Error Termination In Ntrerr Ntrerr Called From Fileio. Gaussian
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called from FIOCnC? I am trying to optimizing the 24 atoms file by using the Gaussian 03, but I am getting this error in mp2 method "Error termination in NtrErr: NtrErr called from FIOCnC"my input file path is.
Fileio Operation On Non-existent File.
%mem=1GB# mp2/6-311++g(d,p) opt=(maxcycle=2048)freq scf=(qc,maxcycle=2048) maxdisk=100gb Can anyone explain what is wrong? Topics Atoms × 307 gaussian errors Questions 102 Followers Follow Gaussian × 887 Questions 300 Followers Follow PLS × 334 Questions 172 Followers Follow MEMS × Topic pending
Gaussian Maxcycle
review Follow Filing × Topic pending review Follow Jul 19, 2014 Share Facebook Twitter LinkedIn Google+ 0 / 0 All Answers (5) Tam Mai · Institute for Computational Science and Technology, Ho Chi Minh City Hi, You l103.exe error in gaussian can see the discussion about your problem at https://www.researchgate.net/post/DFT_computes_but_MP2_gives_error2 Jul 21, 2014 Attada Yerrayya · Indian Institute of Technology Madras I had the same problem, I need to do my DFT calculations with cbs-qb3. I had no problems while I was calculating the same molecule at B3LYP/6-31G* . But at cbs-qb3 level i got some errors. can anyone help the end of the file it is showing like this Error termination via Lnk1e error in internal coordinate system in /sware/g09/l502.exe May 1, 2016 Csongor Matyas · Memorial University of Newfoundland I don't think this is a memory problem, since I'm trying to get the energy of a single oxigen atom with uhf and it fails with the same error message. Jun 23, 2016 Csongor Matyas · Memorial University of Newfoundland As Tam Mai-s link says (Ace-Net): "This typically happens when you try to retrieve something from the checkpoint file (Opt=ReadFC or guess=read or geom=allcheck/modify) that is not there, either because you did not calculate it previously, or you ran out of disk space/time in the middle of a job and the information needed wasn't written to the checkpoint file. " So yes it could be the space but I also found the answer for my problem. Jun 23, 2016 Can you help by adding an answer? Add your answer Question followers (8) Ravinder Suresh Konda The Institute of Science, Mumbai Csongor Matyas Memorial University of Newfoundland Gülbin Kurtay Ankara University Oleg B. Gadzhiev Nizhny Novgorod State University Tam Mai Institute for Computational Science and Technology, Ho Chi Minh City Rachida Fodil University of Sidi-Bel-Abbes Attada Yerrayya Indian Institute of Technology Madras Hashini Senanayake University of Colombo Views 7558 Followers 8 Answers 5 © 2008-2016 researchgate.net. All rights reserved.About us
number of SCF and OPT cycles allowed SCF(maxcycle=512,...) OPT(maxcycle=300,...). The latter only goes so large depending on the number of atoms involved. Second, I have never had
Error Message 2070 Gaussian
huge luck with the restart keyword. However, you can get around gaussian geom its use by saying Guess=read geom=check in the input line. This will start the geometry with the last
Housian Error
solved orbitals and geometry. Soren -----Original Message----- > From: owner-chemistry+soreneustis==gmail.com[A]ccl.net [mailto:owner-chemistry+soreneustis==gmail.com[A]ccl.net] On Behalf Of Rajagopalan S. r.subramanian]|[ipc.uni-stuttgart.de Sent: Friday, November 21, 2008 8:44 AM To: Eustis, Soren Subject: CCL:G: Gaussian https://www.researchgate.net/post/Error_termination_in_NtrErr_NtrErr_called_from_FIOCnC2 error Sent to CCL by: "Rajagopalan S." [r.subramanian{:}ipc.uni-stuttgart.de] Hi, Also it is safe to optimize first (dont use 'freq')... and then make a 'freq' calculation from optimized coordinates. check your log file--whether the structure is optimized... In G03 you cannot restart analytical 'freq'. raj Neha Gandhi n.gandhiau]|[gmail.com wrote: > Hi Christos, > > It didnot work. Here is my restart http://www.ccl.net/chemistry/resources/messages/2008/11/21.007-dir/ file and log file.. > > > %RWF=/short/j93/,-1 > %NoSave > %chk=molecule.chk > %Mem=2GB > %NProc=4 > #P hf/6-31G* Opt=(VTight,CalcFC,restart,maxcyc=100) scf(Conver=8) Freq > Test nosymm > > The o/p log file is > > Leave Link 1 at Fri Nov 21 08:37:48 2008, MaxMem= 268435456 > cpu: 0.7 > (Enter /opt/gaussian/g03e01/g03/l103.exe) > > GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad > Berny optimization. > Restoring state from the checkpoint file "molecule.chk". > FileIO operation on non-existent file. > FileIO: IOper= 2 IFilNo(1)= -997 Len= 380012 IPos= 0 > Q=***************** > > > dumping /fiocom/, unit = 1 NFiles = 19 SizExt = 524288 WInBlk > = 2048 > defal = T LstWrd = 9854976 FType=2 FMxFil=10000 > > Number 0 0 0 0 0 > 508 522 536 > Base 464896 434176 430080 47104 9330688 > 432128 460800 600064 > End 493568 438272 432128 428032 9854976 > 432158 464210 2054429 > End1 493568 438272 432128 428032 9854976 > 434176 464896 2056192 > Wr Pntr 448512 434176 430080 47104 600064 > 432158 464210 2054429 > Rd Pntr 448512 434176 430280 427116 600064 > 432
18. July 2013 Gaussian sometimes gives error messages, that merely transport the information that something went terribly wrong. Of course, there is practically no hint on what Gaussian was trying to do at this point. On http://guido.vonrudorff.de/gaussian-09-segmentation-violation/ this page, I list the complete error messages and the corresponding solutions that worked for me in some cases. Invalid CHK file In case you get something along the lines of Bad file opened https://superbeton.wordpress.com/2007/07/08/gaussian-error-messages/ by FileIO: Unit=2 I= 2 FPrev=40960 FCur= 0. FileIO: IOper= 9 IFilNo(1)= 2 Len= 0 IPos= 0 Q= 135419884 dumping /fiocom/, unit = 1 NFiles = 1 SizExt = 524288 WInBlk = 512 error in defal = T LstWrd = 65536 FType=2 FMxFil=10000 Number 0 Base 20480 End 65536 End1 65536 Wr Pntr 20480 Rd Pntr 20480 Length 45056 Error termination in NtrErr: NtrErr Called from FileIO. Error: segmentation violation eax 00000000, ebx 000017f1, ecx 0000000b edx 00000029, esp ffec1404, ebp 0000000b esi 00000000, edi 00000002 0 0x55573425 Segmentation fault but other calculations with Gaussian are running smoothly, it may be due to error termination in an incompatible checkpoint (extension: chk) file. If you transfer data in this binary format between machines, this may fail silently. But there is a way how to do it in the manual: "Use formchk on the originating computer and unfchk on the target computer to create a binary checkpoint file." Need more memory Error: segmentation violation, address not mapped to object eax 0000c350, ebx 0000186a, ecx 0000186a edx 29256944, esp ffcd7a48, ebp ffcd7a78 esi fffb49ec, edi 29256944 0 0x8080d38 1 0x804b53a 2 0x804a2f8 3 0x804a24d + 0x804a24d 4 0x555deca6 5 0x804a141 + 0x804a141 Aborted Gaussian is trying to tell you that there is not enough memory available. Send more disks G2DrvN: will do 26 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. Most likely, the read-write file (*.rwf in Gaussian's scratch directory) eats up the available disk space. Even for small systems, some tasks like frequency analysis can require significant amounts of some 50 GB. Tags: Gaussian Next story Automatic restarts of namd2 on patch gri
2.2. Sedikit tentang teorioptimasi 2.3. Optimasi minimum dan strukturtransisi 2.4. Perhitungan frekuensi Publication 2010 Home > Gaussian > Gaussian error messages Gaussian error messages July 8, 2007 superbeton Leave a comment Go to comments Here, I will put continuously the error messages of Gaussian program and its solution. I collect all these from the internet, mailing list, and also my experiences when I use Gaussian. Physical-related error: 1. Estimate disk for full transformation -677255533 words. Semi-Direct transformation. Bad length for file. You can set the MaxDisk keyword (http://www.gaussian.com/g_ur/k_maxdisk.htm) or you can split the RWF file using %RWF=loc1,size1,loc2,size2, … 1 word means 8 bytes. 2. Error due to memory usage: IMax=3 JMax=2 DiffMx= 0.00D+00 Unable to allocate space to process matrices in G2DrvN: NAtomX= 58 NBasis= 762 NBas6D= 762 MDV1= 6291106 MinMem= 105955841. It shows that Gaussian has 6 MW free memory but the computational requres 106 MW. Put the higher value of memory (at least 106 MW (848 MBytes)) in the input file of ‘mem'. Convergence error: 1. Error termination request processed by link 9999. Error termination via Lnk1e in /usr/local/intel/g03/l9999.exe at Thu = Jun 1 16:23:59 2006. Job cpu time: 0 days 5 hours 22 minutes 24.2 seconds. There are many reasons caused by this error. Usually, this error shows that the iteration is not convergence. First, check the maximum iteration number, if it is exceed the number, means the iteration is not yet finish. You can repeat the iteration from the latest geometry with keyword Geom=check and add maxcyc=100 for example. 2. … Annihilation of the first spin contaminant:. S**2 before annihilation 1.0036, after 0.0288. This caused by incorrect spin calculation. Also there are many reasons for this one. First, check the mehtod that you used whether you use restricted or unresctricted method. In my experince, this problem is usually occured when I used ‘small' method, for example HF for relatively complex system. Second, it can be happen due to very bad input geometry. It will create worse initial guess and cause this problem. 3. … Error termination in Ntr