From owner-chemistry@ccl.net Thu Aug 13 12:22:01 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: <-51580-150813121918-12056-6DsC0J2jTMrjqV0pAQGQDQ,+,server.ccl.net> X-Original-From: "Mallika Khare" Date: Thu, 13 Aug 2015 12:19:05 -0400 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 by increasing the maxcycle of SCF,increasing the memory and also checked my checkpoint file but even then it is not optimized.(Using Geom=AllCheck also makes no difference) I would be very thankful if anyone can help me with this problem. Thanks and Regards Malllika Khare mkhare%mtu.edu Input %nprocshared=12 %mem=30GB %OldChk=filename.chk %Chk=filename.chk #p opt=(qst3,noeigentest) freq oniom(b3lyp/3-21+g*:b3lyp/sto-3g*:pm3) scf=(qc,tight,maxcycle=6500) geom=connectivity 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= 150 Int= 0 D2E= 0 Chk= 70 Scr= 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 From owner-chemistry@ccl.net Thu Aug 13 15:01:01 2015 From: "Igors Mihailovs igors.mihailovs0-$-gmail.com" To: CCL Subject: CCL:G: Error in termination for a transition state of large organic molecule Message-Id: <-51581-150813144015-8841-fGw5JwRp9ypTokcmzeOEtw-#-server.ccl.net> X-Original-From: Igors Mihailovs Content-Type: multipart/alternative; boundary=001a113aa82637f9b0051d35aab3 Date: Thu, 13 Aug 2015 21:39:50 +0300 MIME-Version: 1.0 Sent to CCL by: Igors Mihailovs [igors.mihailovs0,,gmail.com] --001a113aa82637f9b0051d35aab3 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable 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 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 (and better), Opt=3DCalcFC mig= ht 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 Your 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. An= d Opt=3D(QST3,NoEigenTest,MaxCyc=3D2048,CalcFC). It is also quite convenient to use 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 following 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/message-new?2015+05+30+001). Sometimes SCF=3DFer= mi 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 by > 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]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-> > > --001a113aa82637f9b0051d35aab3 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Dear Mallika,

At which exactly= part of calculation does it terminate? From Your output (which is just som= e last lines in file) nobody is able to determine whether this is SCF conve= rgence failure or Geometry optimization failure, or something else...
If it is geometry optimization that does not converge, You can prob= ably increase MaxCycle of it, too, not just for SCF: Opt=3D(QST3,NoEigenTes= t,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 Your calculatio= n was most close to convergence, e. g. by using this command (stolen from &= quot;Exploring Chemistry with Electronic Structure Methods" by Foresma= n 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 st= ep. And Opt=3D(QST3,NoEigenTest,MaxCyc=3D2048,CalcFC).

It is = also quite convenient to use XQC or YQC instead of QC nowadays: XQC is usin= g quadratic algorithm only if regular SCF does not converge, whereas YQC is= doing steepest descent following 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/message-new?2015+05+30+001). Sometimes SCF=3DFermi helps, too. See= http://www.ccl.net/cca/documents/dyoung/topics-orig/converge.html f= or further options.

With best wishe= s,
Igors Mihailovs (engineer)
Institute of Solid Stat= e Physics
University of Latvia

=

2015-08-13 19:19 GMT+03:00 Mallika Khare mkhare__mtu.edu <<= a href=3D"mailto:owner-chemistry*|*ccl.net" target=3D"_blank">owner-chemistry= *|*ccl.net>:

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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