[molpro-user] SOS: URGENT HELP PLEASE!!!!!!!!

[Andy May]

Sherin,

According to your input:

file,2,/scratch/sherin/molpro/quino_r1443_t90_3s/quino_r1443_t90_3s.wfu

the very first time you run this input file a permanent file will be 
made since it did not previously exist.

The second time you run the calculation the file will be restarted with 
the data contained within that file, and this is shown in the output:

  PROGRAM * RESTART

Since you perform calculations for several geometries, are you sure it 
is appropriate to recover file 2? It will contain data from the last 
geometry of the last calculation which may not be appropriate for the 
first geometry in the second run.

If you want to replace the permanent file add ,new:

file,2,/scratch/sherin/molpro/quino_r1443_t90_3s/quino_r1443_t90_3s.wfu,new

I really don't know what you are trying to achieve, but I think you 
should read the documentation to be clear exactly what the file 
directives are for and when it is appropriate to use them. From what I 
can see there is no problem with your Molpro installation.

Please can you avoid sending the same question to the mailing list 
multiple times.

Best wishes,

Andy

On 30/03/11 21:25, Shireen Falah wrote:
> Dear Andy,
> Well, my job crashed again for the similar reason (it just stop with no
> error message)...I do not understand why a job may run once and then, it
> does not run again.
> I thought it is a permissions problems but it seems that it is not the
> case.
> I am attaching the input, output and batch job files.
> This time I also attached the *.inp files included in the molpro input
> file.
> I am confused now, is it permission or memory problem? how can I know
> and what shall I do to overcome such problem?
> Looking forward for your reply
> Best regards
> Sherin Alfalah
>
> ------------------------------------------------------------------------
> *From:* Andy May <MayAJ1 at cardiff.ac.uk>
> *To:* Shireen Falah <shireen.alfalah at yahoo.com>
> *Cc:* molpro-user at molpro.net
> *Sent:* Tue, March 29, 2011 9:07:35 PM
> *Subject:* Re: [molpro-user] SOS: URGENT HELP PLEASE!!!!!!!!
>
> Sherin,
>
> 1. Without the contents of the include files it is impossible to exactly
> replicate what you are trying to do.
>
> 2. 2000,m is roughly 16Gb of memory is this correct for the system, see:
>
> http://www.molpro.net/pipermail/molpro-user/2010-April/003723.html
>
> for details on memory specification.
>
> 3. You are using patch level 1, please install the highest patch level
> version.
>
> 4. It appears (without being able to see the other included files) the
> job crashes here:
>
> multi
> START,2140.2;
>
> This would occur if /scratch/sherin/molpro/test/test.wf did not exist,
> does it? Certainly some file does not exist according to your output:
>
> Last System Error Message from Task 0:: Inappropriate ioctl for device
> Last System Error Message from Task 1:: No such file or directory
>
> 5. You mention installing a more recent Global Arrays, but this makes
> absolutely no sense since you are using a binary version of the code.
>
> Please can you try the above and consult the manual and examples to
> check your input is correct.
>
> Best wishes,
>
> Andy
>
> On 29/03/11 16:15, Shireen Falah wrote:
>  > Dear Molpro people,
>  > I have posted this email few days ago but I did got any reply.
>  > I *desperately *need to run my jobs and all my research is postponed and
>  > I cannot figure away to make this molpro version works.
>  > Is it a bug or what?
>  > I wonder why one should pay for a license if it does not work for him?
>  > I need to use this version because I have large active space and the
>  > 2008 version fails here!!!!
>  > *I am deeply needing any help or hints to save my work and have my jobs
>  > running?!*
>  > Looking forward for any help, please!!!!!!
>  > Best regards
>  > Sherin Alfalah
>  >
>  > ----- Forwarded Message ----
>  > *From:* Shireen Falah <shireen.alfalah at yahoo.com
> <mailto:shireen.alfalah at yahoo.com>>
>  > *To:* molpro-user at molpro.net <mailto:molpro-user at molpro.net>
>  > *Sent:* Sun, March 27, 2011 2:16:37 PM
>  > *Subject:* Fw: molpro jobs keeps crashing!!!!
>  >
>  > Dear Molpro users,
>  > As an addition to my previous email (molpro jobs keeps crashing!), I am
>  > attaching the batch job file which contains some lines saying:
>  >
>  > Last System Error Message from Task 0:: Inappropriate ioctl for device
>  > Last System Error Message from Task 1:: No such file or directory
>  > 0:Segmentation Violation error, status=: 11
>  > (rank:0 hostname:XXXXXXXXXXXXXpid:4179):ARMCI DASSERT fail.
>  > src/signaltrap.c:SigSegvHandler():312 cond:0
>  > 0: ARMCI aborting 11 (0xb).
>  > 1:Segmentation Violation error, status=: 11
>  > (rank:1 hostname:XXXXXXXXXXXXXpid:4184):ARMCI DASSERT fail.
>  > src/signaltrap.c:SigSegvHandler():312 cond:0
>  > 0: ARMCI aborting 11 (0xb).
>  > 1: ARMCI aborting 11 (0xb).
>  > system error message: Invalid argument
>  > 1: ARMCI aborting 11 (0xb).
>  > system error message: Invalid argument
>  >
>  > I have tried to install MOLPRO batch level 13 and also I have installed
>  > the latest global arrays version but my problem is not solved yet!!!
>  > Jobs that used to work before, does not work now!!!
>  > Any help would be highly appreciated!
>  > Best regards
>  > Sherin Alfalah
>  >
>  > ----- Forwarded Message ----
>  > *From:* Shireen Falah <shireen.alfalah at yahoo.com
> <mailto:shireen.alfalah at yahoo.com>>
>  > *To:* molpro-user at molpro.net <mailto:molpro-user at molpro.net>
>  > *Sent:* Sat, March 26, 2011 5:49:32 PM
>  > *Subject:* molpro jobs keeps crashing!!!!
>  >
>  > Dear Molpro users:
>  > I have a continuouslly crashign job because of memory setting!
>  > The scratch direcotory where my job is running is almost empty, so there
>  > is enough space on the directory where the calculations are running.
>  > I have parrallel molporo 2010, patch level 1.
>  > I have installed the pre-compiled version.
>  > I run molpro using the command line:
>  > /usr/local/bin/molpro -d $workdir/molpro/$1 -n 2 $1.input
>  > and somtimes I try:
>  > /usr/local/bin/molpro -d $workdir/molpro/$1 $1.input
>  > but nothing work.
>  > A sample input and output files are attached to this email.
>  > I do not know how to have my files runnign and I do not know what is the
>  > problem!
>  > Thanks in advance
>  > Best regards
>  > Sherin Alfalah
>  >
>  >
>  >
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