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yxcai

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[交流] ESPRESSO4.3.1 install problem

Installation is OK.  But a few errors occur during rung all example. Can someone eliminates them?

..........................
..........................
..........................
..........................
/usr/local/espresso-4.3.1/examples/example09 : starting

This example shows how to use pw.x and phcg.x to calculate the normal
modes of a molecule (SiH4) at Gamma. It shows also the use of ph.x
for molecules (CH4) at Gamma.

  executables directory: /usr/local/espresso-4.3.1/bin
  pseudo directory:    /usr/local/espresso-4.3.1/pseudo
  temporary directory: /root/tmp
  checking that needed directories and files exist... done

  running pw.x    as: mpirun -np 2  /usr/local/espresso-4.3.1/bin/pw.x
  running ph.x    as: mpirun -np 2  /usr/local/espresso-4.3.1/bin/ph.x
  running phcg.x as: mpirun -np 2  /usr/local/espresso-4.3.1/bin/phcg.x
  running dynmat.x as:  /usr/local/espresso-4.3.1/bin/dynmat.x

  cleaning /root/tmp... done
  running the scf calculation for SiH4... done
  running normal mode calculation for SiH4... done
  running IR cross section calculation for SiH4... done
  running the scf calculation for CH4... done
  running normal mode calculation for CH4... done
  running IR cross section calculation for CH4...Fatal error in PMPI_Barrier: Invalid communicator, error stack:
PMPI_Barrier(910): MPI_Barrier(comm=0x0) failed
PMPI_Barrier(780): Invalid communicator
Error condition encountered during test: exit status = 1
Aborting

..........................
..........................
..........................
..........................

/usr/local/espresso-4.3.1/examples/example30 : starting

This example shows how to use cp.x to perform molecular dynamics
in the presence of an electric field described through the
modern theory of the polarization. The example shows how to
calculate high-frequency and static dielectric constants and
Born effective charges.

  executables directory: /usr/local/espresso-4.3.1/bin
  pseudo directory:    /usr/local/espresso-4.3.1/pseudo
  temporary directory: /root/tmp
  checking that needed directories and files exist... done

  running cp.x as: mpirun -np 2  /usr/local/espresso-4.3.1/bin/cp.x

  cleaning /root/tmp... done

  running the CG calculation for bulk MgO E_field=0. a.u. ...forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image             PC             Routine          Line       Source
cp.x             0000000000468B71  Unknown             Unknown  Unknown
cp.x             000000000045C415  Unknown             Unknown  Unknown
cp.x             0000000000592EF2  Unknown             Unknown  Unknown
cp.x             0000000000474902  Unknown             Unknown  Unknown
cp.x             000000000042A094  Unknown             Unknown  Unknown
cp.x             0000000000407D50  Unknown             Unknown  Unknown
cp.x             0000000000407C5C  Unknown             Unknown  Unknown
libc.so.6       0000003A5741EC5D  Unknown             Unknown  Unknown
cp.x             0000000000407B59  Unknown             Unknown  Unknown
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image             PC             Routine          Line       Source
cp.x             0000000000468B71  Unknown             Unknown  Unknown
cp.x             000000000045C415  Unknown             Unknown  Unknown
cp.x             0000000000592EF2  Unknown             Unknown  Unknown
cp.x             0000000000474902  Unknown             Unknown  Unknown
cp.x             000000000042A094  Unknown             Unknown  Unknown
cp.x             0000000000407D50  Unknown             Unknown  Unknown
cp.x             0000000000407C5C  Unknown             Unknown  Unknown
libc.so.6       0000003A5741EC5D  Unknown             Unknown  Unknown
cp.x             0000000000407B59  Unknown             Unknown  Unknown
Error condition encountered during test: exit status = 174
Aborting

..........................
..........................
..........................
..........................

/usr/local/espresso-4.3.1/examples/example34 : starting

This example shows how to use vdw.x to calculate dynamic
polarizability of methane molecule in simplified version
   of the one in ph.x (see example33) by using Thomas-Fermi
   and von Weizsaecker approximation

  executables directory: /usr/local/espresso-4.3.1/bin
  pseudo directory:    /usr/local/espresso-4.3.1/pseudo
  temporary directory: /root/tmp

  checking that needed directories and files exist... done

  running pw.x as: mpirun -np 2  /usr/local/espresso-4.3.1/bin/pw.x
  running vdw.x as: mpirun -np 2  /usr/local/espresso-4.3.1/bin/vdw.x

  cleaning /root/tmp... done
  running the scf calculation... done
  running the dynamic polarizability calculation ...application called MPI_Abort(MPI_COMM_WORLD, 0) - process 0
Error condition encountered during test: exit status = 137
Aborting

..........................
..........................
..........................
..........................

/usr/local/espresso-4.3.1/examples/example35 : starting

This example tests the Born effective charges and dielectric constant
together with the noncollinear or the spin-orbit part of the code
The collinear version for insulators with fixed total
magnetization is also tested.

  executables directory: /usr/local/espresso-4.3.1/bin
  pseudo directory:    /usr/local/espresso-4.3.1/pseudo
  temporary directory: /root/tmp

  checking that needed directories and files exist... done

  running pw.x as: mpirun -np 2  /usr/local/espresso-4.3.1/bin/pw.x
  running ph.x as: mpirun -np 2  /usr/local/espresso-4.3.1/bin/ph.x

  cleaning /root/tmp... done
  running pw.x for Si with gga-pbe and spin-orbit coupling... done
  running ph.x at Gamma for Si with gga-pbe and spin-orbit coupling... done
  running pw.x for C with noncolin=.true.... done
  running ph.x at Gamma for C with noncolin=.true.... done
  running pw.x at Gamma for O2 with LSDA and constrained magnetization... done
  running ph.x at Gamma for O2 with LSDA and constrained magnetization... done
  running pw.x at Gamma for O2 with noncolin=.true....application called MPI_Abort(MPI_COMM_WORLD, 0) - process 0
application called MPI_Abort(MPI_COMM_WORLD, 0) - process 1
Error condition encountered during test: exit status = 137
Aborting

..........................
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..........................
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/usr/local/espresso-4.3.1/examples/example36 : starting

This example tests pw.x with PAW in the noncollinear, spin-orbit case.
It calculates the band structure of ferromagnetic bcc-Fe,
and the phonon modes of relativistic Au at the gamma and X points

  executables directory: /usr/local/espresso-4.3.1/bin
  pseudo directory:    /usr/local/espresso-4.3.1/pseudo
  temporary directory: /root/tmp
  checking that needed directories and files exist... done

  running pw.x    as: mpirun -np 2  /usr/local/espresso-4.3.1/bin/pw.x
  running ph.x    as: mpirun -np 2  /usr/local/espresso-4.3.1/bin/ph.x
  running bands.x  as: mpirun -np 2  /usr/local/espresso-4.3.1/bin/bands.x
  running plotband.x  as: /usr/local/espresso-4.3.1/bin/plotband.x

  cleaning /root/tmp... done
  running the scf calculation for Au with PAW and spin-orbit... done
  running ph.x for Au at Gamma with PAW and spin-orbit... done
  running ph.x for Au at X with PAW and spin-orbit... done
  running the scf calculation for Fe with PAW spin-orbit... done
  running the band calculation for Fe with PAW and spin-orbit...application called MPI_Abort(MPI_COMM_WORLD, 0) - process 0
Error condition encountered during test: exit status = 137
Aborting

[ Last edited by yxcai on 2011-6-11 at 19:19 ]

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1楼 2011-06-11 15:05:12

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goldenfisher

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yxcai(金币+1):谢谢参与
franch(金币+2): 谢谢回帖交流 2011-06-13 11:14:57

看起来应该是你的机器的问题或者编译器的问题,建议重新安装

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2楼2011-06-12 23:45:56

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yxcai

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Originally posted by goldenfisher at 2011-06-12 23:45:56:
看起来应该是你的机器的问题或者编译器的问题,建议重新安装

目前我在运行VASP时,没有什么问题.

你在安装和运行所有Espresso4.3.1例子时都没有出现问题吗?

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3楼2011-06-13 17:11:18

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njuxyh

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yxcai(金币+1):谢谢参与

我也遇到了类似的问题，同求解阿

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4楼2011-06-18 17:35:11

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yxcai(金币+1):谢谢参与
youzhizhe(金币+2): 谢谢交流。 2011-06-21 09:01:34

到出错的目录下，检查一下输入文件。最新版本的输入文件中的keyword有点变更。但是例子所带的输入文件还是按照旧版的来设置的。

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5楼2011-06-21 08:34:51

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yxcai

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Originally posted by valenhou001 at 2011-06-21 08:34:51:
到出错的目录下，检查一下输入文件。最新版本的输入文件中的keyword有点变更。但是例子所带的输入文件还是按照旧版的来设置的。

谢谢回复,但从我的错误看好像不是输入文件的错误.

Fatal error in PMPI_Barrier: Invalid communicator, error stack:

forrtl: severe (174): SIGSEGV, segmentation fault occurred

...application called MPI_Abort(MPI_COMM_WORLD, 0) - process 0
Error condition encountered during test: exit status = 137

[ Last edited by yxcai on 2011-6-21 at 15:53 ]

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6楼2011-06-21 15:51:46

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franch(金币+1): 鼓励交流 2011-07-18 19:52:39

是不是这个版本不稳定？
我也是用这个，在运行例子的时候，
  cleaning /home/gtang/tmp... done
  running the scf calculation... done
  running pp.x to do a 2-d plot of the charge density...######################
##############################################################################
################
# FROM IOTK LIBRARY, VERSION 1.2.0
# UNRECOVERABLE ERROR (ierr=1)
# ERROR IN: iotk_scan_end (iotk_scan.spp:233)
# CVS Revision: 1.23
# foundl
# ERROR IN: iotk_close_read (iotk_files.spp:645)
# CVS Revision: 1.20
##############################################################################
########################################
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
Error condition encountered during test: exit status = 1
Aborting

刚装上去的时候，还能运行成功几个例子，到后来全都运行不了，我用的是cygwin。
有高手知道怎么回事么？或者解决方法是换个旧一点的版本？

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7楼2011-07-18 18:10:11

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贺仪

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这个软件用openmpi很好编译用起来错误也少。但是不能用intel的mpi，不但编译麻烦而且运行也常出错

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8楼2011-07-25 17:11:53

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franch(金币+1): 谢谢回帖交流 2011-07-25 21:45:39

建议重装试一试哦，祝福好运~~~

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9楼2011-07-25 21:09:15

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8楼: Originally posted by 贺仪 at 2011-07-25 17:11:53:
这个软件用openmpi很好编译用起来错误也少。但是不能用intel的mpi，不但编译麻烦而且运行也常出错

我用的就是openmpi，反倒是另外一个电脑装的是intel的还可以用啊

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10楼2011-08-03 05:10:54

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sg18408926

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yxcai(金币+1):谢谢参与

我用的版本是4.3，用intel编译可以通过，而且可以运行

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11楼2011-08-03 08:50:45

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引用回帖:

1000510楼: Originally posted by yxcai at 2011-06-11 15:05:12
Installation is OK. But a few errors occur during rung all example. Can someone eliminates them?

..........................
..........................
..........................
............ ...

楼主，你这个问题解决了没？我也遇见跟你一样的问题呢，VASP能用，这个软件就出错。

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12楼2012-11-26 10:58:37

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