The ABINIT Users Mailing List ( CLOSED )

[Masayoshi Mikami <mmikami@rc.m-kagaku.co.jp>]

Dear all,

I have run a relatively big case (the model is confidential...
pardon !), to see the difference of the speed between v.5.3.4
and v.5.2.x (actually, v.5.2.3). I used the same input.
( relevant parameters are like this:
  iscf=7/optcell=2/ionmov=3/ixc=11(PBE);
 Two BROYDEN steps, and  SCF cycles were 12 steps
  for each BROYDEN step. I used high ecut (50 hartree)
  for relatively hard Troullier-Martins pseudopotentials)
The jobs run on the Itanium2 single node (abinis).
The abinis esimates the necessary memory as 565 Mbytes.

The result of "diff" was like this:
-------
< .Version 5.2.3  of ABINIT
---
> .Version 5.3.4  of ABINIT
        (snip)
<     Total energy(eV)= -8.52960977840337E+03 ; Band energy (Ha)=   
-2.0397416022E+01
---
>     Total energy(eV)= -8.52960977840336E+03 ; Band energy (Ha)=   
-2.0397416022E+01
        (snip)
< - Total cpu        time (s,m,h):       7433.6      123.89      2.065
< - Total wall clock time (s,m,h):       7433.6      123.89      2.065
---
> - Total cpu        time (s,m,h):      73885.9     1231.43     20.524
> - Total wall clock time (s,m,h):      73885.9     1231.43     20.524
1168,1177c1168,1174
< - fourwf(pot)         3003.864  40.4   3004.089  40.4          22079
< - projbd              2030.388  27.3   2030.565  27.3          36206
< - nonlop(apply)       1041.758  14.0   1041.648  14.0          22079
< - fourwf(den)          281.831   3.8    281.837   3.8           3264
< - vtowfk(ssdiag)       204.163   2.7    204.165   2.7             -1
< - nonlop(forces)       153.787   2.1    153.775   2.1           3264
< - forces                67.505   0.9     67.506   0.9             24
< - fourdp                44.322   0.6     44.332   0.6            330
< - getghc-other          41.512   0.6     41.255   0.6             -1
< - 57   others           96.387   1.3     96.374   1.3
---
> - nonlop(apply)      51494.610  69.7  51494.717  69.7          22079
> - nonlop(forces)     10453.660  14.1  10453.713  14.1           3264
> - projbd              5534.380   7.5   5534.500   7.5          36206
> - fourwf(pot)         3041.498   4.1   3041.495   4.1          22079
> - nonlop(forstr)      1271.925   1.7   1271.934   1.7            272
> - vtowfk(ssdiag)       779.864   1.1    779.856   1.1             -1
> - 60   others          588.176   0.8    587.959   0.8
1179c1176
< - subtotal            6965.517  93.7   6965.546  93.7
---
> - subtotal           73164.113  99.0  73164.174  99.0

1184,1185c1181,1182
< .Delivered    0 WARNINGs and   1 COMMENTs to log file.
< +Overall time at end (sec) : cpu=       7433.6  wall=       7433.6
---
> .Delivered    1 WARNINGs and   1 COMMENTs to log file.
> +Overall time at end (sec) : cpu=      73885.9  wall=      73885.9
------

While "fourwf(pot) seems the same speed (still a bit slower
with v.5.3.x), v.5.3.4 needed much longer CPU time for
nonlop(apply)/nonlop(forces)/nonlop(stress) and projbd... and else (?).

I would appreciate your comments very much...

Regards,
Masayoshi

On 2007/04/17, at 11:00, Masayoshi Mikami wrote:

> Dear all,
>
> When I run large jobs with v.5.3.4, I noticed that
> it takes much longer time than before (e.g. v.5.2.4).
> So, I checked with tests_cpu (on MacOSX/Tiger/gfortran
> ... keeping the same situation), and noticed something.
> (kindly take a look below my signature)
> This is just an accident only in my place ?
> (if so, sorry for this post...)
>
> (BTW, the reference data seemingly remain the same ... ?)
>
> Cheers,
> Masayoshi
>
> for example, diff_B6 in v.5.2.4 (the last part)
> -------------------------------------------
> 116,123c116,123
> < - fourwf(pot)            2.120        48      44.167    
> 1769472       0.025
> < - fourwf(den)            0.240         8      30.000     
> 884736       0.034
> < - fourdp                 1.520        23      66.087     
> 884736       0.075
> < - nonlop(apply)          0.290        48       6.042     
> 113238       0.053
> < - nonlop(forces)         0.000         8       0.000     
> 113238       0.000
> < - nonlop(forstr)         0.000         4       0.000     
> 113238       0.000
> < - projbd                 0.210        64       3.281     
> 226476       0.014
> < - xc:pot/=fourdp         1.060         3     353.333     
> 884736       0.399
> ---
> > - fourwf(pot)            7.262        48     151.286    
> 1769472       0.085
> > - fourwf(den)            0.684         8      85.449     
> 884736       0.097
> > - fourdp                 4.881        23     212.211     
> 884736       0.240
> > - nonlop(apply)          0.570        48      11.881     
> 113238       0.105
> > - nonlop(forces)         0.105         8      13.184     
> 113238       0.116
> > - nonlop(stress)         0.104         4      25.879     
> 113238       0.229
> > - projbd                 0.223        64       3.479     
> 226476       0.015
> > - xc:pot/=fourdp         2.299         3     766.276     
> 884736       0.866
> 125c125
> < +Overall time at end (sec) : cpu=          8.0  wall=         12.6
> ---
> > +Overall time at end (sec) : cpu=         20.7  wall=         20.7
> -------------------------------------------
>
> On the other hand, diff_B6 in v.5.3.4
> -------------------------------------------
> 116,123c116,123
> < - fourwf(pot)            3.232        48      67.333    
> 1769472       0.038
> < - fourwf(den)            0.311         8      38.875     
> 884736       0.044
> < - fourdp                 2.968        23     129.043     
> 884736       0.146
> < - nonlop(apply)          0.354        48       7.375     
> 113238       0.065
> < - nonlop(forces)         0.047         8       5.875     
> 113238       0.052
> < - nonlop(forstr)         0.038         4       9.500     
> 113238       0.084
> < - projbd                 0.160        64       2.500     
> 226476       0.011
> < - xc:pot/=fourdp         2.364         3     788.000     
> 884736       0.891
> ---
> > - fourwf(pot)            7.262        48     151.286    
> 1769472       0.085
> > - fourwf(den)            0.684         8      85.449     
> 884736       0.097
> > - fourdp                 4.881        23     212.211     
> 884736       0.240
> > - nonlop(apply)          0.570        48      11.881     
> 113238       0.105
> > - nonlop(forces)         0.105         8      13.184     
> 113238       0.116
> > - nonlop(stress)         0.104         4      25.879     
> 113238       0.229
> > - projbd                 0.223        64       3.479     
> 226476       0.015
> > - xc:pot/=fourdp         2.299         3     766.276     
> 884736       0.866
> 125c125
> < +Overall time at end (sec) : cpu=         13.7  wall=         13.7
> ---
> > +Overall time at end (sec) : cpu=         20.7  wall=         20.7
> -------------------------------------------