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Great -- glad you got it to work out.

On Thu, Jul 26, 2018 at 1:57 PM, Pushkar G Ghanekar <[log in to unmask]> wrote:

Hello Prof. Peterson,

 

The error, as you initially suggested, was with the f2py module setup which is hopefully now sorted. The amp in-built test suit passed without any errors. Thanks for your help.

 

Regards,

Pushkar

 

From: Amp Users List <[log in to unmask]> on behalf of "Peterson, Andrew" <[log in to unmask]>
Reply-To: Amp Users List <[log in to unmask]>
Date: Tuesday, 24 July 2018 at 2:27 PM


To: "[log in to unmask]" <[log in to unmask]>
Subject: Re: New to amp

 

Ok, then it's just a matter of getting those installed. Have you followed the install instructions regarding f2py?

 

On Tue, Jul 24, 2018 at 2:11 PM, Pushkar G Ghanekar <[log in to unmask]> wrote:

Hello Prof. Peterson,

 

Yes I do. This is how the error looks like:

UserWarning: Did not find fortran modules.warnings.warn('Did not find fortran modules.')

 

Pushkar

 

From: Amp Users List <[log in to unmask]> on behalf of "Peterson, Andrew" <[log in to unmask]>
Reply-To: Amp Users List <[log in to unmask]>
Date: Tuesday, 24 July 2018 at 2:09 PM


To: "[log in to unmask]" <[log in to unmask]>
Subject: Re: New to amp

 

Yep, your original guess was correct -- this is because the fortran modules were not compiled or linked properly.

 

If you open a python interpreter and type "from amp import *" do you get a warning about the fortran modules being missing?

 

 

 

On Tue, Jul 24, 2018 at 1:23 PM, Pushkar G Ghanekar <[log in to unmask]> wrote:

Hello,

 

I couldn’t quite figure out what the error meant so I have attached the file with this mail. Also I am currently using amp 0.6 and python 2.7 on anaconda 5.0.

 

Thanks,

Pushkar

 

From: Amp Users List <[log in to unmask]> on behalf of "Peterson, Andrew" <[log in to unmask]>
Reply-To: Amp Users List <[log in to unmask]>
Date: Tuesday, 24 July 2018 at 1:11 PM
To: "[log in to unmask]" <[log in to unmask]>
Subject: Re: New to amp

 

Also I should note the location of those /tmp/tmp* files is given in calc-log.txt, near the bottom of the file you sent.

 

On Tue, Jul 24, 2018 at 1:09 PM, Peterson, Andrew <[log in to unmask]> wrote:

It's almost certainly a problem in (at least one of) the worker sessions. Try looking at the files created by the workers (/tmp/tmp*). If you can't make sense of the error there, please send one of those log files back to the list.

 

On Tue, Jul 24, 2018 at 12:50 PM, Pushkar G Ghanekar <[log in to unmask]> wrote:

Hello,

 

I am trying to run a simple test calculation using amp. Calculation is fitting potential energy surface for bulk Pt lattice cell which changes the LC incrementally. However doing so I am not able to train the amp for the given trajectories of Pt bulk cells. Whenever I initiate the code it gets stuck on following line:

 

                                                          Energy

Step                Time   Loss (SSD)   EnergyRMSE     MaxResid

===== =================== ============ ============ ============

 

Is this because I don’t have fortran modules configured?

I have attached the log files and main python file with this mail for reference.

 

Regards,

Pushkar

 



--

Andrew Peterson
Associate Professor
Brown University School of Engineering
Barus & Holley 247
184 Hope Street
Providence, RI 02912
(401) 863-2153
http://brown.edu/go/catalyst




--

Andrew Peterson
Associate Professor
Brown University School of Engineering
Barus & Holley 247
184 Hope Street
Providence, RI 02912
(401) 863-2153
http://brown.edu/go/catalyst




--

Andrew Peterson
Associate Professor
Brown University School of Engineering
Barus & Holley 247
184 Hope Street
Providence, RI 02912
(401) 863-2153
http://brown.edu/go/catalyst




--

Andrew Peterson
Associate Professor
Brown University School of Engineering
Barus & Holley 247
184 Hope Street
Providence, RI 02912
(401) 863-2153
http://brown.edu/go/catalyst




--
Andrew Peterson
Associate Professor
Brown University School of Engineering
Barus & Holley 247
184 Hope Street
Providence, RI 02912
(401) 863-2153
http://brown.edu/go/catalyst