Some Troubleshooting GAUSSIAN error

Error di hari Kamis dan Ahad kemarin sempat membuatku bingung, kok bisa kayak gini ya? Padahal semuanya sudah benar. Ya begitulah, dalam menggunakan GAUSSIAN selalu saja ada pesan error yang muncul, tapi dengan demikian pengalaman menggunakan GAUSSIAN akan semakin terasah.
Kumpulan pesan eror GAUSSIAN ini saya kumpulkan dari berbagai macam web di internet, please refer ke daftar pustaka untuk penanganan error yang lebih komprehensif🙂.

1.Syntax dan spesifikasi input error
End of file in ZSymb.
Error termination via Lnk1e in
/global/apps/gaussian/g03.e01/g03/l101.exe
Solution: The blank line after the coordinate section in the .inp file is missing.
Error ini biasa muncul ketika salah dalam membuat spesifikasi koordinat atom, sepengalamanku biasanya dalam koordinat kartesian. Jika error ini muncul, cek lagi koordinat atom, apakah sudah benar, termasuk juga pemberian blank line.
Unrecognized layer “X”.
Error termination via Lnk1e in
/global/apps/gaussian/g03.e01/g03/l101.exe
Solution: Error due to syntax error(s) in coordinate section (check carefully). If error is “^M”, it is caused by DOS end-of-line characters (e.g. if coordinates were written under Windows). Remove ^M from line ends using e.g. emacs. To process .inp files from command line, use sed -i ‘s/^M//’ File.inp (Important: command does not work if ^M is written as characters – generate ^M on command line using ctrl-V ctrl-M).
biasanya muncul ketika membuat file input menggunakan notepad atau wordpad di windows.
QPERR — A SYNTAX ERROR WAS DETECTED IN THE INPUT LINE.
Solution: Check .inp carefully for syntax errors in keywords.
Selain mengecek keyword, sepengalaman saya juga biasanya GAUSSIAN 98 tidak mau menerima input dari notepad, gabedit, kwrite dll. Jika ingin membuat input untuk GAUSSIAN 98 under linux, sebaiknya file tadi diketik/dicopy-paste menggunakan vi atau teks editor lainnya. Sedangkan di GAUSSIAN 03, biasanya sudah langsung bisa menerima file input yang dibuat dengan teks editor, seperti notepad, wordpad, gabedit atau kwrite. Selain itu, banyak sekali faktor yang dapat menimbulkan error ini, misalnya syntax yang salah, kurangnya blank line di dalam input, ketidaksesuian antara route command dengan input di bawahnya. Agar lebih jelas, satu hal yang perlu dipahami adalah PENYEBAB ERROR INI TERDAPAT DI ATAS KALIMAT QPERR… JADI FOKUSLAH UNTUK TROUBLESHOOT berdasarkan penyebab error, bukan fokus ke QPERR..
RdChkP: Unable to locate IRWF=0 Number= 522.
Error termination via Lnk1e in /global/apps/gaussian/g03.e01/g03/l401.exe or
FileIO operation on non-existent file.
[…] Error termination in NtrErr:
NtrErr Called from FileIO.
Solution: Operation on .chk file was specified (e.g. geom=check, opt=restart), but .chk was not found. Check that:
%chk= was specifed in .inp
.chk has the same name as .inp
.chk is in the same directory as .inp run script transports .chk to temporary folder upon job start. Run scripts downloaded here should do this.
Error ini biasanya muncul ketika merestart perhitungan di GAUSSIAN. Kali ini bukan sepengalaman saya, tapi sepengalaman mbak ica😀, eror ini muncul ketika merestart perhitungan frekuensi, tapi kadang-kadang juga muncul pas merestart perhitungan geometri optimasi. Selain solusi di atas, ada solusi lain, yaitu ulangi lagi saja deh perhitungannya karena memang tidak bisa di restart😛.
The combination of multiplicity N and M electrons is impossible.
Error termination via Lnk1e in /global/apps/gaussian/g03.e01/g03/l301.exe
Solution: Either the charge or the multiplicity of the molecule was not specified correctly in .inp.
Sepakat!!😀
Error in the reading basis center
Solution: check your basis set specification, usually this error appear when we used custom basis set. If this doesn’t solve, check again how you place basis set. Is it in another file? Or direct in your input? Each of placing basis set can make this error.
Hehe, mungkin dari semua yang bekerja di lab komputasi hanya saya yang mengalami eror ini😦, kenapa? Entah.
Error in read shell information
Solution: give **** under your basis set specification.
Lagi-lagi hanya diriku yang sering mengalami eror ini😦.
[…] Error termination in NtrErr:
NtrErr Called from FileIO.
Solution: check your input. Usually this error appear when you place basis set directly. Give **** under your basis set specification. If this doesn’t solve, check your scratch file, is they still exist?
GFINPUT NOSY
Solution: Please check your method or basis set.
No pseudopotential information found on rwf file.
The combination of multiplicity 1 and 9 electrons is impossible.
Solution : there are two errors in this case, the first is related with the old .chk file which used in the currect calculation. The .chk file probably give the different infromation that you need. The second is related to the multiplicity and charge written in the input file which could be wrong.
The error due to the number of variable in the input structure
************************************************
** ERROR IN INITEF. NUMBER OF VARIABLES (111) **
** INCORRECT (SHOULD BE BETWEEN 1 AND 50) **
Solutin:This can be happen when you do a calculation using CASSCF or opt(ES) and putting too much variable on the input structure. That is the limitation of current version algorithm and could be solved by limiting your variable max to 50, i.e. make others become frezee
2.Memory and similars error
Out-of-memory error in routine RdGeom-1 (Iend= 1200001 MxCore=2500)
Use %mem=N MW to provide the minimum amount of memory required to complete this step
Error termination via Lnk1e in global/apps/gaussian/g03.e01/g03/l101.exe
or
Not enough memory to run CalDSu, short by
Error termination via Lnk1e in /global/apps/gaussian/g03.e01/g03/l401.exe
or
[…] allocation failure:
Error termination via Lnk1e in /global/apps/gaussian/g03.e01/g03/l1502.exe 1000000 words.
Solution: Specify more memory in .inp (%mem=Nmb). Possibly, also increase pvmem value in run script. Especially solvent calculations can exhibit allocation failures and explicit amounts of memory should be specified.
Galloc: could not allocate memory.
Solution: The %mem value in .inp is higher than pvmem value in run script. Increase pvmem or decrease %mem.
Biasanya error ini muncul karena perhitungan kita membutuhkan memori yang besar dan memori yang tersedia kurang mencukupi, anehnya kenapa tidak saja menggunakan swap ya? Padahal di linux kan kalo, memori full, bisa pake swap? Hmm, sampai sekarang saya masih tak mengerti
Probably out of disk space. Write error in NtrExt1
Solution: /scratch space is most likely full. Delete old files in temporary folder.
Jika ternyata masih tersisa cukup banyak space di harddisk, maka error ini muncul karena file scratch yang dibuat GAUSSIAN mencapai lebih dari 2 GB satu filenya. Padahal di filesystem ext3, seharusnya bisa menampung single file dengan ukuran lebih dari 2 TB. Saya juga masih belum paham mengapa hal ini bisa terjadi, tapi yang jelas solusi lain adalah splitting file rwf. Spliting bisa ke direktori lain atau ke partisi lain misalnya %rwf=/home/ica/scratch/gaus1.rwf,1GB,/home/ica/scratch/gaus2.rwf,1GB
3.convergence problem
Density matrix is not changing but DIIS error= 1.32D-06 CofLast= 1.18D-02. The SCF is confused. Error termination via Lnk1e in /global/apps/gaussian/g03.e01/g03/linda-exe/l502.exel
Solution: Problem with DIIS. Turn it off completely, e.g. using SCF=qc, or partly by using SCF=(maxconventionalcycles=N,xqc), where N is the number of steps DIIS should be used (see SCF keyword).
No comment, I never see this error😀.
Convergence criterion not met. SCF Done: E(RHF) = NNNNNNN A.U.after 129 cycles
[…] Convergence failure — run terminated. Error termination via
Lnk1e in /global/apps/gaussian/g03.e01/g03/linda-exe/l502.exe
Solution: One SCF cycle has a default of maximum 128 steps, and this was exceeded without convergence achieved. Possible solution: In the route section of input file, specify SCF=(MaxCycle=N), where N is the number of steps per SCF cycles. Alternatively, turn of DIIS (e.g. by SCF=qc) (see SCF keyword).
Kadang-kadang scf=maxcycle tidak menyelesaikan masalah. Solusi yang paling baik adalah cek kembali geometri input, apakah sudah benar? Jika memang sudah benar, baru tingkatkan maxcylce.
Problem with the distance matrix. Error termination via Lnk1e in /pkg/gaussian/g03/l202.exe
Solution: Try to restart optimization from a different input geometry.
Betul betul betul😀.
New curvilinear step not converged. Error imposing constraints Error termination via Lnk1e in /pkg/gaussian/g03/l103.exe
Solution: Problem with constrained coordinates (e.g. in OPT=modredun calculation). Try to restart optimization from a slightly different input geometry.
Optimization stopped. — Number of steps exceeded, NStep= N [..] Error termination request processed by link 9999. Error termination via Lnk1e in /global/apps/gaussian/g03.e01/g03/l9999.exe
Solution: Maximum number of optimization steps is twice the number of variables to be optimized. Try increasing the value by specifying OPT=(MaxCycle=N) in .inp file, where N is the number of optimization steps (see OPT keyword). Alternatively, try to start optimization from different geometry.
Sepakat juga dengan solusinya😀. Cara lain adalah kembali mengecek geometri input karena dalam optimasi, geometri file input akan sangat berpengaruh.
Demikianlah troubleshoot yang biasa saya hadapi di lab. Sebenarnya masih banyak lagi troubleshooting GAUSSIAN antara lain jika menggunakan kluster komputer, tapi karena saya belum pernah running di kluster, maka saya cukupkan sampai di sini saja.
Semoga bermanfa’at !
😀
DAFTAR PUSTAKA
http://docs.notur.no/application-support/chemistry-applications/gaussian-1/troubleshooting-gaussian-calculations
http://superbeton.wordpress.com/2007/07/08/gaussian-error-messages/
Kathrin Helen Hopmann, Troubleshooting Gaussian calculations

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