 00007fffffffa6e0 >>> rsi 000000000000000b, rdi 000000000002a8ac, r8 00002aaaaaaaf620 >>> r9 0000000000000000, r10 00007fffffff9ef0, r11 0000000000000202 >>> r12 0000000000000000, r13 0000000000000000, r14 00007fffffffa728 >>> r15 00000000000003e6 >>> --- traceback not available >>> >>> >>> >>> -=3D This is automatically added to each message by the mailing script = =3D- >>> E-mail to subscribers: CHEMISTRY]^[ccl.net or use:>>> >>> E-mail to administrators: CHEMISTRY-REQUEST]^[ccl.net or use>>> >>> >>> >> > --047d7ba978243c7bf8051d5c2ac5 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Hello Igors

As per your guidance, I tri= ed increasing the optimization cycles,used CalcFC and also used SCF=3DXQC. = But, everytime I am getting the same result (Error in Termination). The out= put is ending after the rotational constant calculation.

I would be very thankful to you, if you could look at my input outpu= t(attached below)and guide me what can be done.

Ma= ny Thanks and Regards
Mallika Khare

Here= 's my input and output:
Input:
%nprocsh= ared=3D12
%mem=3D30GB
%OldChk=3Dfile_name.chk
%Chk=3Dfile_name.chk
#p opt=3D(qst3,noeigentest,MaxCycle=3D2048,= CalcFC) freq oniom(b3lyp/3-21+g*:b3lyp/sto-3g*:pm3) scf=3D(xqc,IntRep,maxcy= cle=3D4092)
geom=3Dconnectivity

Reacrtan= t

-3 2 0 2 0 2 0 2 0 2 0 2


Output

=C2=A090 =C2=A0 = =C2=A0 =C2=A0 =C2=A0 =C2=A01 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 0 =C2=A0 = =C2=A0 =C2=A0 =C2=A05.940783 =C2=A0 =C2=A01.161302 =C2=A0 -1.505445
=C2=A0 =C2=A0 =C2=A091 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A01 =C2=A0 =C2=A0= =C2=A0 =C2=A0 =C2=A0 0 =C2=A0 =C2=A0 =C2=A0 =C2=A04.214536 =C2=A0 =C2=A01.= 555958 =C2=A0 =C2=A00.749945
=C2=A0 =C2=A0 =C2=A092 =C2=A0 =C2=A0= =C2=A0 =C2=A0 =C2=A08 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 0 =C2=A0 =C2=A0 = =C2=A0 -7.269357 =C2=A0 -0.588603 =C2=A0 -0.813879
=C2=A0 =C2=A0 = =C2=A093 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A01 =C2=A0 =C2=A0 =C2=A0 =C2=A0 = =C2=A0 0 =C2=A0 =C2=A0 =C2=A0 -7.352913 =C2=A0 -1.345087 =C2=A0 -0.172271
=C2=A0------------------------------------------------------------= ---------
=C2=A0Rotational constants (GHZ): =C2=A0 =C2=A0 =C2=A00= .0701555 =C2=A0 =C2=A0 =C2=A00.0201527 =C2=A0 =C2=A0 =C2=A00.0192135
<= div>=C2=A0Leave Link =C2=A0202 at Sat Aug 15 06:39:14 2015, MaxMem=3D =C2= =A04026531840 cpu: =C2=A0 =C2=A0 =C2=A0 =C2=A0 0.1
=C2=A0(Enter /= share/apps/gaussian/D01/g09/l9999.exe)


<= div>=C2=A0A people that values its privileges above its principles soon los= es both.
=C2=A0-- Dwight D. Eisenhower
=C2=A0Error term= ination request processed by link 9999.
=C2=A0Error termination v= ia Lnk1e in /share/apps/gaussian/D01/g09/l9999.exe at Sat Aug 15 06:39:14 2= 015.
=C2=A0Job cpu time: =C2=A0 =C2=A0 =C2=A0 1 days 13 hours 27 = minutes 31.6 seconds.
=C2=A0File lengths (MBytes): =C2=A0RWF=3D = =C2=A0 4865 Int=3D =C2=A0 =C2=A0 =C2=A00 D2E=3D =C2=A0 =C2=A0 =C2=A00 Chk= =3D =C2=A0 =C2=A0 70 Scr=3D =C2=A0 =C2=A0 =C2=A02
Error: segmenta= tion violation
=C2=A0 =C2=A0rax 0000000000000000, rbx fffffffffff= fffff, rcx ffffffffffffffff
=C2=A0 =C2=A0rdx 000000000001fa18, rs= p 00007fffffffa118, rbp 00007fffffffa690
=C2=A0 =C2=A0rsi 0000000= 00000000b, rdi 000000000001fa18, r8 =C2=A000002aaaaaaaf620
=C2=A0= =C2=A0r9 =C2=A00000000000000000, r10 00007fffffff9ea0, r11 000000000000020= 6
=C2=A0 =C2=A0r12 0000000000000000, r13 0000000000000000, r14 00= 007fffffffa6d8
=C2=A0 =C2=A0r15 00000000000003e6
=

O= n Fri, Aug 14, 2015 at 1:16 PM, Mallika Khare mkhare.:.mtu.edu <owner-chemistry|,|ccl.net> wrote:
= Hello Igors Mihailovs

Thank you very much for your quick= response.

My output didn't terminate at all a= s per the input I provided. The geometry optimization does not converge as = per the output I received. I didn't attach the output because it is rea= lly long but, I can show the last RMS Force and Displacement values. They a= re as follows:

Item =C2=A0 =C2=A0 =C2=A0 =C2= =A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 = =C2=A0 =C2=A0 Value =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0= =C2=A0 =C2=A0 =C2=A0 =C2=A0Threshold =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 = =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0Converged?
=C2=A0Maximum Force =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00.030490 =C2= =A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 0.000450 =C2=A0= =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 NO=C2=A0=
=C2=A0RMS =C2=A0 =C2=A0 Force =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0= =C2=A0 =C2=A0 =C2=A00.004366 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00.000300 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 = =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 NO=C2=A0
=C2= =A0Maximum Displacement =C2=A0 =C2=A0 0.372605 =C2=A0 =C2=A0 =C2=A0 =C2=A0 = =C2=A0 =C2=A0 0.001800 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 = =C2=A0NO=C2=A0
=C2=A0RMS =C2=A0 =C2=A0 Displacement =C2=A0 =C2=A0= 0.068999 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00.0= 01200 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0= =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 NO= =C2=A0
=C2=A0Predicted change in Energy=3D-6.415468D-03
=C2=A0
I am really thankful to you for the information you provi= ded and will try to implement these techniques you told me in your previous= email.

Many Thanks and Regards
Mallika Khare





On Thu, Aug 13, 2015 a= t 2:39 PM, Igors Mihailovs igors.mihailovs0-$-gmail.com <owner-chemistry:_:ccl.net>= wrote:
Dear Mallika,

At which exactly part of calculation does = it terminate? From Your output (which is just some last lines in file) nobo= dy is able to determine whether this is SCF convergence failure or Geometry= optimization failure, or something else...

If it is geometry = optimization that does not converge, You can probably increase MaxCycle of = it, too, not just for SCF: Opt=3D(QST3,NoEigenTest,MaxCyc=3D2048). Also (an= d better), Opt=3DCalcFC might have helped =E2=80=93 as You are requesting f= requency calculation after the Opt, I assume You have resources for it. To = use it, determine the step where Your calculation was most close to converg= ence, e. g. by using this command (stolen from "Exploring Chemistry wi= th Electronic Structure Methods" by Foresman and Frisch):

egrep 'out of|SCF Don|Converged| NO | YES | exceeded' your-ou= tput-file | grep -v '\\\\'

and choosing the step = with the least values; then adding to Your next input file keyword Geom=3D(= Check,Step=3DN) where N is number of the best step. And Opt=3D(QST3,NoEigen= Test,MaxCyc=3D2048,CalcFC).

It is also quite convenient to us= e XQC or YQC instead of QC nowadays: XQC is using quadratic algorithm only = if regular SCF does not converge, whereas YQC is doing steepest descent fol= lowing by regular SCF and only if the last fails does QC (however, YQC does= not work in all cases, see, e. g. http://ccl.net/cgi-bin/ccl/mess= age-new?2015+05+30+001). Sometimes SCF=3DFermi helps, too. See http://www.ccl.net/cca/documents/dyoung/topics-orig/converge.= html for further options.

With = best wishes,
Igors= Mihailovs (engineer)
Institute of Solid State Physics
University of Latvia


2015-08-13 19:19 GMT+03:00 Mallika= Khare mkhare__mtu.edu= <owner-chemistry]^[ccl.net>:
<= blockquote class=3D"gmail_quote" style=3D"margin:0 0 0 .8ex;border-left:1px= #ccc solid;padding-left:1ex">

Sent to CCL by: "Mallika=C2=A0 Khare" [mkhare- -mtu.edu]
Hello
I am struggling hard to get my job terminated. But, at this point I
couldn't figure out the reason for this error stated below. I checked b= y
increasing the maxcycle of SCF,increasing the memory and also checked my checkpoint file but even then it is not optimized.(Using Geom=3DAllCheck also makes no difference)
I would be very thankful if anyone can help me with this problem.
Thanks and Regards
Malllika Khare
mkhare[A]mt= u.edu

Input
%nprocshared=3D12
%mem=3D30GB
%OldChk=3Dfilename.chk
%Chk=3Dfilename.chk
#p opt=3D(qst3,noeigentest) freq oniom(b3lyp/3-21+g*:b3lyp/sto-3g*:pm3)
scf=3D(qc,tight,maxcycle=3D6500)
geom=3Dconnectivity

Output
Error termination request processed by link 9999.
=C2=A0Error termination via Lnk1e in /share/apps/gaussian/D01/g09/l9999.exe= at
Wed Aug 12 09:49:37 2015.
=C2=A0Job cpu time:=C2=A0 =C2=A0 =C2=A0 =C2=A03 days=C2=A0 5 hours 47 minut= es=C2=A0 0.4 seconds.
=C2=A0File lengths (MBytes):=C2=A0 RWF=3D=C2=A0 =C2=A0 150 Int=3D=C2=A0 =C2= =A0 =C2=A0 0 D2E=3D=C2=A0 =C2=A0 =C2=A0 0 Chk=3D=C2=A0 =C2=A0 =C2=A070
Scr=3D=C2=A0 =C2=A0 =C2=A0 2
Error: segmentation violation
=C2=A0 =C2=A0rax 0000000000000000, rbx ffffffffffffffff, rcx ffffffffffffff= ff
=C2=A0 =C2=A0rdx 000000000002a8ac, rsp 00007fffffffa168, rbp 00007fffffffa6= e0
=C2=A0 =C2=A0rsi 000000000000000b, rdi 000000000002a8ac, r8=C2=A0 00002aaaa= aaaf620
=C2=A0 =C2=A0r9=C2=A0 0000000000000000, r10 00007fffffff9ef0, r11 000000000= 0000202
=C2=A0 =C2=A0r12 0000000000000000, r13 0000000000000000, r14 00007fffffffa7= 28
=C2=A0 =C2=A0r15 00000000000003e6
=C2=A0 --- traceback not available



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