[molpro-user] Question about Memory usage

[zhendong zhao]

Ulrich,
Thank you. 
I approgize for my ignorance. I accidently run very big bench jobs,
which do request so many memory, 250MB*8*4=8GB. 

But there is an error in bench tests. The job mpp_big_direct_lmp2
finished correctly but when making reports, there is an error:

 TIMINGS FOR STEP LMP2:

 ELAPSED TIME:   1136.73 SEC
 USER CPU:       1101.99 SEC ( 96.9%)
 SYSTEM CPU:       29.48 SEC (  2.6%)
 TOTAL CPU:      1131.47 SEC ( 99.5%)

 PROGRAMS   *        TOTAL      LMP2    LOCALI        HF       INT
 FILE
 CPU TIMES  *      6036.40   1101.96      6.34   4911.95     15.94
 0.02
 REAL TIME  *      6180.15 SEC
 DISK USED  *       908.09 MB
 SF USED    *       244.74 MB
 GA USED    *        58.02 MB       (max)       0.00 MB       (current)
 ***************************************************************************************************************************

 Running procedure=TIMING
 SETTING ISTEP          =         3.00000000


 SETTING PROG(3)        =    LMP2
 SETTING E(3)           =     -1968.43560577  AU
 SETTING ITER(3)        =         1.00000000
 SETTING CPU(3)         =      1101.99000000  SEC
 SETTING SYS(3)         =        29.48000000  SEC
 SETTING WALL(3)        =      1136.73000000  SEC


 E(1:4)           = [       0.00000000 -1962.18241066
 -1968.43560577     0.00000000] AU

 Running procedure=REPORT



 Benchmark job mpp_big_direct_lmp2 FAILED.

 RUN ON Linux-2.6.28-gentoo-r3/node13(x86_64) 64 bit mpp version AT
 24-Mar-09 23:14:09 WITH 2 PROCESSORS
 OUTPUT FILE: /root/molpro2008.1/bench/mpp_big_direct_lmp2.n4.xml

 PROGRAM         ENERGY        ETARGET         ERROR         USER
 SYS    TOTCPU   ELAPSED  USER(%)  TOTCPU(%)
 INT           0.000000       0.000000   0.00000000D+00     15.95
 0.22     16.17     16.59    96.14      97.47
 HF-SCF    -1962.182411   -1962.182411   6.43012754D-09   4911.96
 103.55   5015.51   5019.86    97.85      99.91
 LMP2      -1968.435606   -1968.435607   1.25012048D-06   1101.99
 29.48   1131.47   1136.73    96.94      99.54
 TOTAL         0.000000       0.000000   0.00000000D+00   6036.40
 133.37   6169.77   6180.15    97.67      99.83


 *** Job mpp_big_direct_lmp2 FAILED

 Error in procedure REPORT  command=STOP (return code=2). Terminating
 procedure execution

        LMP2            HF-SCF
  -1968.43560577  -1962.18241066
 ***************************************************************************************************************************
 Variable memory released

I notice that the energy difference for LMP2: -1968.435606 (calculated)
-1968.435607 (Expected), does this error is very important? why the job
fails to make report?

Appriciate your help.

ZZ

On Wed, 25 Mar 2009 08:26:38 +0100
Ulrich Wedig <U.Wedig at fkf.mpg.de> wrote:

> I'm not an expert in operating systems, but my observation (and the
> interpretation) is the following. My Linux system (SuSE Linux ES) uses
> available free physical memory as a cache for I/O. The amount is given
> in the output of the top command as 'cached'. In many of my molpro
> runs I observe, that the memory allocated for the processes and
> 'cache' (several GB) fill up the entire physical memory.
> In the version 9 of SLES there was obviously a bug in this caching
> mechanism. Physical memory was not freed appropriately when more
> memory for processes was required. So, more and more swap space was
> used, and the processes were slowed down due to swapping. This bug is
> corrected in version 10 of SLES.
> 
> Ulrich Wedig
> 
> Kirk Peterson wrote:
> > The one caveat is that the memory you specify in the input file is
> > a per process memory.  So if you run Molpro 4-way parallel the
> > total amount
> > of memory would be 256MB x 4 = 1GB in your case.  Even with that,  
> > though, I'm not sure why your job used all of your available
> > memory. The residence
> > size of the executable is not all that big.  Can you do a "top"
> > while molpro is running to confirm that it is the process taking so
> > much memory?
> > 
> > -Kirk
> > 
> > On Mar 23, 2009, at 7:58 AM, zhendong zhao wrote:
> > 
> >> Dear Molpro users,
> >> I successfully compiled molpro 2008.1. Then I run bench tests on a
> >> box with Intel CPU Q6600 and 4GB memory.
> >> I try to run this job, bench/mpp_big_direct_lmp2.com using 4
> >> cores, the
> >> job consumed 4GB memory and filled the swap partition, so the
> >> calculation is terribly slow. If molpro uses 2 cores, the speed is
> >> fine, because it never use swap. My question is, the input file
> >> only requests "memory,32,m", 32mw in 64bit OS is 32x8MB = 256MB,
> >> why the job
> >> demands so many memory, how does molpro use memory?
> >> Thanks in advance.
> >>
> >> ZZ
> >> _______________________________________________
> >> Molpro-user mailing list
> >> Molpro-user at molpro.net
> >> http://www.molpro.net/mailman/listinfo/molpro-user
> > 
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>