Out Of Memory Error In Gaussian
CASSCF jobs? Hi I am trying to optimize a molecule with 20 atoms at CASSCF(4,4)/6-31g(d) level of theory, using Gaussian 09 software. The maximum memory that I have is: %mem= 1300MB. (Windows 10, 64bit) The job stops with this error: Out-of-memory error in routine OMatEl (IEnd= 134216735 MxCore= 134216728) Use %mem=129MW to provide the minimum amount of memory required to complete this step. Every time I increase the memory (for example to 130MW), I receive this error message again (with a little more memory requested). Any suggestion is really appreciated. Topics Signal Processing × 1,063 Questions 26,331 Followers Follow Computational Photochemistry × 22 Questions 135 Followers Follow Quantum Chemistry × 497 Questions 5,967 Followers Follow Jan 28, 2016 Share Facebook Twitter LinkedIn Google+ 0 / 0 All Answers (3) Miguel Mompeán · Spanish National Research Council When you get the "Use %mem=129MW...", G09 refers to the actual linked at which the process run out of memory. This means that if you increase it by only 1MW, you are very likely to have the same problem when the software goes into the next gaussian links. Be more generous and provide more memory (for instance, 500 MW). Jan 29, 2016 Maryam Souri · Payame Noor University Hi Miguel the problem is that the maximum memory that I have is only 1400Mb, and it is not enough. Is there any keyword to solve the problem? Jan 29, 2016 V. P. N Nziko · Utah State University Double check your work station memory too Jan 30, 2016 Can you help by adding an answer? Add your answer Question followers (3) Maryam Souri Payame Noor University V. P. N Nziko Utah State University Miguel Mompeán Spanish National Research Council Views 245 Followers 3 Answers 3 © 2008-2016 researchgate.net. All rights reserved.About us · Contact us · Careers · Developers · News · Help Center · Privacy · Terms · Copyright | Advertising · Recruiting We use cookies to give you the best possible experience on ResearchGate. Read our cookies policy to learn more.OkorDiscover by subject areaRecruit researchersJoin for freeLog in EmailPasswordForgot password?Keep me logged inor log in with Re
message? I am doing a DFT calculation for Ionic liquids. If i use the aug basis set, program will get hang/struck at "The electronic state of the initial guess is 1-A." but does not terminate with any error message. Can anyone help me to solve this problem. My input head looks like this # opt freq b3lyp/aug-cc-pvtz scf=qc Topics Ionic Liquids × 47 Questions 29 Followers Follow Gaussian (Software) × 776 Questions 305 Followers Follow Aug 19, 2013 Share Facebook Twitter LinkedIn Google+ 0 / 0 All Answers (11) Alexander Ivanov · Oak Ridge National Laboratory try # b3lyp/aug-cc-pvTZ opt freq scf=qc Aug 19, 2013 Chethan Bk · Nanyang Technological University Hi Alexander But the program got stuck at the same place.... https://www.researchgate.net/post/How_Can_I_resolve_the_memory_error_in_Gaussian_for_CASSCF_jobs Aug 19, 2013 Lakmal Jayarathna · Industrial Technology Institute I think this may due to insufficient memory. What is your operating system? If you use windows, there is problem to allocate RAM. I can't figure out exact problem, without having more details about your calculation. Aug 19, 2013 Victor Calvo-Perez · University of Chile I believe you are using G09 or higher. Do you realize that augmented-correlation corrected Triple zeta Valence has a very large number of gaussians that https://www.researchgate.net/post/How_to_overcome_the_following_Gaussian_error_message may become linearly dependent. Other softwares like GAMESS would tell you the problem before crashing, I don't know G09. This trouble get worse with the size of your molecule. does it work with # b3lyp/cc-pvTZ opt freq scf=qc Aug 19, 2013 Chethan Bk · Nanyang Technological University Dear Lakmal I am using Windows and memory for the calculation is 2GB %nprocshared=8 %mem=2GB # opt freq b3lyp/aug-cc-pvTZ scf=qc The system contains 42 atoms out of which 1 Sulfur and 1 Nitrogen remaining are C,H, O. Aug 20, 2013 Chethan Bk · Nanyang Technological University Dear Victor I am Using G09 and my molecule contains 42 atoms. I got stuck once again at same place even if i use #b3lyp/cc-pvtz Aug 20, 2013 Lakmal Jayarathna · Industrial Technology Institute You try with using 256 MB for this. Sometime it may work. I also had these type of problem. I just reduced memory and finally it worked. But I cant sure it for you. Anyhow, try that way. But this need more CPU time. So calculation get slow. Aug 20, 2013 Chethan Bk · Nanyang Technological University Dear Lakmal Thank you, i will try and get back to you Aug 20, 2013 Victor Calvo-Perez · University of Chile I think you must know some stubborn facts about Windows; It can`t handle files larger than 16Gb under Win32-bit, at least that what they claim. In writting G
Research Software Research Data Research Applications Training Governance Page Categories Software Applications Gaussian 09 Quick Links Platforms Overview Request Additional Resources User Guide Software Service Metrics Account Services Contact & Support For support for https://wiki.rc.ucl.ac.uk/wiki/Gaussian_09_on_Legion any of our services or for general advice and consultancy, email: rc-support@ucl.ac.uk Back to Applications Current Version: Revisions: D.01 Gaussian 09 (G09) revision D.01 is available on Legion and can be used in either: Serial mode and shared memory parallel mode within single nodes using at most twelve processors when running on type X, Y or Z nodes. Module: gaussian/g09-d01/pgi-2015.4 Linda parallel execution mode across multiple nodes. Note: not all calculations are Linda out of parallel. From the Gaussian documentation "HF, CIS=Direct, and DFT calculations on molecules are Linda parallel, including energies, optimizations and frequencies. TDDFT energies and MP2 energies and gradients are also Linda parallel. PBC calculations are not Linda parallel. The default for molecules larger than 65 atoms is to use the linear scaling algorithms (FMM). The linear scaling (FMM-based) algorithms are now Linda-parallel, so Linda parallel jobs on large molecules do not need to specify out of memory NoFMM, and will run faster with the default algorithms chosen by the program." Access to G09 is enabled by a module file and being a member of the appropriate reserved application group. Please email rc-support@ucl.ac.uk to get your userid added to the G09 group. Useful Links: Gaussian 09 User's Reference documentation on the Gaussian Inc website. Contents 1 Setup 2 Shared memory Gaussian jobs 3 Linda parallel Gaussian jobs 4 Submitting Long Gaussian Jobs 5 Memory Errors 6 No space left on device Setup The following changes need to be made to the standard modules before running this software: module load gaussian/g09-d01/pgi-2015.4All G09 jobs apart from small test jobs (4 cores and less than 5 minutes runtime) must be submitted as batch jobs. Before you can run G09 interactively you need to load the G09 module and run an initialisation script using:
. $g09root/g09/bsd/g09.profile
You can use:
module list
to check that the module is loaded. You should now be able to run G09 using:
g09 < myG09input > myG09output
for example. To submit batch jobs to the cluster you will need a runscript. Shared memory Gaussian jobs Here is a simple example G09 runscript for shared memory jobs including comments:
#!/bin/bash -l # Batch script to