[CPMD-list] Time for compute NMR chemical shifts

[sttp komin]

Dear All,

I run cpmd to calculate NMR in C6H6 from input file example.
The lenght time which run on linux os with athlon XP 1.33 Mhz. and ram 256 
MB free disk 2 Gbyte and IFC compiler  was  shown that
CPU TIME :    0 HOURS 32 MINUTES  5.77 SECONDS
ELAPSED TIME :    0 HOURS 50 MINUTES 11.97 SECONDS

when  compare with the output file example shown that
CPU TIME :    0 HOURS  1 MINUTES 48.95 SECONDS
ELAPSED TIME :    0 HOURS  1 MINUTES 52.90 SECONDS

So i would like to ask that  which computer which you use to test  the 
output file?(parallel?) and how i can improve
my  calculation time?

and the last problem is  i can not run file input example to test full 
calculation on NMR chemical shifts.
The result is shown below.

****************************************************************
*                    RESPONSE CALCULATIONS                     *
****************************************************************


********************************************************RESPONSE*
* RESPONSE TYPE:           NMR chemical shifts                  *
* PRECONDITIONER TYPE:     smooth (ds)                          *
* PRECONDITIONER CUTOFF:   0.50000                              *
* WFN CONVERGENCE:         0.100E-04                            *
* GND STATE WFN:                      reciprocal space only     *
* ALGORITHM:               preconditioned conj gradient         *
*                          Fletcher-Reeves variant              *
* CG: ANALYTIC STEPS:      3                                    *
* CG: LENGTH PREFACTOR:    0.60000                              *
********************************************************RESPONSE*
***  DO_PERTU| THE NEW SIZE OF THE PROGRAM IS  170996 kBYTES ***

****************************************************************
PROCESSOR     0 ALLOCATION OF    51260040 WORDS OF MEMORY FAILED
****************************************************************

***    MEMORY| THE NEW SIZE OF THE PROGRAM IS  171060 kBYTES ***

================================================================
                      BIG MEMORY ALLOCATIONS
scr             12974052                PME              4746380
psi              2162342                YF               2162342
PSI              2162342                XF               2162342
CATOM            1898520                SCR              1587897
GDE              1186595                rhoe             1081171
----------------------------------------------------------------
[PEAK NUMBER   80]      PEAK MEMORY     29294612 =  234.4 MBytes
================================================================
STOPGM! STACK OF MAIN CALLS:
STOPGM! CALL        NMR


PROGRAM STOPS IN SUBROUTINE MEMORY| ALLOCATION FAILED (C1)

what should i do? or any one have any suggestion.

Thank you and with best wishes!
Sincerely yours,

Sittipong Komin
Physics Dept.
Science Fact.
Ubonratchatani University
34190
Thailand

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