Re: Not ENough Storage?

dummy@example.com (mzottola) — Fri, 07 Aug 2020 02:17:56 +0000

Thanks for your suggestions. I tried what you suggested with no success.
Thank you for looking into this.

Re: Not ENough Storage?

dummy@example.com (sobereva) — Wed, 05 Aug 2020 22:55:39 +0000

Please set "ompstacksize" in settings.ini to a larger value. If Multiwfn still doesn't work, please try to set "threads" in settings.ini to 1. If Multiwfn still fails to work, please compress your .gms file and send it to me via E-mail, I will have a check.

BTW: Formal version of Multiwfn 3.7 will be released within in next two weeks, at that time Windows 32bit version will be available.

Not ENough Storage?

dummy@example.com (mzottola) — Wed, 05 Aug 2020 10:00:39 +0000

I generated a structure for the water dime at the MP2/6-31+g** level of theory. I submitted this to MultiWFN v3.6 to analyze. While MultiWFN was processing the file I received the following messages:
Loading various information of the wavefunction
Loading basis set definition...
Loading orbitals...
Converting basis function information to GTF information...
Generating density matrix...
Generating overlap matrix...
OMP: Error #136: Cannot create thread.
OMP: System error #8: Not enough storage is available to process this command.
OMP: Error #178: Function GetExitCodeThread() failed:
OMP: System error #6: The handle is invalid.

This is such a small system at such a modest basis set that I am having trouble believing my computer does not have adequate memory or disk space to handle it. I regenerated the water dimer leaving out the set of diffuse functions, i.e. MP2/6-31g**. When I submitted that file to MultiWFN, I received the same error.

The name of my file is wdimer.gms - and I cannot switch to version 3.7 as I am on a school computer that is still running Windows 7, 32-bit. I can switch to my personal laptop but the bigger problem is why does a simple MP2 job cause such a problem with MultiWFN? Can anything be done to get it to run on v3.6?

Thanks

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Re: Not ENough Storage?

Re: Not ENough Storage?

Not ENough Storage?