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小木虫论坛-学术科研互动平台 » 计算模拟区 » 第一性原理 » Abinit » 有關聲子eigen value的計算
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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楼 2012-09-22 23:37:47
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souledge

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★ ★
franch: 金币+2, 专家考核, 谢谢回帖交流 2012-09-24 12:57:28
看楼主的语言习惯是港台的，我还是用英语回复好了。
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楼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????????岽??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楼2012-09-23 10:11:45
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souledge

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mouwat: 回帖置顶 2012-09-25 06:59:03
引用回帖:
5楼: 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楼2012-09-23 13:19:33
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souledge

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★ ★
franch: 金币+2, 谢谢回帖交流 2012-09-25 10:02:27
franch: 专家考核 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楼2012-09-23 22:25:19
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oxox6085

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【答案】应助回帖

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感谢参与，应助指数 +1
franch: 金币+2, 谢谢回帖交流 2012-09-24 12:59:43
我有一个想法：
本身能量的三阶导即要求之前结构优化要严格的收敛，随意改动原子的位置后，原来收敛的体系现在必然就不收敛了。建议楼主尝试重新优化具有褶皱的体系，可以利用一些优化技巧，如：只充分优化晶胞不改变原子相对位置从而达到收敛，或者锁定原子z方向的坐标，等等。
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有些事情可能只有计算机模拟能告诉我们答案
9楼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????????岽??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楼2012-09-23 00:42:40
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mouwat

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引用回帖:
4楼: 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楼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
?????????????  ???????????????????岽????????????????岽??????  ????s???????岽??r??o?????....
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7楼2012-09-23 14:22:34
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mouwat

铁虫 (初入文坛)
???????:
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 ...

?x?x????V??some person reported that p4_error may be caused by network problem among nodes?@??,???????????????CPU????]????????}??
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10楼2012-09-25 06:54:55
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