[Pw_forum] problem with ph.x

[Gabriele Sclauzero]

I tried to patch as you gently suggested, Paolo, but one of the two 
hungs was rejected:

#patch -p0 <phonon.diff
patching file PH/phonon.f90
Hunk #1 FAILED at 28.
1 out of 2 hunks FAILED -- saving rejects to file PH/phonon.f90.rej
#

I suppose it's because the row to be substituted in my distribution 
(3.0) is:
   USE control_flags,   ONLY : restart, lphonon, tr2, &
                               mixing_beta, lscf, david, isolve, modenum
instead of:
   USE control_flags,   ONLY : restart, lphonon, tr2, &
                               mixing_beta, lscf, david, isolve
(this is your old version of the code, I suppose, 'cause I found it in 
phonon.diff)

Is it OK if I add manually in the ONLY list that "wg_set" from the 
patch, and should I leave "modenum" where it is?

Thanks,

Gabriele


Paolo Giannozzi wrote:
> On Thursday 08 December 2005 16:19, Konzern wrote:
> 
> 
>>when I tried to run the example in example06, something unexpected 
>>happened [..] I am running the program with 4 cpus
> 
> 
> On Saturday 24 December 2005 12:28, Hai-Ping Lan wrote:
> 
>>              I have compiled  ESPRESSO 2.1.5 package in AMD operon
>>workstations. But i cannot perform phonon calculations parallely.
> 
> 
> On Monday 09 January 2006 11:11, Gabriele Sclauzero wrote:
> 
> 
>> I tried to run "example06" in the examples that come with the 3.0 
>> espresso package: the ph calculation works when using a single cpu,
>> but hangs up while calculating alas.dyn3 as soon as I try to use more
>> then 1 cpu. 
> 
> 
> there was a subtle bug in the phonon code that could lead to crashes
> in parallel execution (and some loss of precision in serial execution). 
> Save the attached file to the root directory of the 3.0 distribution (the 
> one containing PH/) and use command "patch -p0 < phonon.diff". This 
> should produce a patched version of PH/phonon.f90 that fixes the
> problem with example06.
> 
> I don't know about the second case, but I think that the 2.1.5 version 
> has the same problem (but needs a different fix)
> 
> Paolo
> 
> 
> ------------------------------------------------------------------------
> 
> Index: PH/phonon.f90
> ===================================================================
> RCS file: /home/cvs/O-sesame/PH/phonon.f90,v
> retrieving revision 1.33
> diff -c -r1.33 phonon.f90
> *** PH/phonon.f90	13 Dec 2005 14:45:35 -0000	1.33
> --- PH/phonon.f90	11 Jan 2006 17:12:30 -0000
> ***************
> *** 28,34 ****
>     USE lsda_mod,        ONLY : nspin
>     USE gvect,           ONLY : nrx1, nrx2, nrx3
>     USE parser,          ONLY : int_to_char
> !   USE control_flags,   ONLY : restart, lphonon, tr2, &
>                                 mixing_beta, lscf, david, isolve
>     USE qpoint,          ONLY : xq, nksq
>     USE disp,            ONLY : nqs, x_q
> --- 28,34 ----
>     USE lsda_mod,        ONLY : nspin
>     USE gvect,           ONLY : nrx1, nrx2, nrx3
>     USE parser,          ONLY : int_to_char
> !   USE control_flags,   ONLY : restart, lphonon, tr2, wg_set, &
>                                 mixing_beta, lscf, david, isolve
>     USE qpoint,          ONLY : xq, nksq
>     USE disp,            ONLY : nqs, x_q
> ***************
> *** 222,227 ****
> --- 222,228 ----
>           startingconfig = 'input'
>           startingpot    = 'file'
>           startingwfc    = 'atomic'
> +         wg_set=.false.
>           !
>           ! ... tr2 is set to a default value of 1.D-8
>           !