[molpro-user] RESTART: optimization task

[Grant Hill]

Dear Oleg,

I suggest that you read the section of the users manual on file handling (section 7 in the version in front of me). Typically to restart a calculation you will need to make file 2 permanent and by default this should be saved in the wfu directory within your home directory.

I do not know if this will work perfectly in your particular case, but it is the best place to start.

Hope this helps,

Grant


On 21 Jul 2010, at 12:10, Ol Ga wrote:

> Dear Grant,
> 
> Thank you for attention to my post in the mail list. I would provide
> additional requested information.
> 
> The job was submitted from the same user directory on the same nodes.
> But I should underline that the scheduler system deletes files in
> tmp-directory, but doesn't delete anything in user directory.
> 
> A part of output file concerning to RESTART program:
> ==========
> PROGRAM * RESTART
> **********************************************************************************************************************************
> PROGRAMS   *        TOTAL   RESTART
> CPU TIMES  *         0.25      0.00
> REAL TIME  *         0.65 SEC
> DISK USED  *         0.00 MB
> **********************************************************************************************************************************
> SETTING GEOMTYP        =    XYZ
> 
> Variable memory set to  500000000 words,  buffer space   230000 words
> 
> SETTING BASIS          =    O=VDZ,C=VDZ,H=VDZ
> ========= etc.
> 
> What keyword or something else should I apply to make this type of job
> (geom. opt. with numerical hessian and gradients) restartable?
> 
> I would hope I clarified the situation. But I can provide any
> additional information missed by my unavailability to make a diagnosis
> of the problem. Possible the scheduler system deleted something
> important like file with last geom. or gradients or etc etc.
> 
> Sincerely,
> Oleg
> 
> 
> On 7/21/10, Grant Hill <jghill at wsu.edu> wrote:
>> Dear Oleg,
>> 
>> Are you making file 2 permanent anywhere? I'm not sure how the job could be
>> restarted without it.
>> 
>> 
>> Grant
>> 
>> 
>> On 21 Jul 2010, at 08:08, Ol Ga wrote:
>> 
>>> Dear Molpro Users and Developers,
>>> 
>>> I observed a problem with a RESTART capability of a molpro job: MOLPRO
>>> didn't make a restart of geometry optimization when I used mentioned
>>> below input. It starts usual calculation - freq. calculation, then
>>> opt.
>>> Would I ask you please how to overcome the situation? The calculation
>>> takes a lot of time but time-limit is a hard limit of a cluster (but
>>> freq. calculation passed with several geom. opt. cycles).
>>> 
>>> A restart file:
>>> 
>>> ***for molpro
>>> RESTART;
>>> memory, 500,m
>>> geomtyp=xyz
>>> geometry={
>>> 9
>>> 
>>> C              1.2161039424  -0.2039410323   0.5982856002
>>> C              2.0014322291  -0.2678446520  -0.5478486196
>>> H              2.7259403611   0.4959259713  -0.7623311408
>>> H              1.7916050225  -0.9833194730  -1.3218753720
>>> H              0.6492539822  -1.0679929648   0.8949804060
>>> H              1.5335932676   0.4278736078   1.4072982739
>>> O             -0.2716324651   0.9144777229   0.1781837837
>>> O             -1.8618804350  -0.5856308591   0.3288621744
>>> O             -1.2522679048   0.1780536793  -0.4556371056
>>> }
>>> basis={O=VDZ,C=VDZ,H=VDZ}
>>> {hf;wf,40,1,0,0}
>>> {multi,MAXIT=512;occ,24;closed,15;wf,40,1,0,0}
>>> {rs2с,maxit=512,maxit=512}
>>> FREQUENCIES,TASKREC=5500.2;
>>> {optg,root=2,gradient=1.d-3,MAXIT=100,method=QSD}
>>> --
>>> 
>>> A job aborted by time-scheduler:
>>> 
>>> ***for molpro
>>> memory, 500,m
>>> geomtyp=xyz
>>> geometry={
>>> 9
>>> 
>>> C              1.2161039424  -0.2039410323   0.5982856002
>>> C              2.0014322291  -0.2678446520  -0.5478486196
>>> H              2.7259403611   0.4959259713  -0.7623311408
>>> H              1.7916050225  -0.9833194730  -1.3218753720
>>> H              0.6492539822  -1.0679929648   0.8949804060
>>> H              1.5335932676   0.4278736078   1.4072982739
>>> O             -0.2716324651   0.9144777229   0.1781837837
>>> O             -1.8618804350  -0.5856308591   0.3288621744
>>> O             -1.2522679048   0.1780536793  -0.4556371056
>>> }
>>> basis={O=VDZ,C=VDZ,H=VDZ}
>>> {hf;wf,40,1,0,0}
>>> {multi,MAXIT=512;occ,24;closed,15;wf,40,1,0,0}
>>> {rs2с,maxit=512,maxit=512}
>>> FREQUENCIES,TASKREC=5500.2;
>>> {optg,root=2,gradient=1.d-3,MAXIT=100,method=QSD}
>>> ---
>>> 
>>> 
>>> Sincerely,
>>> PhD student Oleg Gadzhiev
>>> 
>>> PS: I have read in the list about problems with restarts. i hope my
>>> case can be successfully passed.
>>> _______________________________________________
>>> Molpro-user mailing list
>>> Molpro-user at molpro.net
>>> http://www.molpro.net/mailman/listinfo/molpro-user
>> 
>> 
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