From owner-chemistry@ccl.net Fri Aug 14 13:22:01 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: <-51582-150814131648-8705-oiai3G+nl8L/UL0aumzfvA#server.ccl.net> X-Original-From: Mallika Khare Content-Type: multipart/alternative; boundary=047d7b8745a294d24c051d489d1e Date: Fri, 14 Aug 2015 13:16:42 -0400 MIME-Version: 1.0 Sent to CCL by: Mallika Khare [mkhare(!)mtu.edu] --047d7b8745a294d24c051d489d1e Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable 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 last 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 wheth= er > 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 m= ight > have helped =E2=80=93 as You are requesting frequency calculation after t= he Opt, I > assume You have resources for it. To use it, determine the step where You= r > 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: XQC > is using quadratic algorithm only if regular SCF does not converge, where= as > YQC is doing steepest descent following by regular SCF and only if the la= st > 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 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 a= t >> 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>> >> >> > --047d7b8745a294d24c051d489d1e Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Hello Igors Mihailovs

Thank you very mu= ch for your quick response.

My output didn't t= erminate 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 last RMS Force and Displaceme= nt values. They are 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=A0Co= nverged?
=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 N= O=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 Displ= acement =C2=A0 =C2=A0 0.068999 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 = =C2=A0 =C2=A0 =C2=A00.001200 =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 th= e information you provided and will try to implement these techniques you t= old me in your previous email.

Many Thanks a= nd Regards

Mallika Khare

=


On Thu, Aug 13, 2015 at 2:39 PM, Igors Mihailo= vs igors.mihailovs0-$-gmail.com <o= wner-chemistry,,ccl.net> wrote:
Dear Mallika,

At which exa= ctly 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 c= onvergence 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,NoEige= nTest,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 calcula= tion was most close to convergence, e. g. by using this command (stolen fro= m "Exploring Chemistry with Electronic Structure Methods" by Fore= sman 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 ne= xt 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: XQC is u= sing quadratic algorithm only if regular SCF does not converge, whereas YQC= is doing steepest descent following by regular SCF and only if the last fa= ils does QC (however, YQC does not work in all cases, see, e. g. h= ttp://ccl.net/cgi-bin/ccl/message-new?2015+05+30+001). Sometimes SCF=3D= Fermi 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 mk= hare__mtu.edu <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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