Maximum disk space MP2 GAMESS?

20 June 2019 1 4K Report

How to setup maximum disk space in MP2 using GAMESS ? Since, when CODE=IMS is used, the disk is filled with TB of data, there is a possibility to reduce it ?

Simon Janich

No really. IMS dumps most of its data on disk and it needs that space. Since the amount of used memory is directly related to the system you are calculating, there isn't much you could to do to influence that.

What you could try is using a different option for CODE, but this will most likely come with a penalty to the calculation time.

Badges
Science topic

Similar topics
Filing

More Daniel Wiczew's questions See All

In PRIMER, is it possible to downweight certain taxa in multivariate community datasets to reflect uncertainty around identification??

I have a dataset with about 80 different species. As usual, some species are very easy to identify with certainty whereas others are more difficult, which means that I am less certain of my...

03 March 2021 8,066 4 View

Which database would give me this list of chemical components?

Dear colleagues: I would like to know if anyone knows of a database that gives me the parameters pH, K, K, Mg, P, C, N, Zn, Cu, Ni and Cd of common foods. I find a lot of information of proteins,...

26 February 2021 5,525 3 View

When I mix oil and NaOH solution, Why solid layer in the surface is formed?

During my trial for lubricant oil re-refinery process, I use NaOH as coagulant agent. After overnight of gravity settling, a solid layer in the surface was form. what product is that? since the...

22 February 2021 2,116 4 View

Rearranging abbreviation list in LaTeX ?

Hi, I'm trying to rearrange an abbreviation list for a manuscript such that it would be listed in alphabetical order. Is there a function that does this automatically or is manual my only option?...

18 February 2021 4,870 2 View

Person-Codes for questionnaires in longitudinal studies: Is there an easy solution for better matching-rates?

Hi, I have a problem regarding matching of longitudinal data in my field of research (university students). We have a Person-Code for matching data measured in different time points, but 30%+ of...

17 February 2021 3,075 4 View

How to fix weka classification errors?

I have two datasets, one been the training set and the other the supplied test data. I'm trying to predict the rogue clients using the datasets provided. I have classified the data by initializing...

08 February 2021 5,900 6 View

How to measure the concentration of a labeled protein with no tryptophan or tyrosines?

Hey I'm trying to measure the concentration of a protein I've purified and then labeled with Atto 647 flourescent dye. The protein has no tryptophans or tyrosines (although does have...

04 February 2021 4,482 4 View

Is the use of "multivariate " or "multivariable" was correct in multiple responses study ?

In statistics most of the time, we use these two-term exchangeable, but in my opinion, there is a difference between them. Please suggest your opinion

04 February 2021 7,407 7 View

How do microbes tell the presence of an inorganic minaral in the soil?

Due to their ubiquitous nature, there is a tendency of the presence of microbes in a given mineral(s). For instance, if microorganisms that love the of pH less than 6 in the pH value, is isolated...

03 February 2021 4,630 10 View

Do you have any suggestion for multicriteria decision-making software?

I want to compare a set of alternatives by using multicriteria assessment but testing both compensatory and non-compensatory decision rules. At the moment I have in mind Definite...

25 January 2021 2,454 4 View

Is there a way to make Facio (GUI for FMO) work on Mac OS Catalina?

I am trying to use the FMO (Fragment Molecular Orbital) method which works to make large (thousands of atoms) molecules more palatable for ab initio computational quantum-chemical calculations on...

29 September 2020 4,896 2 View

Regarding the running of the optimization for the metal complexes using GAMESS?

Dear RG users, I have generated the gamess input using the avogadro software for the metal complex and upon running the gamess the following error is coming "THE POINT GROUP OF THE MOLECULE IS C1...

28 September 2020 1,555 13 View

How to predict accurate Fluorescence/Vertical Emissions employing TD- DFT? Excited State Tuning Approach?

How can we predict accurate Fluorescence wavelengths employing DFT? Which is the most accurate DFT methodology currently available which can predict accurate Fluorescence wavelengths (Vertical...

05 August 2020 4,345 1 View

Looking for resources to learn computational chemistry?

I would appreciate if you can answer some of these questions: 1) Can you suggest some good resources from which I can learning computation from scratch? 2) Are ORCA and GAMESS free tools? 3) Are...

14 July 2020 5,027 2 View

Any help on running GAMESS for quantum mechanical calculations?

Respected Scientists and Researchers, I am completely new to the field of computational chemistry. I am trying to run GAMESS by taking help of some tutorial videos available on internet. However...

11 June 2020 5,094 1 View

Which level of theory choose as a reference method?

Hello everyone, I do calculations on compounds with about 25-30 atoms (hydrogen, carbon, oxygen) and about 110 electrons in a water solvent (SMD solvation model). These are optimizations and...

05 June 2020 7,102 10 View

How to interpret transition states whose Gibbs-energies are higher than the Gibbs-energies of their corresponding ground states?

I am performing DFT-calculations (gamess-us) on a reaction: ground state 1 -> transitition state -> ground state 2. (in short: gs1 -> ts -> gs2.) ts is only 0.3 kcal/mol higher in...

16 February 2020 2,261 1 View

How can electrostatic energy becomes positve while the total energy is negative in LMOEDA?

I my study of intermolecular non-covalent complexes, I have used LMO-EDA by GAMESS codes to find the seperate contributions of energy terms. In a strange finding, I observed that although total...

23 November 2019 7,396 9 View

How can electrostatic energy becomes positve while the total energy is negative in LMOEDA?

I my study of intermolecular non-covalent complexes, I have used LMO-EDA by GAMESS codes to find the seperate contributions of energy terms. In a strange finding, I observed that although total...

10 November 2019 3,703 9 View

Is it possible for historical writing to be free from perspective?

Looking forward to hear your perspectives.

08 September 2019 7,253 2 View