Hello everyone. I am doing a hyperpolarizability calculation for an organic molecule with BPW91/6-31G(d) levels in a 64-bit windows system with 8 GB RAM. The drive where output file and checkpoint file gets saved has a memory of 500+ GB.
%nprocshared=4
%mem=1350MB
The molecule has 44 atoms and 172 electrons. It is a neutral, singlet molecule.
It was initially optimized with the above levels with "opt freq" keyword and the output file was saved as an input file with appropriate keywords for hyperpolarizability calculation and started processing in Gaussian 09W . The following error was found within 1 day,
Number 0
Base 20480
End 67072
End1 67072
Wr Pntr 20480
Rd Pntr 20480
Length 46592
Error termination in NtrErr:
NtrErr called from FIOCnC.
Maximum no. of cores per processor is 6. But the calculation didn't get started when %nprocshared is given as 5 or 6.
Could anyone please post a reason and solution for this error message?
Hello Premkumar,
This error is associated with input/output error, which basically means that the code was unable to read or write from the checkpoint file. Generally if you restart using the last geometry, it will work. Or it may also be that your initial geometry has some error. Please try either options. Good Luck.
Pansy
Thank you Pansy D. Patel for your valuable answer. Could you please tell me the connection of this error message with memory, if any?
Also, please let me know that the last geometry to be used for restarting the calculation should be saved and used from the checkpoint file or the output file? Thank you.
Hello Prem Kumar,
Here are the best possible answers in my experience:
Could you please tell me the connection of this error message with memory, if any?
There is very little effect of memory on this error. Having said that, the memory used for calculations should be judged on the size as well as method being used for any computation.s
the last geometry to be used for restarting the calculation should be saved and used from the checkpoint file or the output file.
Either should be fine. In the past I have done both and they both lead to convergence. But my preference is restarting from the last geometry coordinates from the output file. This is mainly since its G09.
Hi Premkumar G.
this error is due to a limitation in computational resources, it seems that you using gaussian on Windows system which is limited to 1.8GB of RAM and 4 cores only. and your system required more RAM, I will suggest that you change to a Linux operating system so you can use all your resources.
Thank you very much Pansy D. Patel. I really appreciate the clarity in your answer. I will try as suggested. Thank you once again.
Thank you Godwin sp for your answer. I would try this for the molecules which has crystal data. In addition to this, I would like to know the way to solve this error for a molecule for which crystal structure (cif file) is not available.
In hyperpolarizability calculations molecular geometry of the molecule is set to be fixed so in my opinion the problem is nothing to do with the molecular structure.
By any chance, if it is related to the geometry, the problem could be solved by making the structure more symmetrized (for example: from C1 to C2)
the bottom line is that the problem is associate with the resources.
Dear all RG colleagues,
Nice to share the outstanding summary about "How to solve the error message in Gaussian" as follow:
https://docs.computecanada.ca/wiki/Gaussian_error_messages
Have a good day@@@@@
Operation on file out of range
Description of error
At the end of your output, you get a line such as
Error termination in NtrErr: NtrErr Called from FileIO.
Above this, you have something like
Operation on file out of range. FileIO: IOper= 2 IFilNo(1)=-19999 Len= 1829888 IPos= -900525056 Q= 4352094416 dumping /fiocom/, unit = 1 NFiles = 109 SizExt = 524288 WInBlk = 1024 defal = T LstWrd = 7437256704 FType=2 FMxFil=10000
...followed by a lot of numbers.
Explanation of error
This typically happens when you try to retrieve something from the checkpoint file (with 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 or time while running the earlier job and the information needed wasn't written to the checkpoint file.
Fixing the error
Re-calculate or type in the information required.
Premkumar G. Hi Mr Ganesan! How have you resolved your issue finally? I am also facing the same problem, but nothing is working. Any help?
Can someone, perhaps Premkumar G. Mr. Ganesan, assist me in resolving this issue? I've been encountering the same error repeatedly despite resubmitting my calculations multiple times.
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