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mouwat

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[求助] 有關聲子eigen value的計算

我用tnlo_2計算一層平面結構時是OK的但在改變原子位置使其有點皺摺時就無法計算了 err檔中?K沒有對錯誤的敘述請問該怎麼辦呢

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1樓 2012-09-22 23:37:47

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souledge

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mouwat: 回帖置頂 2012-09-25 06:59:03

引用回帖:

5樓: Originally posted by mouwat at 2012-09-23 11:04:38
附上log檔
http://www.putlocker.com/file/507AF85E4CF0552D

感謝...

I have checked it, the error info was as:

引用回帖:

p15_14241:  p4_error: interrupt SIGSEGV: 11
rm_l_15_14245: (13.175781) net_send: could not write to fd=5, errno = 32
p1_10669:  p4_error: net_recv read:  probable EOF on socket: 1
p2_10670:  p4_error: net_recv read:  probable EOF on socket: 1
p4_25239:  p4_error: net_recv read:  probable EOF on socket: 1
p6_25241:  p4_error: net_recv read:  probable EOF on socket: 1
p5_25240:  p4_error: net_recv read:  probable EOF on socket: 1
p7_25242:  p4_error: net_recv read:  probable EOF on socket: 1

Therefore, I wanna ask a question, which version of MPI you are using now, MPICH1? Since I can just find p4_error from MPICH1 or P4 but not from modern MPICH2 and OpenMPI. Would you like to take a look at your mpi version by : mpiexec -info ?
Of course, some person reported that p4_error may be caused by network problem among nodes, I am not sure whether you are using cluster or workstation (16 cores Xeon platform could be multi-CPU workstation). But if you were using the later one, it does not make sense to discuss about network problem.

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6樓2012-09-23 13:19:33

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souledge

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★ ★
franch: 金幣+2, 專家考核, 謝謝回帖交流 2012-09-24 12:57:28

看樓主的語言習慣是港臺的，我還是用英語回復好了。
The error info can be found at the end of xxx.log file if you ran Abinit with command: abinit < xxx.files >& xxx.log, otherwise, it displays in your terminal.
I am not sure which kind of "error" you met, or what means "cannot calculate". By guessing, displacements of ion(s) broke the symmetry, thus the convergence of response function may become more difficult.

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2樓2012-09-23 00:16:06

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souledge

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???????:

3?: Originally posted by mouwat at 2012-09-23 00:42:40
???w?????? ?x?x????N??

sorry?????o?????Y??

err files:
mpiexec: Warning: tasks 2,4-15 exited with status 1.

tnlo_2????????崠??r???????????

input files??????
xred ...

Actually, the error info you provided was not really the proper one, since it was just a stop signal from MPI code, instead of that from Abinit.
Why don't you attach your full log or output file here? You can edit your first post and upload the file as accessory.
Further, you may download my tutorial about Abinit from the ??????? broad. That will give you some idea for finding error info from Abinit.
?????????δ???????????????????????MPI??????????????????Abinit???
??????log???????????????????????Σ?????????????????????????
????????????????????????????Abinit??????????????β???Abinit??????????

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4樓2012-09-23 10:11:45

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souledge

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franch: 金幣+2, 謝謝回帖交流 2012-09-25 10:02:27
franch: 專家考核 2012-09-25 10:02:35

???????:

7?: Originally posted by mouwat at 2012-09-23 14:22:34
???????殅?I??????^?????а???r????????\?? ?????????????????
???????f?W·???????f?^abinit???@???????????????}
?????o???B?j???? ?????@?Y?????????P????o???鵽???P
????????????? ...

It could be an Abinit problem, even though I still think it is higher possible raised from the old version of MPI.
If you wanna calculate the 3rd-order deviation of energy ( anharmonic phonon), why not giving a try to Quantum-ESPRESSO? It is normally stable for response function issues.

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8樓2012-09-23 22:25:19

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oxox6085

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★ ★
感謝參與，應助指數(shù) +1
franch: 金幣+2, 謝謝回帖交流 2012-09-24 12:59:43

我有一個想法：
本身能量的三階導即要求之前結構優(yōu)化要嚴格的收斂，隨意改動原子的位置后，原來收斂的體系現(xiàn)在必然就不收斂了。建議樓主嘗試重新優(yōu)化具有褶皺的體系，可以利用一些優(yōu)化技巧，如：只充分優(yōu)化晶胞不改變原子相對位置從而達到收斂，或者鎖定原子z方向的坐標，等等。

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有些事情可能只有計算機模擬能告訴我們答案

9樓2012-09-24 00:03:38

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普通回帖

mouwat

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???????:

2?: Originally posted by souledge at 2012-09-23 00:16:06
??????????????????????????????????????
The error info can be found at the end of xxx.log file if you ran Abinit with command: abinit < xxx.files >& xxx.log, otherwise, it display ...

???w??????  ?x?x????N??

sorry?????o?????Y??

err files:
mpiexec: Warning: tasks 2,4-15 exited with status 1.

tnlo_2????????崠??r???????????

input files??????
xred       0.33333 0.66667  0.5
            0.66667 0.33333  0.5
to
xred       0.33333 0.66667  0.5026208779
            0.66667 0.33333  0.4973791221

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3樓2012-09-23 00:42:40

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mouwat

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引用回帖:

4樓: Originally posted by souledge at 2012-09-23 10:11:45
Actually, the error info you provided was not really the proper one, since it was just a stop signal from MPI code, instead of that from Abinit.
Why don't you attach your full log or output file he ...

附上log檔
http://www.putlocker.com/file/507AF85E4CF0552D

感謝

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5樓2012-09-23 11:04:38

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mouwat

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???????:

6?: Originally posted by souledge at 2012-09-23 13:19:33
I have checked it, the error info was as:

Therefore, I wanna ask a question, which version of MPI you are using now, MPICH1? Since I can just find p4_error from MPICH1 or P4 but not from modern M ...

???????殅?I??????^?????а???r????????\??  ?????????????????
???????f?W·???????f?^abinit???@???????????????}
?????o???B?j????  ?????@?Y?????????P????o???鵽???P
?????????????  ???????????????????崠????????????????崠??????  ????s???????崠??r??o?????....

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7樓2012-09-23 14:22:34

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mouwat

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???????:

?x?x????V??some person reported that p4_error may be caused by network problem among nodes?@??,???????????????CPU????]????????}??

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10樓2012-09-25 06:54:55

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