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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

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

/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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..........................
..........................
/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樓 2011-06-11 15:05:12

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goldenfisher

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yxcai(金幣+1):謝謝參與
franch(金幣+2): 謝謝回帖交流 2011-06-13 11:14:57

看起來(lái)應(yīng)該是你的機(jī)器的問(wèn)題或者編譯器的問(wèn)題,建議重新安裝

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2樓2011-06-12 23:45:56

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yxcai

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引用回帖:

Originally posted by goldenfisher at 2011-06-12 23:45:56:
看起來(lái)應(yīng)該是你的機(jī)器的問(wèn)題或者編譯器的問(wèn)題,建議重新安裝

目前我在運(yùn)行VASP時(shí),沒(méi)有什么問(wèn)題.

你在安裝和運(yùn)行所有Espresso4.3.1例子時(shí)都沒(méi)有出現(xiàn)問(wèn)題嗎?

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3樓2011-06-13 17:11:18

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yxcai(金幣+1):謝謝參與

我也遇到了類似的問(wèn)題，同求解阿

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4樓2011-06-18 17:35:11

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valenhou001

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youzhizhe(金幣+2): 謝謝交流。 2011-06-21 09:01:34

到出錯(cuò)的目錄下，檢查一下輸入文件。最新版本的輸入文件中的keyword有點(diǎn)變更。但是例子所帶的輸入文件還是按照舊版的來(lái)設(shè)置的。

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5樓2011-06-21 08:34:51

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yxcai

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引用回帖:

Originally posted by valenhou001 at 2011-06-21 08:34:51:
到出錯(cuò)的目錄下，檢查一下輸入文件。最新版本的輸入文件中的keyword有點(diǎn)變更。但是例子所帶的輸入文件還是按照舊版的來(lái)設(shè)置的。

謝謝回復(fù),但從我的錯(cuò)誤看好像不是輸入文件的錯(cuò)誤.

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樓2011-06-21 15:51:46

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yxcai(金幣+1):謝謝參與
franch(金幣+1): 鼓勵(lì)交流 2011-07-18 19:52:39

是不是這個(gè)版本不穩(wěn)定？
我也是用這個(gè)，在運(yùn)行例子的時(shí)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

剛裝上去的時(shí)候，還能運(yùn)行成功幾個(gè)例子，到后來(lái)全都運(yùn)行不了，我用的是cygwin。
有高手知道怎么回事么？或者解決方法是換個(gè)舊一點(diǎn)的版本？

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7樓2011-07-18 18:10:11

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這個(gè)軟件用openmpi很好編譯用起來(lái)錯(cuò)誤也少。但是不能用intel的mpi，不但編譯麻煩而且運(yùn)行也常出錯(cuò)

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8樓2011-07-25 17:11:53

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建議重裝試一試哦，祝福好運(yùn)~~~

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9樓2011-07-25 21:09:15

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引用回帖:

8樓: Originally posted by 賀儀 at 2011-07-25 17:11:53:
這個(gè)軟件用openmpi很好編譯用起來(lái)錯(cuò)誤也少。但是不能用intel的mpi，不但編譯麻煩而且運(yùn)行也常出錯(cuò)

我用的就是openmpi，反倒是另外一個(gè)電腦裝的是intel的還可以用啊

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10樓2011-08-03 05:10:54

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yxcai(金幣+1):謝謝參與

我用的版本是4.3，用intel編譯可以通過(guò)，而且可以運(yùn)行

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11樓2011-08-03 08:50:45

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引用回帖:

1000510樓: 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?

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

樓主，你這個(gè)問(wèn)題解決了沒(méi)？我也遇見(jiàn)跟你一樣的問(wèn)題呢，VASP能用，這個(gè)軟件就出錯(cuò)。

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12樓2012-11-26 10:58:37

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