Dear Sir,
When i restart the same job with final cell vectors and final coordinates,
the job was killed with zero CG step. The output include the last step cell
vectors. The error(last part of output file)is following:
superc: Internal auxiliary supercell: 1 x 2 x 1 = 2
superc: Number of atoms, orbitals, and projectors: 184 2328 2888
outcell: Unit cell vectors (Ang):
14.934037 0.000100 0.033538
0.000087 12.930851 0.000046
0.045630 0.000072 19.915657
outcell: Cell vector modules (Ang) : 14.934075 12.930851 19.915709
outcell: Cell angles (23,13,12) (deg): 89.9996 89.7401 89.9992
outcell: Cell volume (Ang**3) : 3845.8889
InitMesh: MESH = 62208 x 60750 x 65536 = 167772160
InitMesh: Mesh cutoff (required, used) = 400.000 402.682 Ry
Thanks
Arun
Hi Arun,
> This problem happens from time to time. It's quite frustrating because
> I haven't been able to reproduce it, so I don't have any clue.
> What happens if you restart?
> Does the output include the cell vectors of the last step?
> Maybe they can be found in the XV file.
> The crash happens during the calculation of the mesh, which depends on
> the lattice vectors.
> Best regards,
> Eduardo
>
> On 11/09/2008, at 7:55, Arun Kumar Manna wrote:
>
>> Dear all,
>> I am facing problem with optimization using MD variable cell true.
>> It shows
>> the following error in output file after few CG steps:
>> For one case:
>> InitMesh: MESH = 180 x 160 x 250 = 7200000
>> InitMesh: MESH = 180 x 160 x 250 = 7200000
>> InitMesh: MESH = 180 x 160 x 250 = 7200000
>> InitMesh: MESH = 180 x 160 x 250 = 7200000
>> InitMesh: MESH = 180 x 160 x 250 = 7200000
>> InitMesh: MESH = 180 x 160 x 250 = 7200000
>> InitMesh: MESH = 180 x 160 x 250 = 7200000
>> InitMesh: MESH = 180 x 160 x 250 = 7200000
>> InitMesh: MESH = 180 x 160 x 250 = 7200000
>> InitMesh: MESH = 180 x 160 x 250 = 7200000
>> InitMesh: MESH = 180 x 160 x 250 = 7200000
>> InitMesh: MESH = 180 x 160 x 250 = 7200000
>> InitMesh: MESH = 180 x 160 x 250 = 7200000
>> InitMesh: MESH = 180 x 160 x 250 = 7200000
>> InitMesh: MESH = 180 x 160 x 250 = 7200000
>> InitMesh: MESH = 180 x 160 x 250 = 7200000
>> InitMesh: MESH = 180 x 160 x 250 = 7200000
>> InitMesh: MESH = 34560 x 32768 x 36864 = 0
>>
>> And for an another case:
>>
>> InitMesh: MESH = 180 x 160 x 250 = 7200000
>> InitMesh: MESH = 180 x 160 x 250 = 7200000
>> InitMesh: MESH = 180 x 160 x 250 = 7200000
>> InitMesh: MESH = 180 x 160 x 250 = 7200000
>> InitMesh: MESH = 180 x 160 x 250 = 7200000
>> InitMesh: MESH = 180 x 160 x 250 = 7200000
>> InitMesh: MESH = 180 x 160 x 250 = 7200000
>> InitMesh: MESH = 180 x 160 x 250 = 7200000
>> InitMesh: MESH = 180 x 160 x 250 = 7200000
>> InitMesh: MESH = 180 x 160 x 250 = 7200000
>> InitMesh: MESH = 62208 x 60750 x 65536 = 167772160
>>
>> Could someone help me regarding this?.
>>
>> Thanks,
>> Arun
>>
>>
>
--
PhD Student
JNCASR, Bangalore-560064
India
