restarting COSMO calculation
Clicked A Few Times
6:34:09 AM PDT - Thu, Jul 12th 2012
Hi,

Is it not possible to restart a COSMO calculation in NWChem? When I tried to so (as the SCF on a cation takes forever to converge) with NWChem 6.0 I get the following error message at the end of my output:

...... end of -cosmo- initialization ......


                     188 

>End of File                                                                    

gridfileopen: eaf_read failed    -1977

------------------------------------------------------------------------

------------------------------------------------------------------------

 current input line : 

    0: 

------------------------------------------------------------------------

------------------------------------------------------------------------

An error occured while trying to read or write to disk space

------------------------------------------------------------------------

For more information see the NWChem manual at 

http://nwchemgit.github.io/index.php/NWChem_Documentation




For further details see manual section:
188:188:gridfileopen: eaf_read failed:: -1977
                     308 

>End of File                                                                    

gridfileopen: eaf_read failed    -1977

------------------------------------------------------------------------

------------------------------------------------------------------------

 current input line : 

    0: 

------------------------------------------------------------------------

------------------------------------------------------------------------

An error occured while trying to read or write to disk space

------------------------------------------------------------------------

For more information see the NWChem manual at 

http://nwchemgit.github.io/index.php/NWChem_Documentation




For further details see manual section

etc. etc. etc.

Thanks in advance,

Martijn

Forum Vet
10:57:43 AM PDT - Mon, Jul 16th 2012
Hi Martijn,

This should work. Can you post the input deck. Also, did you set the permanent_dir variable?

Bert


Quote:Martijn Jul 12th 1:34 pm
Hi,

Is it not possible to restart a COSMO calculation in NWChem? When I tried to so (as the SCF on a cation takes forever to converge) with NWChem 6.0 I get the following error message at the end of my output:

...... end of -cosmo- initialization ......


                     188 

>End of File                                                                    

gridfileopen: eaf_read failed    -1977

------------------------------------------------------------------------

------------------------------------------------------------------------

 current input line : 

    0: 

------------------------------------------------------------------------

------------------------------------------------------------------------

An error occured while trying to read or write to disk space

------------------------------------------------------------------------

For more information see the NWChem manual at 

http://nwchemgit.github.io/index.php/NWChem_Documentation




For further details see manual section:
188:188:gridfileopen: eaf_read failed:: -1977
                     308 

>End of File                                                                    

gridfileopen: eaf_read failed    -1977

------------------------------------------------------------------------

------------------------------------------------------------------------

 current input line : 

    0: 

------------------------------------------------------------------------

------------------------------------------------------------------------

An error occured while trying to read or write to disk space

------------------------------------------------------------------------

For more information see the NWChem manual at 

http://nwchemgit.github.io/index.php/NWChem_Documentation




For further details see manual section

etc. etc. etc.

Thanks in advance,

Martijn

Clicked A Few Times
8:47:58 AM PDT - Tue, Jul 17th 2012
Hi,

Okay. This is my input deck for the restart:

restart min
basis
C library 6-31G**

H library 6-31G**
end
dft
xc xcamb88 1.00 lyp 0.81 vwn_5 0.19 hfexch 1.00
cam 0.33 cam_alpha 0.19 cam_beta 0.46
direct
iterations 100
ODFT
MULT 2
end
cosmo
dielec 2.3
end
TASK DFT ENERGY

Where I essentially removed the coordinates and the charge line.

No I didn't use the permanent_dir variable. All files get written to the work directory in which the calculations runs on our Cray XE6.

Thanks in advance,

Martijn

Forum Vet
1:29:59 PM PDT - Tue, Jul 17th 2012
I believe this may have been a bug in NWChem 6.0 that got fixed in the latest release. Could you please try 6.1?

Bert


Quote:Martijn Jul 17th 3:47 pm
Hi,

Okay. This is my input deck for the restart:

restart min
basis
C library 6-31G**

H library 6-31G**
end
dft
xc xcamb88 1.00 lyp 0.81 vwn_5 0.19 hfexch 1.00
cam 0.33 cam_alpha 0.19 cam_beta 0.46
direct
iterations 100
ODFT
MULT 2
end
cosmo
dielec 2.3
end
TASK DFT ENERGY

Where I essentially removed the coordinates and the charge line.

No I didn't use the permanent_dir variable. All files get written to the work directory in which the calculations runs on our Cray XE6.

Thanks in advance,

Martijn

Clicked A Few Times
8:37:48 AM PDT - Wed, Jul 18th 2012
Dear Bert,

Thanks. Switching to 6.1 did the trick. That means the job didn't die upon starting. On the other hand it didn't really seem to restart either but basically completely repeat the calculation from scratch. Convergence in 6.1, however, seems much fast than 6.0 so I still have a converged energy now.

Cheers,

Martijn


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