How to Allocate Processor and Memory to Gabedit on windows 11?

[Cachaneski-Lopes]

I work with materials modeling and simulation, and among the software I use is Gabedit. When I use it, I am unable to take full advantage of my device's processing power; in fact, the CPU usage does not exceed 14%. The biggest problem is that when performing tasks such as calculating the electronic density of a structure, the software displays an error message indicating that it is unable to allocate the 48000 bytes of computed data, even though I have 32 GB of RAM on my device.

To solve the problem, I tried increasing the software's priority in the Task Manager and increasing the virtual memory, but neither solution worked.

[allouchear]

Hello Cachaneski-Lopes, This is probably due to reading of MO not to computing the density. Ca you please send me the file containing the MOs and the basis ? Best Abdulrahman

Le mar. 2 juil. 2024 à 15:18, Cachaneski-Lopes @.***> a écrit :

I work with materials modeling and simulation, and among the software I use is Gabedit. When I use it, I am unable to take full advantage of my device's processing power; in fact, the CPU usage does not exceed 14%. The biggest problem is that when performing tasks such as calculating the electronic density of a structure, the software displays an error message indicating that it is unable to allocate the 48000 bytes of computed data, even though I have 32 GB of RAM on my device.

To solve the problem, I tried increasing the software's priority in the Task Manager and increasing the virtual memory, but neither solution worked.

— Reply to this email directly, view it on GitHub https://github.com/allouchear/gabedit/issues/1, or unsubscribe https://github.com/notifications/unsubscribe-auth/ASNPNJJZLFYOTVKIM3PRWVTZKKSDTAVCNFSM6AAAAABKHRQKS6VHI2DSMVQWIX3LMV43ASLTON2WKOZSGM4DMMRTGU3TAMQ . You are receiving this because you are subscribed to this thread.Message ID: @.***>

[Cachaneski-Lopes]

I am sharing with you a structure that I was calculating the density to do the MEP as an example https://drive.google.com/file/d/1J4Gh_6WE6Nh5KYOpijsPjerO4QTWxgkH/view?usp=sharing If I put more than 240 points on the electron density grid, the error message appears. Due to the size of the structure, this number of points is not enough to obtain a good image, but with a greater number than this the software breaks down.

I have always used the software on Ubuntu and never had this problem, however I acquired a new computer and I am avoiding changing the operating system or even dual booting while the device is in the warranty period. When contacting Microsoft, they advised me to contact the developer to find out if there would be any limitation in the software in fully using the processors and memory.

Hello Cachaneski-Lopes, This is probably due to reading of MO not to computing the density. Ca you please send me the file containing the MOs and the basis ? Best Abdulrahman Le mar. 2 juil. 2024 à 15:18, Cachaneski-Lopes @.***> a écrit : …

[allouchear]

Dear Cachaneski-Lopes, Finally, I cannot find any bug. It is work on my Linux machine. However, the calculation is very slow (large molecules). I recommend you to compute the grid using g16 and save it in .cube. You can use cube keyword (or cubegen tool of g16) This is an example for generating density for h2o : %chk=h2o

P B3LYP/6-311G Cube=(256, Density, Full)

Gfinput IOP(6/7=3) Pop=full Test Density=Current

Units(Ang,Deg)

Input file generated by gabedit...

0 1 O 0 0.0000000000 -0.3880000000 0.0000000000 H 0 0.7510000000 0.1940000000 0.0000000000 H 0 -0.7510000000 0.1940000000 0.0000000000

h2oDensity.cube

Best regards Abdulrahman

Le mar. 2 juil. 2024 à 16:51, Cachaneski-Lopes @.***> a écrit :

I am sharing with you a structure that I was calculating the density to do the MEP as an example https://drive.google.com/file/d/1J4Gh_6WE6Nh5KYOpijsPjerO4QTWxgkH/view?usp=sharing http://url If I put more than 240 points on the electron density grid, the error message appears. Due to the size of the structure, this number of points is not enough to obtain a good image, but with a greater number than this the software breaks down.

Hello Cachaneski-Lopes, This is probably due to reading of MO not to computing the density. Ca you please send me the file containing the MOs and the basis ? Best Abdulrahman Le mar. 2 juil. 2024 à 15:18, Cachaneski-Lopes @.***> a écrit : … <#m-5479236154382848093>

— Reply to this email directly, view it on GitHub https://github.com/allouchear/gabedit/issues/1#issuecomment-2203424512, or unsubscribe https://github.com/notifications/unsubscribe-auth/ASNPNJLZQHLDXGGWL4JJQQ3ZKK47JAVCNFSM6AAAAABKHRQKS6VHI2DSMVQWIX3LMV43OSLTON2WKQ3PNVWWK3TUHMZDEMBTGQZDINJRGI . You are receiving this because you commented.Message ID: @.***>

[Cachaneski-Lopes]

Dear Cachaneski-Lopes, Finally, I cannot find any bug. It is work on my Linux machine. However, the calculation is very slow (large molecules). I recommend you to compute the grid using g16 and save it in .cube. You can use cube keyword (or cubegen tool of g16) This is an example for generating density for h2o : %chk=h2o #P B3LYP/6-311G Cube=(256, Density, Full) # Gfinput IOP(6/7=3) Pop=full Test Density=Current # Units(Ang,Deg) Input file generated by gabedit... 0 1 O 0 0.0000000000 -0.3880000000 0.0000000000 H 0 0.7510000000 0.1940000000 0.0000000000 H 0 -0.7510000000 0.1940000000 0.0000000000 h2oDensity.cube Best regards Abdulrahman Le mar. 2 juil. 2024 à 16:51, Cachaneski-Lopes @.> a écrit : … I am sharing with you a structure that I was calculating the density to do the MEP as an example https://drive.google.com/file/d/1J4Gh_6WE6Nh5KYOpijsPjerO4QTWxgkH/view?usp=sharing http://url If I put more than 240 points on the electron density grid, the error message appears. Due to the size of the structure, this number of points is not enough to obtain a good image, but with a greater number than this the software breaks down. Hello Cachaneski-Lopes, This is probably due to reading of MO not to computing the density. Ca you please send me the file containing the MOs and the basis ? Best Abdulrahman Le mar. 2 juil. 2024 à 15:18, Cachaneski-Lopes @.> a écrit : … <#m-5479236154382848093> — Reply to this email directly, view it on GitHub <#1 (comment)>, or unsubscribe https://github.com/notifications/unsubscribe-auth/ASNPNJLZQHLDXGGWL4JJQQ3ZKK47JAVCNFSM6AAAAABKHRQKS6VHI2DSMVQWIX3LMV43OSLTON2WKQ3PNVWWK3TUHMZDEMBTGQZDINJRGI . You are receiving this because you commented.Message ID: @.***>

As I said, I've never had any problems on Linux, returning to the original topic, how to allocate memory and processors to Gabedit on Windows, so it's not possible to do this?

[allouchear]

The code of Gabedit is the same for Windows and Linux. Gabedit take all available memory and all cores. For cores you can reduce the number using OMP_NUM_THREADS variable before running of Gabedit under a windows terminal.

Le jeu. 11 juil. 2024 à 16:42, Cachaneski-Lopes @.***> a écrit :

Dear Cachaneski-Lopes, Finally, I cannot find any bug. It is work on my Linux machine. However, the calculation is very slow (large molecules). I recommend you to compute the grid using g16 and save it in .cube. You can use cube keyword (or cubegen tool of g16) This is an example for generating density for h2o : %chk=h2o #P B3LYP/6-311G Cube=(256, Density, Full) # Gfinput IOP(6/7=3) Pop=full Test Density=Current # Units(Ang,Deg) Input file generated by gabedit... 0 1 O 0 0.0000000000 -0.3880000000 0.0000000000 H 0 0.7510000000 0.1940000000 0.0000000000 H 0 -0.7510000000 0.1940000000 0.0000000000 h2oDensity.cube Best regards Abdulrahman Le mar. 2 juil. 2024 à 16:51, Cachaneski-Lopes @.

> a écrit : … <#m1523729633603195840> I am sharing with you a structure that I was calculating the density to do the MEP as an example https://drive.google.com/file/d/1J4Gh_6WE6Nh5KYOpijsPjerO4QTWxgkH/view?usp=sharing https://drive.google.com/file/d/1J4Gh_6WE6Nh5KYOpijsPjerO4QTWxgkH/view?usp=sharing http://url http://url If I put more than 240 points on the electron density grid, the error message appears. Due to the size of the structure, this number of points is not enough to obtain a good image, but with a greater number than this the software breaks down. Hello Cachaneski-Lopes, This is probably due to reading of MO not to computing the density. Ca you please send me the file containing the MOs and the basis ? Best Abdulrahman Le mar. 2 juil. 2024 à 15:18, Cachaneski-Lopes @.> a écrit : … <#m-5479236154382848093> — Reply to this email directly, view it on GitHub <#1 (comment) https://github.com/allouchear/gabedit/issues/1#issuecomment-2203424512>, or unsubscribe https://github.com/notifications/unsubscribe-auth/ASNPNJLZQHLDXGGWL4JJQQ3ZKK47JAVCNFSM6AAAAABKHRQKS6VHI2DSMVQWIX3LMV43OSLTON2WKQ3PNVWWK3TUHMZDEMBTGQZDINJRGI . You are receiving this because you commented.Message ID: @.***>

As I said, I've never had any problems on Linux, returning to the original topic, how to allocate memory and processors to Gabedit on Windows, so it's not possible to do this?

— Reply to this email directly, view it on GitHub https://github.com/allouchear/gabedit/issues/1#issuecomment-2223120924, or unsubscribe https://github.com/notifications/unsubscribe-auth/ASNPNJMNUOWXUTYSJW434SDZL2KUXAVCNFSM6AAAAABKHRQKS6VHI2DSMVQWIX3LMV43OSLTON2WKQ3PNVWWK3TUHMZDEMRTGEZDAOJSGQ . You are receiving this because you commented.Message ID: @.***>

[Cachaneski-Lopes]

Hello Mr. Abdulrahman, I hope you are well!

How can I fix this error on Gabedit? When I started this issue, it was the reason to ask how to allocate more memory to the software. In this routine I'm just trying to get the frontier molecular orbitals.