No subject

 Nodes     nprocs
 currituck    6
.....
 memory,7500,M

it means it might request 7500 MWord * 8 *6 = 360000MB = 360 GB of
memory in total. Could you check how much memory do you have on the machine?

Best wishes,
Manhui


Ronald Kasl wrote:
> Thanks, .. the computational chemists told me that they are aware of
> that and that they tried different amount of memory, but the output was
> the same.
> 
> ... is there any chance that you can patch the code that it shows by how
> much the memory needs to be increased --- this is what we get now .. the
> guys said that changing one line in the code would fix it , they don't
> want to bother you with it, but I thought that you may want to check on
> that
> 
> ** this is what it shows in the output file (see the attachment for more)
> ......
> 
>  For full I/O caching in triples, increase memory by********* words
> to****** Mword
> 
> **
> 
> Thanks,
> Ron
> 
> 
> 
> Manhui Wang wrote:
>> Please be aware that the memory directive in the input is in Word (not
>> Byte) per process.
>> For examples the line in your input
>> memory,500,M
>> means you might request 500 MWord of memory per process. When you run it
>> with 8 processes, it might request 500 * 8 *8 = 32GB of  memory. If
>> memory allocation in parallel exceeds the total limit, please try
>> reducing the memory or reducing the number of processes.
>>
>> Best wishes,
>> Manhui
>>
>> psc wrote:
>>   
>>> Good morning, by any chance does anybody have any experiences with
>>> sudden death of molpro? On our place this happen when runs on 8 cores in
>>> machine with 2*4 cores machine? It runs fine for awhile, but then
>>> suddenly dies ... before the job dies, the machine still have enough
>>> memory and the disk is only 32% filled.  Do you have any clues of what
>>> is happening? How do you troubleshoot such problems with molpro? The
>>> computational chemist tried to run same job on  4 cores and the job runs
>>> just fine.
>>>
>>> Thanks!
>>>
>>> This is the last portion of the output file:
>>>
>>>  DF-MP2-F12 correlation energies:
>>>  --------------------------------
>>>  Approx.                                    Singlet             Triplet
>>> Ecorr            Total Energy
>>>  DF-MP2                                -2.105468770835    
>>> -1.481892024291 -3.587360795125  -1241.433614075391
>>>  DF-MP2-F12/3*C(DX,FIX)                -3.180235173011    
>>> -1.762556768679 -4.942791941690  -1242.789045221956
>>>  DF-MP2-F12/3*C(FIX)                   -3.079029486269    
>>> -1.791231138096 -4.870260624365  -1242.716513904631
>>>  DF-MP2-F12/3C(FIX)                    -3.076495219986    
>>> -1.793891105189 -4.870386325175  -1242.716639605441
>>>
>>>  SCS-DF-MP2 energies (F_SING= 1.20000  F_TRIP= 0.62222  F_PARALLEL=
>>> 0.33333):
>>>
>>> ----------------------------------------------------------------------------
>>>
>>>  SCS-DF-MP2                            -3.448628673449  -1241.294881953715
>>>  SCS-DF-MP2-F12/3*C(DX,FIX)            -4.912984197013  -1242.759237477279
>>>  SCS-DF-MP2-F12/3*C(FIX)               -4.809379202782  -1242.655632483048
>>>  SCS-DF-MP2-F12/3C(FIX)                -4.807993173879  -1242.654246454144
>>>
>>>  Symmetry transformation completed.
>>>
>>>  Number of N-1 electron functions:              63
>>>  Number of N-2 electron functions:            2016
>>>  Number of singly external CSFs:             19467
>>>  Number of doubly external CSFs:         189491778
>>>  Total number of CSFs:                   189511246
>>>
>>>  Pair and operator lists are different
>>>
>>>  Length of J-op  integral file:             163.14 GB
>>>  Length of K-op  integral file:             113.78 GB
>>>  Length of 3-ext integral record:             0.00 MB
>>>
>>>  Memory could be reduced to2370.6 Mword without degradation in triples
>>>
>>>
>>> forrtl: error (69): process interrupted (SIGINT)
>>> forrtl: error (69): process interrupted (SIGINT)
>>> forrtl: error (69): process interrupted (SIGINT)
>>> forrtl: error (69): process interrupted (SIGINT)
>>> forrtl: error (69): process interrupted (SIGINT)
>>> forrtl: error (69): process interrupted (SIGINT)
>>> forrtl: error (69): process interrupted (SIGINT)
>>> Image              PC                Routine            Line        Source
>>> molprop_2009_1_Li  000000000262888F  Unknown               Unknown  Unknown
>>> molprop_2009_1_Li  00000000025FFB96  Unknown               Unknown  Unknown
>>> molprop_2009_1_Li  000000000219B509  Unknown               Unknown  Unknown
>>> molprop_2009_1_Li  000000000219C545  Unknown               Unknown  Unknown
>>> molprop_2009_1_Li  000000000219F48D  Unknown               Unknown  Unknown
>>> molprop_2009_1_Li  000000000171D1F7  Unknown               Unknown  Unknown
>>> molprop_2009_1_Li  00000000017184C5  Unknown               Unknown  Unknown
>>> molprop_2009_1_Li  00000000004BAD99  Unknown               Unknown  Unknown
>>> molprop_2009_1_Li  00000000004B5AE5  Unknown               Unknown  Unknown
>>> molprop_2009_1_Li  000000000043DD2C  Unknown               Unknown  Unknown
>>> libc.so.6          00007F91CAF48ABD  Unknown               Unknown  Unknown
>>> molprop_2009_1_Li  000000000043DC29  Unknown               Unknown  Unknown
>>> [0]0:Return code = 0, signaled with Killed
>>> [0]1:Return code = 1
>>> [0]2:Return code = 1
>>> [0]3:Return code = 1
>>> [0]4:Return code = 1
>>> [0]5:Return code = 1
>>> [0]6:Return code = 1
>>> [0]7:Return code = 1
>>>
>>> _______________________________________________
>>> Molpro-user mailing list
>>> Molpro-user at molpro.net
>>> http://www.molpro.net/mailman/listinfo/molpro-user
>>>     
>>   

-- 
-----------
Manhui  Wang
School of Chemistry, Cardiff University,
Main Building, Park Place,
Cardiff CF10 3AT, UK
Telephone: +44 (0)29208 76637