how to instal firefly in abalone

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how to instal firefly in abalone

sadia tanweer
I want to run firefly in abalone but after installing its not running.error is showing regarding parallel running of the program.for that its asking for smp/multicore simulator and mpi impletation.can you tell me how to obtain it.
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Re: how to instal firefly in abalone

agilemolecule
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Firefly does not require MPI installation.
Maybe you have installed alternative dlls?
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Re: how to instal firefly in abalone

sadia tanweer

Can you tell me the procedure of installing firefly in abalone.

On Apr 21, 2015 10:48 AM, "agilemolecule [via Forum]" <[hidden email]> wrote:
Firefly does not require MPI installation.
Maybe you have installed alternative dlls?


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Re: how to instal firefly in abalone

agilemolecule
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Put the .exe and .dll files of the Firefly main distribution folder in the \abalone\Firefly folder, but not the files from a subfolder inside the Firefly distribution.

The Firefly site described what dll used for what mode of operation.
The mpibind.dll of the current Firefly distribution is that which is necessary to work with Abalone.

sadia tanweer wrote
Can you tell me the procedure of installing firefly in abalone.
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Re: how to instal firefly in abalone

sadia tanweer

I did this but there is an error.Its saying "please check that there are firefly and dynamic library files in \firefly\ folder or in the folder written in \firefly\path.txt file.

On Apr 21, 2015 12:09 PM, "agilemolecule [via Forum]" <[hidden email]> wrote:
Put the .exe and .dll files of the Firefly main distribution folder in the \abalone\Firefly folder, but not the files from a subfolder inside the Firefly distribution.

The Firefly site described what dll used for what mode of operation.
The mpibind.dll of the current Firefly distribution is that which is necessary to work with Abalone.

sadia tanweer wrote
Can you tell me the procedure of installing firefly in abalone.



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Re: how to instal firefly in abalone

sadia tanweer
In reply to this post by agilemolecule

After i run the program there is a warning saying ***ERROR***IN PARALLEL MODE***ERROR***

On Apr 21, 2015 7:14 PM, "sadia tanweer" <[hidden email]> wrote:

I did this but there is an error.Its saying "please check that there are firefly and dynamic library files in \firefly\ folder or in the folder written in \firefly\path.txt file.

On Apr 21, 2015 12:09 PM, "agilemolecule [via Forum]" <[hidden email]> wrote:
Put the .exe and .dll files of the Firefly main distribution folder in the \abalone\Firefly folder, but not the files from a subfolder inside the Firefly distribution.

The Firefly site described what dll used for what mode of operation.
The mpibind.dll of the current Firefly distribution is that which is necessary to work with Abalone.

sadia tanweer wrote
Can you tell me the procedure of installing firefly in abalone.



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Re: how to instal firefly in abalone

agilemolecule
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sadia tanweer wrote
After i run the program there is a warning saying ***ERROR***IN PARALLEL
MODE***ERROR***
Can you send me the files:
\abalone\Firefly\!task.inp
\abalone\Firefly\!task.log





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Re: how to instal firefly in abalone

sadia tanweer
i couldnot find \abalone\firefly\!task,log

On Tue, Apr 21, 2015 at 10:22 PM, agilemolecule [via Forum] <[hidden email]> wrote:
sadia tanweer wrote
After i run the program there is a warning saying ***ERROR***IN PARALLEL
MODE***ERROR***
Can you send me the files:
\abalone\Firefly\!task.inp
\abalone\Firefly\!task.log








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!task.inp (1K) Download Attachment
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Re: how to instal firefly in abalone

agilemolecule
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This is not a problem of software. look at !task.log :

           ***** FAILURE TO LOCATE STATIONARY POINT, SCF HAS NOT CONVERGED
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Re: how to instal firefly in abalone

sadia tanweer

How do i solve this problem?

On Apr 22, 2015 12:44 AM, "agilemolecule [via Forum]" <[hidden email]> wrote:
This is not a problem of software. look at !task.log :

           ***** FAILURE TO LOCATE STATIONARY POINT, SCF HAS NOT CONVERGED



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Re: how to instal firefly in abalone

agilemolecule
Administrator
I see two problems here:

1. You have a bad starting geometry. Before starting quantum calculation optimize it by molecular mechanics or manually put a reasonable bond lengths.

2. And there is a really software problem:

*** ERROR *** IN PARALLEL MODE *** ERROR ***
 AT PRESENT, FIREFLY CANNOT RUN PARALLEL MOPAC JOBS

I did not know that the AM1 does not work in parallel. In the next version it will be fixed.
Until you can generate !task.inp by Abalone (T button), and then run the Firefly in series (_run.bat).
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Re: how to instal firefly in abalone

sadia tanweer

I tried.its still crashing.please fix it ASAP

On Apr 22, 2015 12:59 AM, "agilemolecule [via Forum]" <[hidden email]> wrote:
I see two problems here:

1. You have a bad starting geometry. Before starting quantum calculation optimize it by molecular mechanics or manually put a reasonable bond lengths.

2. And there is a really software problem:

*** ERROR *** IN PARALLEL MODE *** ERROR ***
 AT PRESENT, FIREFLY CANNOT RUN PARALLEL MOPAC JOBS

I did not know that the AM1 does not work in parallel. In the next version it will be fixed.
Until you can generate !task.inp by Abalone (T button), and then run the Firefly in series (_run.bat).



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Re: how to instal firefly in abalone

agilemolecule
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sadia tanweer wrote
I tried.its still crashing.please fix it ASAP
This is not crashing.
File C2H3N-min-ad_hoc.mlm is after MM optimization. C2H3N-min-ad_hoc.mlm
C2H3N-min-AM1.mlm is after AM1 optimization. C2H3N-min-AM1.mlm
Log !task.log
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Re: how to instal firefly in abalone

agilemolecule
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In reply to this post by sadia tanweer
In any case, I can not recommend a preliminary optimization with AM1.
Rough optimization can be done in ad hoc mode, and then work with ab initio methods.
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Re: how to instal firefly in abalone

agilemolecule
Administrator
In reply to this post by sadia tanweer
sadia tanweer wrote
i couldnot find \abalone\firefly\!task,log
Maybe your problems are related to something else? Such as file permissions.
Can you work with a Firefly without Abalone?
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Re: how to instal firefly in abalone

Andrei
Hello,
I tried to use Abalone for working with new Firefly version
(Firefly 8.1.1), but could not do that either by path.txt creation
or by copying the .exe and .dll files to Abalone/Firefly folder.
I checked the .bat files, they had the old firefly8.exe filename,
instead of firefly811.exe, but fixing that does not solve the problem.

What would you recommend?
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Re: how to instal firefly in abalone

agilemolecule
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Rename it.

Andrei wrote
Hello,
I tried to use Abalone for working with new Firefly version
(Firefly 8.1.1), but could not do that either by path.txt creation
or by copying the .exe and .dll files to Abalone/Firefly folder.
I checked the .bat files, they had the old firefly8.exe filename,
instead of firefly811.exe, but fixing that does not solve the problem.

What would you recommend?