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hustzym

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[求助] PWscf终端运行报错，菜鸟求助

下面是我运行QE时终端报出的错误，请问各位前辈，这时该怎么办？
zym@zym-To-be-filled-by-O-E-M:~$ cd ~/QE/7.26
zym@zym-To-be-filled-by-O-E-M:~/QE/7.26$ pw.x < sc.scf.in > sc.scf.out
[zym-To-be-filled-by-O-E-M:11465] [[INVALID],INVALID] ORTE_ERROR_LOG: A system-required executable either could not be found or was not executable by this user in file ../../../../../../orte/mca/ess/singleton/ess_singleton_module.c at line 357
[zym-To-be-filled-by-O-E-M:11465] [[INVALID],INVALID] ORTE_ERROR_LOG: A system-required executable either could not be found or was not executable by this user in file ../../../../../../orte/mca/ess/singleton/ess_singleton_module.c at line 230
[zym-To-be-filled-by-O-E-M:11465] [[INVALID],INVALID] ORTE_ERROR_LOG: A system-required executable either could not be found or was not executable by this user in file ../../../orte/runtime/orte_init.c at line 132
--------------------------------------------------------------------------
Sorry!  You were supposed to get help about:
orte_init:startup:internal-failure
But I couldn't open the help file:
/usr/share/openmpi/help-orte-runtime: No such file or directory.  Sorry!
--------------------------------------------------------------------------

Sorry!  You were supposed to get help about:
mpi_init:startup:internal-failure
But I couldn't open the help file:
/usr/share/openmpi/help-mpi-runtime: No such file or directory.  Sorry!
--------------------------------------------------------------------------
*** The MPI_Init() function was called before MPI_INIT was invoked.
*** This is disallowed by the MPI standard.
*** Your MPI job will now abort.
[zym-To-be-filled-by-O-E-M:11465] Abort before MPI_INIT completed successfully; not able to guarantee that all other processes were killed!

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好好学习，天天向上

1楼 2013-07-26 10:44:38

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gswylq

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【答案】应助回帖

★ ★ ★ ★ ★ ★ ★
感谢参与，应助指数 +1
hustzym: 金币+5, ★★★很有帮助, Thank you! 2013-07-28 09:40:20
franch: 金币+2, 谢谢回帖交流，， 2013-07-29 14:04:35

原因有两个：1.mpi没有安装或不能被执行，用命令，which mpirun看有没有mpi,
2,pw.x看安装了没有，用find -name ~/ -name pw.x查找。
顺便说一下，最好贴出输入文件，不然别人很难判断的。

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2楼2013-07-27 17:31:50

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hustzym

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引用回帖:

2楼: Originally posted by gswylq at 2013-07-27 17:31:50
原因有两个：1.mpi没有安装或不能被执行，用命令，which mpirun看有没有mpi,
2,pw.x看安装了没有，用find -name ~/ -name pw.x查找。
顺便说一下，最好贴出输入文件，不然别人很难判断的。

你好，我安装了MPI，pw.x也安装了，但是运行之后还是报错呢。这是运行后显示的内容：
zym@zym-To-be-filled-by-O-E-M:~$ cd ~/QE/7.23
zym@zym-To-be-filled-by-O-E-M:~/QE/7.23$ pw.x < si.scf.in > si.scf.out
--------------------------------------------------------------------------
MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD
with errorcode 0.

NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.

这是我的输入内容
&CONTROL
               calculation = 'nscf' ,
                  outdir = './' ,
               pseudo_dir = './' ,
                  prefix = 'silicon' ,
/
&SYSTEM
                     ibrav = 2,
               celldm(1) = 10.2,
                     nat = 2,
                     ntyp = 1,
                  ecutwfc = 12.0 ,
                     nbnd = 8,
         exxdiv_treatment = 'gygi-baldereschi' ,
/
&ELECTRONS
/
ATOMIC_SPECIES
Si 28.08600  Si.vbc.UPF
ATOMIC_POSITIONS alat
Si    0.000000000 0.000000000 0.000000000
Si    0.250000000 0.250000000 0.250000000
K_POINTS tpiba
36
0.500000000 0.500000000 0.500000000    1.000000000
0.400000000 0.400000000 0.400000000    2.000000000
0.300000000 0.300000000 0.300000000    3.000000000
0.200000000 0.200000000 0.200000000    4.000000000
0.100000000 0.100000000 0.100000000    5.000000000
0.000000000 0.000000000 0.000000000    6.000000000
0.000000000 0.000000000 0.100000000    7.000000000
0.000000000 0.000000000 0.200000000    8.000000000
0.000000000 0.000000000 0.300000000    9.000000000
0.000000000 0.000000000 0.400000000    10.000000000
0.000000000 0.000000000 0.500000000    11.000000000
0.000000000 0.000000000 0.600000000    12.000000000
0.000000000 0.000000000 0.700000000    13.000000000
0.000000000 0.000000000 0.800000000    14.000000000
0.000000000 0.000000000 0.900000000    15.000000000
0.000000000 0.000000000 1.000000000    16.000000000
0.000000000 0.100000000 1.000000000    17.000000000
0.000000000 0.200000000 1.000000000    18.000000000
0.000000000 0.300000000 1.000000000    19.000000000
0.000000000 0.400000000 1.000000000    20.000000000
0.000000000 0.500000000 1.000000000    21.000000000
0.000000000 0.600000000 1.000000000    22.000000000
0.000000000 0.700000000 1.000000000    23.000000000
0.000000000 0.800000000 1.000000000    24.000000000
0.000000000 0.900000000 1.000000000    25.000000000
0.000000000 1.000000000 1.000000000    26.000000000
0.000000000 0.900000000 0.900000000    27.000000000
0.000000000 0.800000000 0.800000000    28.000000000
0.000000000 0.700000000 0.700000000    29.000000000
0.000000000 0.600000000 0.600000000    30.000000000
0.000000000 0.500000000 0.500000000    31.000000000
0.000000000 0.400000000 0.400000000    32.000000000
0.000000000 0.300000000 0.300000000    33.000000000
0.000000000 0.200000000 0.200000000    34.000000000
0.000000000 0.100000000 0.100000000    35.000000000
0.000000000 0.000000000 0.000000000    36.000000000
感激不尽！

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好好学习，天天向上

3楼2013-07-28 10:27:21

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liqizuiyang

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franch: 金币+2, 谢谢回帖交流，， 2013-07-29 14:04:45

编译完后测试了么？

另外最好用Intel编译器编译MPI，再用MPI编译QE。用GCC编译会痛苦死的。

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4楼2013-07-28 19:45:06

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gswylq

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引用回帖:

3楼: Originally posted by hustzym at 2013-07-28 10:27:21
你好，我安装了MPI，pw.x也安装了，但是运行之后还是报错呢。这是运行后显示的内容：
zym@zym-To-be-filled-by-O-E-M:~$ cd ~/QE/7.23
zym@zym-To-be-filled-by-O-E-M:~/QE/7.23$ pw.x < si.scf.in > si.s ...

运行命令为：mpirun -np 4 pw.x <scf.in >scf.out &试试

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5楼2013-07-29 21:47:55

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