[Pw_forum] problem with neb calculations / openmpi

[Layla Martin-Samos]

Dear Torstein, I dont see anything strange in the input file. What could
happen is that all the cpu do not see the same "HOME" or/and "SCRATCH". NEB
assumes that the input are in ./ and that every cpu knows what is ./ and
have the same ./ . First control that the code has generated correctly  the
files neb.dat and pw_i.in, pw_2.in in your running directory. If yes, you
can overcome the problem with the file system changing inside the file
neb.f90 ( espresso/NEB/src) :

open(unit=stdinpath,file="neb.dat",status="old")

with

open(unit=stdinpath,file="PATH_TO_YOUR_RUNNING_DIR/neb.dat",status="old")

and change the two occurrence of

OPEN(unit_tmp, file=trim(engine_prefix)//"1.in")

with

OPEN(unit_tmp, file="PATH_TO_YOUR_RUNNING_DIR"//"trim(engine_prefix)//"1.in
")

and recompile.

cheers

Layla

2012/3/19 Torstein Fjermestad <torstein.fjermestad at kjemi.uio.no>

> Dear Layla,
>
> The file is attached.
> Thank you very much for your help.
>
> Yours sincerely,
>
> Torstein Fjermestad
>
>
>
>
>
> On Mon, 19 Mar 2012 14:53:29 +0100, Layla Martin-Samos <
> lmartinsamos at gmail.com> wrote:
>
>> Dear Torstein could you send the file input.inp, just to try to
>> reproduce the error in an other machine?
>>
>> bests
>>
>> Layla
>>
>>
>
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