[molpro-user] gmainv1 failure

[csong]

Dear andy

Thanks for your reply

I have run molpro with lower memory as you suggested, and the details are as
following: 

if memory option adopt default value 
Variable memory set to  8000000 words,  buffer space   230000 words
the calculation stops in a few minutes at HF calculation 
error in output file: 
"NOT ENOUGH MEMORY IN SUBROUTINE AOSORT.
 ERROR EXIT
 CURRENT STACK:      MAIN"

if memory,480,M option was used
the calculation stops at CCSD step
error in output file:
 "Multipassing necessary in transformation. To avoid, increase memory by    

1167114599 words
 NPASS IN TRSOR3           3
 insufficient memory available - require     96835362  have     84660125
 the request was for real words
 ERROR EXIT
 CURRENT STACK:      MAIN"

if memory,300,M option was used
the calculation stops at CCSD step
error in output file:
"Multipassing necessary in transformation. To avoid, increase memory by   
1347114599 words
NPASS IN TRSOR3           5
insufficient memory available - require    193670724  have     98359007
the request was for real words
ERROR EXIT
CURRENT STACK:      MAIN
"

so apparently, our ccsd calculation need more memory and the memory option must be
defined 
but the system have 12GB ~98304MW memory

When we define more than 480MW memory for the calculation
run molpro will give "gmainv1 failure to allocate XXXXXX" in linux
and the outpue file show error:
"Failure in attempting memory allocation of XXXXXX words (XXXX Mbyte)
This error has been generated by the operating system,
and may be the result of insufficient system memory or paging space
In order to avoid the problem in the MOLPRO context,
consider also reducing the requested memory through
the MEMORY input command, or the -m command line option
gmainv1 failure to allocate XXXXXX

 ERROR EXIT
 CURRENT STACK:      MAIN



**********************************************************************************
*
*******************************
 insufficient memory available - require           XX  have            0
 the request was for real words

 RECURSIVE CALL OF FEHLER. EMERGENCY STOP.
 FILE INFORMATION MAY BE LOST

 RECURSIVE CALL OF ERROR HANDLER, FILE INFORMATION MAY BE LOST
"

but when the memory for molpro set to 11GB
the error in output file change to
"
 GETMEM ERROR IN GETMEM  iMap 1  ALLO

  Memory allocation map
  ---------------------

  FldNam   VarTyp            ID   Length     iPos
  - - - - - - - - - - - - - - - - - - - - - - - -
  IGATIM    REAL      377538531       20 188769266
  IGASTAT   REAL      377538573        7 188769287
  INFO      REAL      377538589     1832 188769295
  HERR      REAL      377542255       21 188771128
  HERW      REAL      377542299       21 188771150
  TMAX      REAL      377542343        3 188771172
  DDX       REAL      377542351        3 188771176
  IMAP      INTE              0     4851        0

 STACK TRACE:

 SEWARD                            0.00      0.00
  INPUT                            0.00      0.00

 ERROR EXIT
 CURRENT STACK:      MAIN

"

So is this error still caused by the linux system or any unproper set in molpro
parameters?
 				

------------------------------
Song

>-------------------------------------------------------------
>
>Song,
>
>Can I just confirm that the program works if you don't specify a limit,
>for some simple calculation?
>
>Also, do you think the job will really need 500Mb of shared memory? What
>happens if you run the calculation with a lower amount?
>
>Best wishes,
>
>Andy
>
>csong wrote:
>> Dear Andy,
>> Many thanks for your quick reply.
>> I checked the value in /proc/sys/kernel/shmmax
>> $ more /proc/sys/kernel/shmmax
>> 68719476736
>> 
>> It seems to be no limit. And I change it larger in /etc/sysctl.conf,but it's also no use.
>> 
>> Best wishes,
>> Song
>> 
>>> -------------------------------------------------------------
>>> Andy May
>>>
>>> Song,
>>>
>>> I think the limit can be found in:
>>>
>>> /proc/sys/kernel/shmmax
>>>
>>> The standard limit appears to be 32 Mb.
>>>
>>> Best wishes,
>>>
>>> Andy
>>>
>>> csong wrote:
>>>>  Hi,
>>>>  I have a linux machine(RHEL5 system,Intel(R) Xeon(R) CPU E5335) with 12GB of memory and I'm trying to execute a job but I can't.  The error message is the following:
>>>>
>>>> Failure in attempting memory allocation of 500230002 words (3816 Mbyte)
>>>> This error has been generated by the operating system,
>>>> and may be the result of insufficient system memory or paging space
>>>> In order to avoid the problem in the MOLPRO context,
>>>> consider also reducing the requested memory through
>>>> the MEMORY input command, or the -m command line option
>>>> gmainv1 failure to allocate 500230002
>>>>
>>>> I already had done some search for similar issues and I had found that a possible problem is the datasize limits, but the problem stills even after changing these values to unlimited. And I had update the kernel to the latest stable version(2.6.24.3), but it is also no use.
>>>> # ulimit -a
>>>> core file size          (blocks, -c) 0
>>>> data seg size           (kbytes, -d) unlimited
>>>> max nice                        (-e) 0
>>>> file size               (blocks, -f) unlimited
>>>> pending signals                 (-i) 106496
>>>> max locked memory       (kbytes, -l) 32
>>>> max memory size         (kbytes, -m) unlimited
>>>> open files                      (-n) 1024
>>>> pipe size            (512 bytes, -p) 8
>>>> POSIX message queues     (bytes, -q) 819200
>>>> max rt priority                 (-r) 0
>>>> stack size              (kbytes, -s) 8192
>>>> cpu time               (seconds, -t) unlimited
>>>> max user processes              (-u) 106496
>>>> virtual memory          (kbytes, -v) unlimited
>>>> file locks                      (-x) unlimited
>>>>
>>>>
>>>> Would you help me to solve it? Thanks.
>>>>
>>>> Song
>>>>
>>>>
>>