malformed vasrun.xml using neb calculation
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malformed vasrun.xml using neb calculation
Hi,
when we use more than one processor (in a single node) for running neb calculaton the vasrun.xml generated is malformed. Seems like some processes write in the vasprun.xml at a time.
Malformed vasprun.xml example:
<dipole>
<v name="dipole"> 0.00000000 0.00000000 -0.57995714 </v>
<i name="e_wo_entrp"> -678.63840248 </i>
<i name="e_0_energy"> -678.66606276 </i>
</energy>
<dipole>
<v name="dipole"> 0.00000000 0.00000000 -0.53668763 </v>
<i name="Tr[quadrupol]"> -10199.64033098 </i>
<i name="Echarged"> 0.00000000 <time name="total"> 45.93
45.95</time>
<dipole>
<dipole>
<v name="dipole"> 0.00000000 0.00000000 -0.72725622 </v>
<i name="Tr[quadrupol]"> -10203.47765243 </i>
<i name="Echarged"> 0.00000000 </i>
<i name="Edipol_quadrupol <structure>
<crystal>
</crystal>
<varray name="positions" >
<v> 0.25044703 0.25127033 0.04293226 </v>
<v> 0.75020827 0.75069288 0.04331795 </v>
<v> 0.75027150 0.25037794 0.04323310 </v>
<v> 0.25022146 0.74983082 0.04339131 </v>
<v> 0.49715329 0.00061436 0.04580471 </v>
<v> 0.00027500 0.00062259 0.04523724 </v>
<v> 0.49827486 0.50060913 0.04849135 </v>
<v> 0.99827612 0.50061708 0.04863825</ <structure>
<crystal>
TOOLS:
vasp 5.3.3
SLES 11
intel processors
when we use more than one processor (in a single node) for running neb calculaton the vasrun.xml generated is malformed. Seems like some processes write in the vasprun.xml at a time.
Malformed vasprun.xml example:
<dipole>
<v name="dipole"> 0.00000000 0.00000000 -0.57995714 </v>
<i name="e_wo_entrp"> -678.63840248 </i>
<i name="e_0_energy"> -678.66606276 </i>
</energy>
<dipole>
<v name="dipole"> 0.00000000 0.00000000 -0.53668763 </v>
<i name="Tr[quadrupol]"> -10199.64033098 </i>
<i name="Echarged"> 0.00000000 <time name="total"> 45.93
45.95</time>
<dipole>
<dipole>
<v name="dipole"> 0.00000000 0.00000000 -0.72725622 </v>
<i name="Tr[quadrupol]"> -10203.47765243 </i>
<i name="Echarged"> 0.00000000 </i>
<i name="Edipol_quadrupol <structure>
<crystal>
</crystal>
<varray name="positions" >
<v> 0.25044703 0.25127033 0.04293226 </v>
<v> 0.75020827 0.75069288 0.04331795 </v>
<v> 0.75027150 0.25037794 0.04323310 </v>
<v> 0.25022146 0.74983082 0.04339131 </v>
<v> 0.49715329 0.00061436 0.04580471 </v>
<v> 0.00027500 0.00062259 0.04523724 </v>
<v> 0.49827486 0.50060913 0.04849135 </v>
<v> 0.99827612 0.50061708 0.04863825</ <structure>
<crystal>
TOOLS:
vasp 5.3.3
SLES 11
intel processors
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- Global Moderator
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Re: malformed vasrun.xml using neb calculation
Hi,
We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.
Best wishes,
VASP