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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
> <https://maps.google.com/?q=247+%0D%0A184+Hope+Street+%0D%0AProvidence,+RI+02912&entry=gmail&source=g>
> 184 Hope Street
> <https://maps.google.com/?q=184+Hope+Street+%0D%0AProvidence,+RI+02912&entry=gmail&source=g>
> Providence, RI 02912
> (401) 863-2153
> http://brown.edu/go/catalyst
>
>
>
>
> --
>
> Andrew Peterson
> Associate Professor
> Brown University School of Engineering
> Barus & Holley 247
> <https://maps.google.com/?q=247+%0D%0A184+Hope+Street+%0D%0AProvidence,+RI+02912&entry=gmail&source=g>
> 184 Hope Street
> <https://maps.google.com/?q=184+Hope+Street+%0D%0AProvidence,+RI+02912&entry=gmail&source=g>
> Providence, RI 02912
> (401) 863-2153
> http://brown.edu/go/catalyst
>
>
>
>
> --
>
> Andrew Peterson
> Associate Professor
> Brown University School of Engineering
> Barus & Holley 247
> <https://maps.google.com/?q=247+%0D%0A184+Hope+Street+%0D%0AProvidence,+RI+02912&entry=gmail&source=g>
> 184 Hope Street
> <https://maps.google.com/?q=184+Hope+Street+%0D%0AProvidence,+RI+02912&entry=gmail&source=g>
> 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